Syntheses, structure and properties of cobalt-(II) and -(III) complexes of pentadentate N4S ligands with appended pyrazolyl groups: evidence for cobalt(II)‒dioxygen reversible binding
Bhattacharyya, Sudeep; Ghosh, Dipesh; Mukhopadhyay, Suman; Jensen, William P.; Tiekink, Edward R. T.; Chaudhury, Muktimoy; Journal of the Chemical Society, Dalton Transactions  (2000) 4677–; doi:10.1039/b005906o

data_7010100
_publ_section_title
;
 Syntheses, structure and properties of cobalt-(II) and -(III)
 complexes of pentadentate N4S ligands with appended pyrazolyl groups:
 evidence for cobalt(II)--dioxygen reversible binding
;
_journal_issue                   24
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              4677
_journal_paper_doi               10.1039/b005906o
_journal_year                    2000
_chemical_formula_sum            'C22 H33 Cl2 Co N6 O4 S2'
_chemical_formula_weight         639.50
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 92.50(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.86(1)
_cell_length_b                   13.13(1)
_cell_length_c                   16.01(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    135
_cell_measurement_theta_max      23.1
_cell_measurement_theta_min      19.1
_cell_volume                     2701(4)
_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
;
SIR92 (Altomare, et. al. 1993)
;
_diffrn_ambient_temperature      135
_diffrn_measurement_device       'Rigaku AFC6R'
_diffrn_measurement_method       \w-2\q
_diffrn_orient_matrix_UB_11      -0.06196
_diffrn_orient_matrix_UB_12      -0.01192
_diffrn_orient_matrix_UB_13      -0.03869
_diffrn_orient_matrix_UB_21      -0.00143
_diffrn_orient_matrix_UB_22      -0.07305
_diffrn_orient_matrix_UB_23      0.01756
_diffrn_orient_matrix_UB_31      -0.04707
_diffrn_orient_matrix_UB_32      0.01791
_diffrn_orient_matrix_UB_33      0.04588
_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  0.13043
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6801
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.63
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        -8.11
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.029
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type
;
\DF (DIFABS; Walker & Stuart, 1983)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.573
_exptl_crystal_density_meas      ?
_exptl_crystal_description       wedge
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.97
_refine_diff_density_min         -0.77
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.140
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     333
_refine_ls_number_reflns         3603
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0700
_refine_ls_shift/su_max          0.0100
_refine_ls_shift/su_mean         0.0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00036|Fo|^2^]'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.0810
_reflns_number_gt                3603
_reflns_number_total             6525
_reflns_threshold_expression     I>3.00\s(I)
_cod_data_source_file            b005906o.txt
_cod_data_source_block           '_[CoLCl]ClO4'
_cod_original_sg_symbol_H-M      'P 21/c     '
_cod_original_formula_sum        'C22 H33 Cl2 Co N6 O4 S2 '
_cod_database_code               7010100