Crystal and molecular structure of bis(imidazole)(meso-tetraphenylporphinato)iron(III) chloride. A classic molecule revisited
The crystal and molecular structure of the low-spin compound (Fe(TPP)(HIm)/sub 2/)Cl has been determined by X-ray diffraction methods. The asymetric unit of structure contains two independent half (Fe(TPP)(HIm)/sub 2/)/sup +/ ions. Each ion has required inversion symmetry, and the two axial ligand p...
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| Veröffentlicht in: | J. Am. Chem. Soc.; (United States) 1987-04, Vol.109 (7), p.1958-1963 |
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| container_end_page | 1963 |
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| container_issue | 7 |
| container_start_page | 1958 |
| container_title | J. Am. Chem. Soc.; (United States) |
| container_volume | 109 |
| creator | Scheidt, W. Robert Osvath, Sarah R Lee, Young Ja |
| description | The crystal and molecular structure of the low-spin compound (Fe(TPP)(HIm)/sub 2/)Cl has been determined by X-ray diffraction methods. The asymetric unit of structure contains two independent half (Fe(TPP)(HIm)/sub 2/)/sup +/ ions. Each ion has required inversion symmetry, and the two axial ligand planes within each ion are thus parallel. The two ions have distinctly different orientations of the imidazoles with respect to the porphyrin and give rise to two overlapping EPR signals. The differing orientations of the axial ligands also lead to changes in the rhombicity of the coordination bond parameters, a previously unrecognized effect in low-spin ferric porphyrinates. The differing orientations of the axial ligands appear to result from participation in an extended hydrogen bonding network in the crystalline lattice. Crystal data: space group P anti 1, Z = 2, a = 13.331 (2) A, b = 17.688 (3) A, c = 11.213 (2) A, ..cap alpha.. = 107.99 (1)/sup 0/, ..beta.. = 94.70 (1)/sup 0/, and ..gamma.. = 69.68 (1)/sup 0/ at 292 K. |
| doi_str_mv | 10.1021/ja00241a010 |
| format | Article |
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A classic molecule revisited</title><source>ACS Publications</source><creator>Scheidt, W. Robert ; Osvath, Sarah R ; Lee, Young Ja</creator><creatorcontrib>Scheidt, W. Robert ; Osvath, Sarah R ; Lee, Young Ja ; Univ. of Notre Dame, IN</creatorcontrib><description>The crystal and molecular structure of the low-spin compound (Fe(TPP)(HIm)/sub 2/)Cl has been determined by X-ray diffraction methods. The asymetric unit of structure contains two independent half (Fe(TPP)(HIm)/sub 2/)/sup +/ ions. Each ion has required inversion symmetry, and the two axial ligand planes within each ion are thus parallel. The two ions have distinctly different orientations of the imidazoles with respect to the porphyrin and give rise to two overlapping EPR signals. The differing orientations of the axial ligands also lead to changes in the rhombicity of the coordination bond parameters, a previously unrecognized effect in low-spin ferric porphyrinates. The differing orientations of the axial ligands appear to result from participation in an extended hydrogen bonding network in the crystalline lattice. Crystal data: space group P anti 1, Z = 2, a = 13.331 (2) A, b = 17.688 (3) A, c = 11.213 (2) A, ..cap alpha.. = 107.99 (1)/sup 0/, ..beta.. = 94.70 (1)/sup 0/, and ..gamma.. = 69.68 (1)/sup 0/ at 292 K.