μ-Oxo-bis[(2,3,12,13-tetrabromo-5,10,15,20-tetraphenylporphyrinato)iron(III)] bis(dichloromethane) solvate
Li, Ming; Shang, Maoyu; Duval, Hugues F.; Scheidt, W. Robert; Acta Crystallographica Section C 56 (2000) 1206–1207; doi:10.1107/S0108270100010222

data_2011390
_publ_section_title
;\m-Oxo-bis[(2,3,12,13-tetrabromo-5,10,15,20-tetraphenylporphyrinato)iron(III)]
 bis(dichloromethane) solvate
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1206
_journal_page_last               1207
_journal_paper_doi               10.1107/S0108270100010222
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Fe2 O (C44 H24 Br4 N4)2], 2C H2 Cl2'
_chemical_formula_moiety         'C88 H48 Br8 Fe2 N8 O, 2C H2 Cl2'
_chemical_formula_sum            'C90 H52 Br8 Cl4 Fe2 N8 O'
_chemical_formula_weight         2154.18
_chemical_name_systematic
;
[(TPPBr4)Fe]2O.2CH2Cl2
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 119.104(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   35.161(6)
_cell_length_b                   13.763(6)
_cell_length_c                   18.845(3)
_cell_measurement_reflns_used    250
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     7968(4)
_computing_cell_refinement       MADNES
_computing_data_collection       'MADNES (Messerschmitt & Pflugrath, 1987)'
_computing_data_reduction        MADNES
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'SHELXTL (Siemens, 1994)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      130(2)
_diffrn_detector_area_resol_mean 8.2/10.9
_diffrn_measured_fraction_theta_full .918
_diffrn_measured_fraction_theta_max .918
_diffrn_measurement_device_type  'Enraf-Nonius FAST area-detector'
_diffrn_measurement_method       'Ellipsoid-mask fitting'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .049
_diffrn_reflns_av_sigmaI/netI    .0400
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -35
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25463
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         2.16
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.565
_exptl_absorpt_correction_T_max  .694
_exptl_absorpt_correction_T_min  .492
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'empirical (Blessing, 1997)'
_exptl_crystal_colour            red--brown
_exptl_crystal_density_diffrn    1.796
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             4224
_exptl_crystal_size_max          .32
_exptl_crystal_size_mid          .12
_exptl_crystal_size_min          .08
_refine_diff_density_max         1.16
_refine_diff_density_min         -.63
_refine_ls_extinction_coef       .00097(5)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    'idealized with riding models'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     511
_refine_ls_number_reflns         9134
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          .054
_refine_ls_R_factor_gt           .040
_refine_ls_shift/su_max          .003
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0581P)^2^+11.1319P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .099
_reflns_number_gt                7483
_reflns_number_total             9134
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bk1532.cif
_cod_data_source_block           I
_cod_original_cell_volume        7968.4
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2011390
_cod_database_fobs_code          2011390