A μ-Oxo-bis[iron(III) porphyrin] Complex
Schaefer, W. P.; Ellis, P. E.; Lyons, J. E.; Shaikh, S. N.; Acta Crystallographica Section C 51 (1995) 2252–2255; doi:10.1107/S0108270195005701

data_2004097
_publ_section_title
;
 A \m-Oxo-bis[iron(III) porphyrin] Complex
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2252
_journal_page_last               2255
_journal_paper_doi               10.1107/S0108270195005701
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C72 H84 Fe2 N12 O9'
_chemical_formula_weight         1373.22
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 91.02(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.163(3)
_cell_length_b                   28.912(8)
_cell_length_c                   16.286(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      10.5
_cell_measurement_theta_min      4.5
_cell_volume                     7139(4)
_computing_cell_refinement       'CAD-4 Software'
_computing_data_collection       'CAD-4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'CRYM (Duchamp, 1964)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  CRYM
_computing_structure_refinement  CRYM
_computing_structure_solution    CRYM
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.056
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            14033
_diffrn_reflns_theta_max         20
_diffrn_standards_decay_%        <0.5
_diffrn_standards_interval_time  150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.466
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'dark red-purple'
_exptl_crystal_density_diffrn    1.28
_exptl_crystal_description       'needles, diamond cross section'
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.56
_refine_diff_density_min         -0.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.40
_refine_ls_hydrogen_treatment    'noref, positions calculated, C-H 0.95\%A'
_refine_ls_number_parameters     611
_refine_ls_number_reflns         6661
_refine_ls_R_factor_obs
;0.086 from 5900 reflections, F~o~^2^ > 0, 0.052 from 3872 reflections,
F~o~^2^ > 3\s(Fo^2^)
;
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/\s^2^(Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.013
_reflns_number_observed          6661
_reflns_number_total             6661
_reflns_observed_criterion
'all reflections used, F~o~^2^ positive and negative'
_cod_data_source_file            bk1130.cif
_cod_data_source_block           bk1130a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(Fo^2^)' was changed
to 'calc'. New tag '_refine_ls_weighting_details' was created. The
value of the new tag was set to 'w = 1/\s^2^(Fo^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        7138(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004097