Molecular Stereochemistry of [Fe^III^(TPP)(OCOCF~3~)]
Moy, S. A.; González, J. A.; Wilson, L. J.; Acta Crystallographica Section C 51 (1995) 1490–1494; doi:10.1107/S010827019401334X

data_2003751
_publ_section_title
;
 Molecular Stereochemistry of [Fe^III^(TPP)(OCOCF~3~)]
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1490
_journal_page_last               1494
_journal_paper_doi               10.1107/S010827019401334X
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        THF/heptane
_chemical_formula_sum            'C46 H28 F3 Fe N4 O2'
_chemical_formula_weight         781.6
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 96.10(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.212(3)
_cell_length_b                   17.390(4)
_cell_length_c                   14.840(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    193
_cell_measurement_theta_max      17.66
_cell_measurement_theta_min      12.52
_cell_volume                     3646.9(12)
_diffrn_measurement_device       'Rigaku AFC5S'
_diffrn_measurement_method       2\q--\w
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.037
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            9006
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        -0.24
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.4707
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.9671
_exptl_absorpt_correction_type   \y-scans
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.423
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1604
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.95
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     508
_refine_ls_number_reflns         4167
_refine_ls_R_factor_obs          0.064
_refine_ls_shift/esd_max         0.00
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(F~o~)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.083
_reflns_number_observed          4167
_reflns_number_total             8669
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            bk0001.cif
_cod_data_source_block           bk0001a
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '?' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-13

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F~o~)' 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^(F~o~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3647.0(10)
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_original_formula_sum        'C46 H28 F3 Fe1 N4 O2'
_cod_database_code               2003751