[<i>meso</i>-5,10,15,20-Tetrakis(4-methoxyphenyl)porphinato]bis(trimethyl phosphito)iron(II)
Toupet, L.; Legrand, N.; Bondon, A.; Simonneaux, G.; Acta Crystallographica Section C 50 (1994) 1014–1016; doi:10.1107/S0108270193011102

data_2009894
_publ_section_title
;
 [<i>meso</i>-5,10,15,20-Tetrakis(4-methoxyphenyl)porphinato]bis(trimethyl
 phosphito)iron(II)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1014
_journal_page_last               1016
_journal_paper_doi               10.1107/S0108270193011102
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C54 H54 Fe1 N4 O10 P2'
_chemical_formula_sum            'C54 H54 Fe N4 O10 P2'
_chemical_formula_weight         1036.9
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c c n'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   21.122(3)
_cell_length_b                   20.705(6)
_cell_length_c                   11.610(7)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294
_cell_measurement_theta_max      12
_cell_measurement_theta_min      7
_cell_volume                     5077(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.70926
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4879
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.417
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.356
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.32
_refine_diff_density_min         0.05
_refine_ls_goodness_of_fit_obs   1.9
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     404
_refine_ls_number_reflns         2362
_refine_ls_R_factor_obs          0.055
_refine_ls_shift/esd_max         0.6
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(I) + (0.04F~o~^2^)^2^]^1/2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.052
_reflns_number_observed          2362
_reflns_number_total             4879
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            pa1063.cif
_cod_data_source_block           pa1063_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(I) +
(0.04F~o~^2^)^2^]^1/2^' 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^(I) + (0.04F~o~^2^)^2^]^1/2^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        5078(2)
_cod_original_formula_sum        'C54 H54 Fe1 N4 O10 P2'
_cod_database_code               2009894