Bis(μ-pyridine-2,3-dicarboxylato)bis[aqua(2,2'-diamino-4,4'-bi-1,3-thiazole)cobalt(II)] decahydrate
Yuan-Yuan Lin; Guang-Hua Chen; Yan-Ping Yu; Bing-Xin Liu; Acta Crystallographica Section E 63 (2007) m2178–m2179; doi:10.1107/S160053680703454X

data_2214916
_publ_section_title
;Bis(\m-pyridine-2,3-dicarboxylato)bis[aqua(2,2'-diamino-4,4'-bi-1,3-thiazole)cobalt(II)]
 decahydrate
;
_journal_coeditor_code           XU2294
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2178
_journal_page_last               m2179
_journal_paper_doi               10.1107/S160053680703454X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Co2 (C7 H3 N O4)2 (C6 H6 N4 O S2)2 (H2 O)2] , 10H2 O'
_chemical_formula_moiety         'C26 H22 Co2 N10 O10 S4 , 10H2 O'
_chemical_formula_sum            'C26 H42 Co2 N10 O20 S4'
_chemical_formula_weight         1060.80
_chemical_name_systematic
;
Bis(\m-pyridine-2,3-dicarboxylato)bis[aqua(2,2'-diamino-4,4'-bi-1,3-\
thiazole)cobalt(II)] decahydrate
;
_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           SHELXL97
_cell_angle_alpha                74.269(2)
_cell_angle_beta                 82.864(2)
_cell_angle_gamma                87.713(2)
_cell_formula_units_Z            1
_cell_length_a                   8.1415(12)
_cell_length_b                   11.2685(17)
_cell_length_c                   12.0084(18)
_cell_measurement_reflns_used    3550
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      2.2
_cell_volume                     1052.2(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 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    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      295(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID IP'
_diffrn_measurement_method       \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  0.024
_diffrn_reflns_av_sigmaI/netI    0.052
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5510
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         2.2
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.076
_exptl_absorpt_correction_T_max  0.850
_exptl_absorpt_correction_T_min  0.785
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.674
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             546
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3653
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.055
_refine_ls_R_factor_gt           0.041
_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^)+(0.0371P)^2^+0.1585P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.086
_refine_ls_wR_factor_ref         0.094
_reflns_number_gt                2911
_reflns_number_total             3653
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2294.cif
_cod_data_source_block           I
_cod_database_code               2214916
_cod_database_fobs_code          2214916