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_4318467
_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 F6 Fe N5 O9 S2'
_chemical_formula_weight         847.54
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                80.68(2)
_cell_angle_beta                 87.72(1)
_cell_angle_gamma                62.49(1)
_cell_formula_units_Z            2
_cell_length_a                   11.794(1)
_cell_length_b                   12.291(2)
_cell_length_c                   13.954(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    476.2
_cell_measurement_theta_max      18.0
_cell_measurement_theta_min      9.9
_cell_volume                     1769.0(6)
_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)'
_computing_structure_solution
;

SAPI91 (Fan, 1991)

;
_diffrn_ambient_temperature      476.2
_diffrn_measurement_device       unknown
_diffrn_measurement_method       \w
_diffrn_orient_matrix_UB_11      0.04003
_diffrn_orient_matrix_UB_12      -0.09254
_diffrn_orient_matrix_UB_13      0.00524
_diffrn_orient_matrix_UB_21      0.01223
_diffrn_orient_matrix_UB_22      -0.00885
_diffrn_orient_matrix_UB_23      0.07187
_diffrn_orient_matrix_UB_31      -0.08598
_diffrn_orient_matrix_UB_32      0.00344
_diffrn_orient_matrix_UB_33      0.00948
_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  0.18799
_diffrn_reflns_limit_h_max       -100
_diffrn_reflns_limit_h_min       100
_diffrn_reflns_limit_k_max       -100
_diffrn_reflns_limit_k_min       100
_diffrn_reflns_limit_l_max       -100
_diffrn_reflns_limit_l_min       100
_diffrn_reflns_number            6529
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         24.98
_diffrn_reflns_theta_min         0.00
_diffrn_standards_decay_%        -81.94
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.636
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             864.00
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
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_refine_diff_density_max         0.99
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.720
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     487
_refine_ls_number_reflns         3510
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0780
_refine_ls_shift/su_max          0.6160
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00002|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0710
_reflns_number_gt                3510
_reflns_number_total             6200
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            ic025616z_2.cif
_cod_data_source_block           '_[Fe(PY5)(H2O)](OTf)2_RTJI'
_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        1769.1(6)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C31 H27 F6 Fe N5 O9 S2 '
_cod_database_code               4318467