Aquachlorobis(1,10-phenanthroline)cobalt(II) chloride thiourea solvate
Zhong, Hua; Zeng, Xi-Rui; Liu, Yin-Qiu; Luo, Qiu-Yan; Acta Crystallographica Section E 62 (2006) m2925–m2927; doi:10.1107/S1600536806041122

data_2211060
_publ_section_title
;
 Aquachlorobis(1,10-phenanthroline)cobalt(II) chloride thiourea solvate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2925
_journal_page_last               m2927
_journal_paper_doi               10.1107/S1600536806041122
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac
'[Co Cl (C12 H8 N2 )2 (H2 O) ]Cl ,(N H2)2 C S'
_chemical_formula_moiety         'C24 H18 Cl Co N4 O, C H4 N2 S, Cl'
_chemical_formula_sum            'C25 H22 Cl2 Co N6 O S'
_chemical_formula_weight         584.38
_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                64.2230(10)
_cell_angle_beta                 86.9470(10)
_cell_angle_gamma                78.7480(10)
_cell_formula_units_Z            2
_cell_length_a                   9.8147(9)
_cell_length_b                   11.3517(11)
_cell_length_c                   12.8454(12)
_cell_measurement_reflns_used    2467
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      24.964
_cell_measurement_theta_min      2.639
_cell_volume                     1263.2(2)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    APEX2
_computing_publication_material  APEX2
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measurement_device_type  'Bruker APEX-II area-detector diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0304
_diffrn_reflns_av_sigmaI/netI    0.0687
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8804
_diffrn_reflns_theta_full        26.85
_diffrn_reflns_theta_max         26.85
_diffrn_reflns_theta_min         1.76
_exptl_absorpt_coefficient_mu    1.005
_exptl_absorpt_correction_T_max  0.9150
_exptl_absorpt_correction_T_min  0.8151
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2004)'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.536
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             598
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.170
_refine_diff_density_min         -0.798
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     330
_refine_ls_number_reflns         5320
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.074
_refine_ls_R_factor_all          0.0897
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1010P)^2^+0.0100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1644
_refine_ls_wR_factor_ref         0.1813
_reflns_number_gt                3160
_reflns_number_total             5320
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hk2146.cif
_cod_data_source_block           I
_cod_database_code               2211060
_cod_database_fobs_code          2211060