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_7010099
_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 Cl Co N6 O4 S2'
_chemical_formula_weight         604.05
_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             'Tue Jun 17 18:29:20 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                100.06(2)
_cell_angle_beta                 93.74(2)
_cell_angle_gamma                100.16(2)
_cell_formula_units_Z            2
_cell_length_a                   9.981(2)
_cell_length_b                   15.610(4)
_cell_length_c                   8.943(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      44.2
_cell_measurement_theta_min      39.9
_cell_volume                     1343.8(5)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    'DIRDIF92 (PATTY)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       AFC6R
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      0.01926
_diffrn_orient_matrix_UB_12      -0.03318
_diffrn_orient_matrix_UB_13      0.08252
_diffrn_orient_matrix_UB_21      -0.02126
_diffrn_orient_matrix_UB_22      -0.05690
_diffrn_orient_matrix_UB_23      -0.07602
_diffrn_orient_matrix_UB_31      0.09818
_diffrn_orient_matrix_UB_32      0.00738
_diffrn_orient_matrix_UB_33      -0.02086
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  4.01
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            6565
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        -4.24
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.934
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.497
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   Walker&Stuart_DIFABS
_exptl_crystal_colour            red
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_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.690
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         3359
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0479
_refine_ls_shift/esd_max         0.0021
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0500
_reflns_number_observed          3359
_reflns_number_total             6212
_reflns_observed_criterion       3.00
_cod_data_source_file            b005906o.txt
_cod_data_source_block           '[CuL]ClO4'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 69 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1343.9(6)
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C22 H33 Cl Co N6 O4 S2 '
_cod_database_code               7010099