A Spectrochemical Walk: Single-Site Perturbation within a Series of Six-Coordinate Ferrous Complexes
Christian R. Goldsmith; Robert T. Jonas; Adam P. Cole; T. Daniel P. Stack; Inorganic Chemistry 41 (2002) 4642–4652; doi:10.1021/ic025616z

data_4318468
_publ_section_title
;
 A Spectrochemical Walk: Single-Site Perturbation within a Series of
 Six-Coordinate Ferrous Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4642
_journal_page_last               4652
_journal_paper_doi               10.1021/ic025616z
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C31 H27 Cl F3 Fe N5 O6 S'
_chemical_formula_weight         745.94
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 102
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.3963
_cell_length_b                   14.8554
_cell_length_c                   23.0908
_cell_measurement_reflns_used    0
_cell_measurement_temperature    273.2
_cell_measurement_theta_max      0.0
_cell_measurement_theta_min      0.0
_cell_volume                     6172.459
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan for Windows (MSC, 1997)'
_computing_publication_material  'teXsan for Windows (MSC, 1997)'
_computing_structure_refinement  'teXsan for Windows (MSC, 1997)'
_diffrn_ambient_temperature      273.2
_diffrn_measurement_device       unknown
_diffrn_orient_matrix_UB_11      0.00381
_diffrn_orient_matrix_UB_12      0.00563
_diffrn_orient_matrix_UB_13      0.04370
_diffrn_orient_matrix_UB_21      0.05497
_diffrn_orient_matrix_UB_22      -0.00962
_diffrn_orient_matrix_UB_23      0.00687
_diffrn_orient_matrix_UB_31      0.00767
_diffrn_orient_matrix_UB_32      0.06639
_diffrn_orient_matrix_UB_33      -0.00269
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7109
_diffrn_reflns_av_R_equivalents  0.03013
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            11670
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        -2.68
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.716
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.851
_exptl_absorpt_correction_type
;

\y scans (North,Phillips & Matthews, 1968)

;
_exptl_crystal_colour            unknown
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_density_meas      ?
_exptl_crystal_description       unknown
_exptl_crystal_F_000             3056.00
_exptl_crystal_size_max          0.00
_exptl_crystal_size_mid          0.00
_exptl_crystal_size_min          0.00
_refine_diff_density_max         0.93
_refine_diff_density_min         -0.56
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.120
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     865
_refine_ls_number_reflns         6702
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.0220
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00001|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0570
_reflns_number_gt                6702
_reflns_number_total             11358
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            ic025616z_3.cif
_cod_data_source_block           '_RTJII294'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        6166.4(0)
_cod_original_sg_symbol_H-M      'P 21/a '
_cod_original_formula_sum        'C62 H54 Cl2 F6 Fe2 N10 O12 S2 '
_cod_database_code               4318468