</description><identifier>ISSN: 0002-7863</identifier><identifier>EISSN: 1520-5126</identifier><identifier>DOI: 10.1021/ja00241a010</identifier><identifier>CODEN: JACSAT</identifier><language>eng</language><publisher>Washington, DC: American Chemical Society</publisher><subject>400201 - Chemical & Physicochemical Properties ; CARBOXYLIC ACIDS ; CHLORIDES ; CHLORINE COMPOUNDS ; COHERENT SCATTERING ; COMPLEXES ; Condensed matter: structure, mechanical and thermal properties ; CRYSTAL STRUCTURE ; DATA ; DIFFRACTION ; Exact sciences and technology ; EXPERIMENTAL DATA ; HALIDES ; HALOGEN COMPOUNDS ; HETEROCYCLIC ACIDS ; HETEROCYCLIC COMPOUNDS ; INFORMATION ; Inorganic compounds ; INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY ; IRON COMPLEXES ; LATTICE PARAMETERS ; LIGANDS ; Metal complexes ; MOLECULAR STRUCTURE ; NUMERICAL DATA ; ORGANIC ACIDS ; ORGANIC COMPOUNDS ; ORGANIC NITROGEN COMPOUNDS ; Physics ; PORPHYRINS ; SCATTERING ; SPACE GROUPS ; Structure of solids and liquids; crystallography ; Structure of specific crystalline solids ; TRANSITION ELEMENT COMPLEXES ; X-RAY DIFFRACTION</subject><ispartof>J. 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Soc.; (United States), 1987-04, Vol.109 (7), p.1958-1963</ispartof><rights>1988 INIST-CNRS</rights><lds50>peer_reviewed</lds50><woscitedreferencessubscribed>false</woscitedreferencessubscribed><citedby>FETCH-LOGICAL-a423t-d85659b6ca31a1f7d2578bcdc0e5af42aaef3d62f0ed044894cfff874fcb8b5b3</citedby></display><links><openurl>$$Topenurl_article</openurl><openurlfulltext>$$Topenurlfull_article</openurlfulltext><thumbnail>$$Tsyndetics_thumb_exl</thumbnail><linktopdf>$$Uhttps://pubs.acs.org/doi/pdf/10.1021/ja00241a010$$EPDF$$P50$$Gacs$$H</linktopdf><linktohtml>$$Uhttps://pubs.acs.org/doi/10.1021/ja00241a010$$EHTML$$P50$$Gacs$$H</linktohtml><link.rule.ids>314,776,780,881,2751,27055,27903,27904,56716,56766</link.rule.ids><backlink>$$Uhttp://pascal-francis.inist.fr/vibad/index.php?action=getRecordDetail&idt=7430691$$DView record in Pascal Francis$$Hfree_for_read</backlink><backlink>$$Uhttps://www.osti.gov/biblio/6367561$$D View this record in Osti.gov$$Hfree_for_read</backlink></links><search><creatorcontrib>Scheidt, W. Robert</creatorcontrib><creatorcontrib>Osvath, Sarah R</creatorcontrib><creatorcontrib>Lee, Young Ja</creatorcontrib><creatorcontrib>Univ. of Notre Dame, IN</creatorcontrib><title>Crystal and molecular structure of bis(imidazole)(meso-tetraphenylporphinato)iron(III) chloride. A classic molecule revisited</title><title>J. Am. Chem. Soc.; (United States)</title><addtitle>J. Am. Chem. Soc</addtitle><description>The crystal and molecular structure of the low-spin compound (Fe(TPP)(HIm)/sub 2/)Cl has been determined by X-ray diffraction methods. The asymetric unit of structure contains two independent half (Fe(TPP)(HIm)/sub 2/)/sup +/ ions. Each ion has required inversion symmetry, and the two axial ligand planes within each ion are thus parallel. The two ions have distinctly different orientations of the imidazoles with respect to the porphyrin and give rise to two overlapping EPR signals. The differing orientations of the axial ligands also lead to changes in the rhombicity of the coordination bond parameters, a previously unrecognized effect in low-spin ferric porphyrinates. The differing orientations of the axial ligands appear to result from participation in an extended hydrogen bonding network in the crystalline lattice. Crystal data: space group P anti 1, Z = 2, a = 13.331 (2) A, b = 17.688 (3) A, c = 11.213 (2) A, ..cap alpha.. = 107.99 (1)/sup 0/, ..beta.. = 94.70 (1)/sup 0/, and ..gamma.. = 69.68 (1)/sup 0/ at 292 K.