Aquachlorobis(1,10-phenanthroline)cobalt(II) chloride thioacetamide solvate
Zhong, H.; Zeng, X.-R.; Luo, Q.-Y.; Acta Crystallographica Section E 63 (2007) m221–m223; doi:10.1107/S1600536806053530

data_2211708
_publ_section_title
;
 Aquachlorobis(1,10-phenanthroline)cobalt(II) chloride thioacetamide
 solvate
;
_journal_coeditor_code           AT2184
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m221
_journal_page_last               m223
_journal_paper_doi               10.1107/S1600536806053530
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Co Cl (C12 H8 N2)2 (H2 O)] Cl, C2 H5 N S'
_chemical_formula_moiety         'C24 H18 Cl N4 Co O +, Cl -, C2 H5 N S'
_chemical_formula_sum            'C26 H23 Cl2 Co N5 O S'
_chemical_formula_weight         583.38
_chemical_name_systematic
;
Aquachlorobis(1,10-phenanthroline)cobalt(II) chloride thioacetamide solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                64.382(4)
_cell_angle_beta                 86.963(4)
_cell_angle_gamma                78.633(4)
_cell_formula_units_Z            2
_cell_length_a                   9.785(3)
_cell_length_b                   11.350(3)
_cell_length_c                   12.799(4)
_cell_measurement_reflns_used    3178
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      25.851
_cell_measurement_theta_min      2.648
_cell_volume                     1255.7(6)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Siemens, 1996)'
_computing_data_reduction        'SAINT (Siemens, 1996)'
_computing_molecular_graphics    SHELXL97
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-II area-detector'
_diffrn_measurement_method       '\f and \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  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0488
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            8636
_diffrn_reflns_theta_full        26.70
_diffrn_reflns_theta_max         26.70
_diffrn_reflns_theta_min         1.77
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.010
_exptl_absorpt_correction_T_max  0.8462
_exptl_absorpt_correction_T_min  0.7240
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.543
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.789
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     333
_refine_ls_number_reflns         5128
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0808
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1P)^2^+0.801P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1532
_refine_ls_wR_factor_ref         0.1641
_reflns_number_gt                3284
_reflns_number_total             5128
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            at2184.cif
_cod_data_source_block           I
_cod_database_code               2211708
_cod_database_fobs_code          2211708