Diacetatobis(2-aminobenzothiazole-κ<i>N</i>)cobalt(II)
Hümeyra Batı; Hanife Saraçoĝlu; Nezihe Çalıs̨kan; Serkan Soylu; Acta Crystallographica Section C 61 (2005) m342–m343; doi:10.1107/S0108270105016811

data_2014995
_publ_section_title
;
 Diacetatobis(2-aminobenzothiazole-\k<i>N</i>)cobalt(II)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m342
_journal_page_last               m343
_journal_paper_doi               10.1107/S0108270105016811
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Co (C2 H3 O2)2 (C7 H6 N2 S)2]'
_chemical_formula_moiety         'C18 H18 Co N4 O4 S2'
_chemical_formula_sum            'C18 H18 Co N4 O4 S2'
_chemical_formula_weight         477.43
_chemical_name_systematic
;
Diacetatobis(2-aminobenzothiazole-\kN)cobalt(II)
;
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   8.3049(4)
_cell_length_b                   27.1833(16)
_cell_length_c                   8.9868(5)
_cell_measurement_reflns_used    22768
_cell_measurement_temperature    100
_cell_measurement_theta_max      26.15
_cell_measurement_theta_min      1.50
_cell_volume                     2028.81(19)
_computing_cell_refinement       X-AREA
_computing_data_collection       'X-AREA (Stoe & Cie, 2002)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2002)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGx (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELX86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean 6.67
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Stoe IPDS-II'
_diffrn_measurement_method       '\f or \w?'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0540
_diffrn_reflns_av_sigmaI/netI    0.0276
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            23485
_diffrn_reflns_theta_full        26.06
_diffrn_reflns_theta_max         26.06
_diffrn_reflns_theta_min         1.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.085
_exptl_absorpt_correction_T_max  0.8297
_exptl_absorpt_correction_T_min  0.6132
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(X-RED32; Stoe & Cie 2002)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.563
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             980
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.177
_exptl_crystal_size_min          0.110
_refine_diff_density_max         0.223
_refine_diff_density_min         -0.501
_refine_ls_abs_structure_details 'Flack (1983), 1720 Friedel pairs'
_refine_ls_abs_structure_Flack   -0.005(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     264
_refine_ls_number_reflns         3861
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0261
_refine_ls_R_factor_gt           0.0247
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0460P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0629
_reflns_number_gt                3697
_reflns_number_total             3861
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1521.cif
_cod_data_source_block           I
_cod_database_code               2014995
_cod_database_fobs_code          2014995