Synthesis, X-ray crystal structures and properties of chromium complexes with semiquinonate and catecholate
Chang, Ho-Chol; Ishii, Tomohiko; Kondo, Mitsuru; Kitagawa, Susumu; Journal of the Chemical Society, Dalton Transactions  (1999) 2467–; doi:10.1039/a902162k

data_7027393
_publ_section_title
;
 Synthesis, X-ray crystal structures and properties of chromium complexes
 with semiquinonate and catecholate
;
_journal_issue                   15
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2467
_journal_paper_doi               10.1039/a902162k
_journal_year                    1999
_chemical_formula_sum            'C35 H20 Br12 Cr O6 S8'
_chemical_formula_weight         1803.86
_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'
_audit_creation_date             'Thu Mar 11 14:48:00 1999'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                109.62(2)
_cell_angle_beta                 99.31(2)
_cell_angle_gamma                91.86(2)
_cell_formula_units_Z            2
_cell_length_a                   14.303(2)
_cell_length_b                   15.084(3)
_cell_length_c                   12.907(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      15.0
_cell_measurement_theta_min      14.6
_cell_volume                     2577.1(12)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      296.2
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.03886
_diffrn_orient_matrix_UB_12      -0.00697
_diffrn_orient_matrix_UB_13      0.05509
_diffrn_orient_matrix_UB_21      -0.05864
_diffrn_orient_matrix_UB_22      0.00933
_diffrn_orient_matrix_UB_23      -0.04762
_diffrn_orient_matrix_UB_31      -0.01069
_diffrn_orient_matrix_UB_32      -0.06973
_diffrn_orient_matrix_UB_33      -0.04121
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.053
_diffrn_reflns_av_sigmaI/netI    0.157
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10193
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         2.58
_diffrn_standards_decay_%        -0.69
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.919
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.140
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.324
_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
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_exptl_crystal_size_min          0.100
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_refine_diff_density_min         -0.97
_refine_ls_extinction_method     none
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_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     503
_refine_ls_number_reflns         3658
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0632
_refine_ls_R_factor_gt           0.0632
_refine_ls_shift/su_max          0.0030
_refine_ls_shift/su_mean         0.0000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00009|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0638
_refine_ls_wR_factor_ref         0.0638
_reflns_number_gt                3658
_reflns_number_total             9815
_reflns_observed_criterion       >2.0sigma(I)
_cod_data_source_file            902162ksup1.cif
_cod_data_source_block           3b
_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        2577(1)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C35 H20 Br12 Cr O6 S8 '
_cod_database_code               7027393