Four-Coordinate, Low-Spin (S= 0) and Six-Coordinate, High-Spin (S= 1) Nickel(II) Complexes of Tetraphenylporphyrins with β-Pyrrole Electron-Withdrawing Substituents: Porphyrin-Core Expansion and Conformation
Hugues Duval; Véronique Bulach; Jean Fischer; Raymond Weiss; Inorganic Chemistry 38 (1999) 5495–5501; doi:10.1021/ic990231a

data_4322417
_publ_contact_author_address
;
Laboratoire de Cristallochimie et de Chimie Structurale
Universite Louis Pasteur
UMR 7513
4, rue Blaise Pascal
67070 Strasbourg cedex
France
;
_publ_contact_author_email       fischer@chimie.u-strasbg.fr
_publ_contact_author_fax         '+33 (0)3 88 41 53 63'
_publ_contact_author_name
;
Fischer Jean
;
_publ_contact_author_phone       '+33 (0)3 88 41 60 58'
_publ_section_title
;
 Four-Coordinate, Low-Spin (S= 0) and Six-Coordinate, High-Spin (S= 1)
 Nickel(II) Complexes of Tetraphenylporphyrins with \b-Pyrrole
 Electron-Withdrawing Substituents: Porphyrin-Core Expansion and
 Conformation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5495
_journal_page_last               5501
_journal_paper_doi               10.1021/ic990231a
_journal_volume                  38
_journal_year                    1999
_chemical_formula_moiety         Ni(C48H24N8)2(C4H6N2).2CH2Cl2
_chemical_formula_sum            'C58 H40 Cl4 N12 Ni'
_chemical_formula_weight         1105.57
_chemical_name_systematic        ' ?'
_space_group_IT_number           15
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_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 113.13(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
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_cell_length_b                   10.948(1)
_cell_length_c                   19.459(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      20.6
_cell_measurement_theta_min      18.4
_cell_volume                     5251.2(12)
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_computing_data_collection       CAD4_(Enraf-Nonius,_1994)
_computing_data_reduction        process_MolEN_(Fair,_1990)
_computing_publication_material  BTABLE_PTABLE_CIF_IN_MolEN_(Fair,_1990)
_computing_structure_refinement  LSFM_MolEN_(Fair,_1990)
_computing_structure_solution    Direct_methods_(SIR,_Burla_et_al.,_1989)
_diffrn_ambient_temperature      294
_diffrn_measurement_device_type  Enraf_Nonius_CAD4
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_theta_min         2.5
_diffrn_source                   xray_tube
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_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.9155
_exptl_absorpt_correction_type   psi_scan_(North,_Phillips,_Mathews,_1968)
_exptl_crystal_colour            'dark blue'
_exptl_crystal_density_diffrn    1.40
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_refine_ls_shift/esd_mean        0.001
_refine_ls_shift/su_max          0.012
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.189
_refine_ls_wR_factor_ref         0.067
_reflns_number_gt                4384
_reflns_number_total             8339
_reflns_threshold_expression     >3.0\s(I)
_cod_data_source_file            ic990231a_1.cif
_cod_data_source_block           st753
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/(\s^2^(Fo^2^) + 0.0064
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w =
4Fo^2^/(\s^2^(Fo^2^) + 0.0064 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5251(2)
_cod_original_formula_sum        'C58 H40 Cl4 Ni N12'
_cod_database_code               4322417