</description><subject>400201 - Chemical & Physicochemical Properties</subject><subject>CARBOXYLIC ACIDS</subject><subject>CHLORIDES</subject><subject>CHLORINE COMPOUNDS</subject><subject>COHERENT SCATTERING</subject><subject>COMPLEXES</subject><subject>Condensed matter: structure, mechanical and thermal properties</subject><subject>CRYSTAL STRUCTURE</subject><subject>DATA</subject><subject>DIFFRACTION</subject><subject>Exact sciences and technology</subject><subject>EXPERIMENTAL DATA</subject><subject>HALIDES</subject><subject>HALOGEN COMPOUNDS</subject><subject>HETEROCYCLIC ACIDS</subject><subject>HETEROCYCLIC COMPOUNDS</subject><subject>INFORMATION</subject><subject>Inorganic compounds</subject><subject>INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY</subject><subject>IRON COMPLEXES</subject><subject>LATTICE PARAMETERS</subject><subject>LIGANDS</subject><subject>Metal complexes</subject><subject>MOLECULAR STRUCTURE</subject><subject>NUMERICAL DATA</subject><subject>ORGANIC ACIDS</subject><subject>ORGANIC COMPOUNDS</subject><subject>ORGANIC NITROGEN COMPOUNDS</subject><subject>Physics</subject><subject>PORPHYRINS</subject><subject>SCATTERING</subject><subject>SPACE GROUPS</subject><subject>Structure of solids and liquids; crystallography</subject><subject>Structure of specific crystalline solids</subject><subject>TRANSITION ELEMENT COMPLEXES</subject><subject>X-RAY DIFFRACTION</subject><issn>0002-7863</issn><issn>1520-5126</issn><fulltext>true</fulltext><rsrctype>article</rsrctype><creationdate>1987</creationdate><recordtype>article</recordtype><recordid>eNptkEGLFDEQhYMoOK6e_ANBBGeQXpN0ku45LsOqA8uqOF68hOpKwmTs6TRJRhzB_24vrYsHT0Xxvnr1eIQ85-ySM8HfHIAxITkwzh6QBVeCVYoL_ZAs2CRUTavrx-RJzodplaLlC_Jrk865QE9hsPQYe4enHhLNJZ2wnJKj0dMu5GU4Bgs_J321PLocq-JKgnHvhnM_xjTuwwAlrkKKw3K73a4o7vuYgnWX9IpiDzkH_GvvaHLfQw7F2afkkYc-u2d_5gX58vZ6t3lf3Xx4t91c3VQgRV0q2yqt1p1GqDlw31ihmrZDi8wp8FIAOF9bLTxzlknZriV679tGeuzaTnX1BXkx-8Zcgsk4_cY9xmFwWIyudaM0n6DXM4Qp5pycN2MKR0hnw5m5q9f8U-9Ev5zpETJC7xMMGPL9SSNrptd3ptWMhVzcj3sZ0jejm7pRZvfxsxHr210tPn01txP_auYBsznEUxqmXv4b4DdaJ5gx</recordid><startdate>19870401</startdate><enddate>19870401</enddate><creator>Scheidt, W. Robert</creator><creator>Osvath, Sarah R</creator><creator>Lee, Young Ja</creator><general>American Chemical Society</general><scope>BSCLL</scope><scope>IQODW</scope><scope>AAYXX</scope><scope>CITATION</scope><scope>OTOTI</scope></search><sort><creationdate>19870401</creationdate><title>Crystal and molecular structure of bis(imidazole)(meso-tetraphenylporphinato)iron(III) chloride. A classic molecule revisited</title><author>Scheidt, W. Robert ; Osvath, Sarah R ; Lee, Young Ja</author></sort><facets><frbrtype>5</frbrtype><frbrgroupid>cdi_FETCH-LOGICAL-a423t-d85659b6ca31a1f7d2578bcdc0e5af42aaef3d62f0ed044894cfff874fcb8b5b3</frbrgroupid><rsrctype>articles</rsrctype><prefilter>articles</prefilter><language>eng</language><creationdate>1987</creationdate><topic>400201 - Chemical & Physicochemical Properties</topic><topic>CARBOXYLIC ACIDS</topic><topic>CHLORIDES</topic><topic>CHLORINE COMPOUNDS</topic><topic>COHERENT SCATTERING</topic><topic>COMPLEXES</topic><topic>Condensed matter: structure, mechanical and thermal properties</topic><topic>CRYSTAL STRUCTURE</topic><topic>DATA</topic><topic>DIFFRACTION</topic><topic>Exact sciences and technology</topic><topic>EXPERIMENTAL DATA</topic><topic>HALIDES</topic><topic>HALOGEN COMPOUNDS</topic><topic>HETEROCYCLIC ACIDS</topic><topic>HETEROCYCLIC COMPOUNDS</topic><topic>INFORMATION</topic><topic>Inorganic compounds</topic><topic>INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY</topic><topic>IRON COMPLEXES</topic><topic>LATTICE PARAMETERS</topic><topic>LIGANDS</topic><topic>Metal complexes</topic><topic>MOLECULAR STRUCTURE</topic><topic>NUMERICAL DATA</topic><topic>ORGANIC ACIDS</topic><topic>ORGANIC COMPOUNDS</topic><topic>ORGANIC NITROGEN COMPOUNDS</topic><topic>Physics</topic><topic>PORPHYRINS</topic><topic>SCATTERING</topic><topic>SPACE GROUPS</topic><topic>Structure of solids and liquids; crystallography</topic><topic>Structure of specific crystalline solids</topic><topic>TRANSITION ELEMENT COMPLEXES</topic><topic>X-RAY DIFFRACTION</topic><toplevel>peer_reviewed</toplevel><toplevel>online_resources</toplevel><creatorcontrib>Scheidt, W. Robert</creatorcontrib><creatorcontrib>Osvath, Sarah R</creatorcontrib><creatorcontrib>Lee, Young Ja</creatorcontrib><creatorcontrib>Univ. of Notre Dame, IN</creatorcontrib><collection>Istex</collection><collection>Pascal-Francis</collection><collection>CrossRef</collection><collection>OSTI.GOV</collection><jtitle>J. Am. Chem. Soc.; (United States)</jtitle></facets><delivery><delcategory>Remote Search Resource</delcategory><fulltext>fulltext</fulltext></delivery><addata><au>Scheidt, W. Robert</au><au>Osvath, Sarah R</au><au>Lee, Young Ja</au><aucorp>Univ. of Notre Dame, IN</aucorp><format>journal</format><genre>article</genre><ristype>JOUR</ristype><atitle>Crystal and molecular structure of bis(imidazole)(meso-tetraphenylporphinato)iron(III) chloride. A classic molecule revisited</atitle><jtitle>J. Am. Chem. Soc.; (United States)</jtitle><addtitle>J. Am. Chem. Soc</addtitle><date>1987-04-01</date><risdate>1987</risdate><volume>109</volume><issue>7</issue><spage>1958</spage><epage>1963</epage><pages>1958-1963</pages><issn>0002-7863</issn><eissn>1520-5126</eissn><coden>JACSAT</coden><abstract>The crystal and molecular structure of the low-spin compound (Fe(TPP)(HIm)/sub 2/)Cl has been determined by X-ray diffraction methods. The asymetric unit of structure contains two independent half (Fe(TPP)(HIm)/sub 2/)/sup +/ ions. Each ion has required inversion symmetry, and the two axial ligand planes within each ion are thus parallel. The two ions have distinctly different orientations of the imidazoles with respect to the porphyrin and give rise to two overlapping EPR signals. The differing orientations of the axial ligands also lead to changes in the rhombicity of the coordination bond parameters, a previously unrecognized effect in low-spin ferric porphyrinates. The differing orientations of the axial ligands appear to result from participation in an extended hydrogen bonding network in the crystalline lattice. Crystal data: space group P anti 1, Z = 2, a = 13.331 (2) A, b = 17.688 (3) A, c = 11.213 (2) A, ..cap alpha.. = 107.99 (1)/sup 0/, ..beta.. = 94.70 (1)/sup 0/, and ..gamma.. = 69.68 (1)/sup 0/ at 292 K.</abstract><cop>Washington, DC</cop><pub>American Chemical Society</pub><doi>10.1021/ja00241a010</doi><tpages>6</tpages></addata></record> |
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| identifier | ISSN: 0002-7863 |
| ispartof | J. Am. Chem. Soc.; (United States), 1987-04, Vol.109 (7), p.1958-1963 |
| issn | 0002-7863 1520-5126 |
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| source | ACS Publications |
| subjects | 400201 - Chemical & Physicochemical Properties CARBOXYLIC ACIDS CHLORIDES CHLORINE COMPOUNDS COHERENT SCATTERING COMPLEXES Condensed matter: structure, mechanical and thermal properties CRYSTAL STRUCTURE DATA DIFFRACTION Exact sciences and technology EXPERIMENTAL DATA HALIDES HALOGEN COMPOUNDS HETEROCYCLIC ACIDS HETEROCYCLIC COMPOUNDS INFORMATION Inorganic compounds INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY IRON COMPLEXES LATTICE PARAMETERS LIGANDS Metal complexes MOLECULAR STRUCTURE NUMERICAL DATA ORGANIC ACIDS ORGANIC COMPOUNDS ORGANIC NITROGEN COMPOUNDS Physics PORPHYRINS SCATTERING SPACE GROUPS Structure of solids and liquids crystallography Structure of specific crystalline solids TRANSITION ELEMENT COMPLEXES X-RAY DIFFRACTION |
| title | Crystal and molecular structure of bis(imidazole)(meso-tetraphenylporphinato)iron(III) chloride. A classic molecule revisited |
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