Di-μ~2~-aqua-bis[aqua(2,2'-diamino-4,4'-bi-1,3-thiazole-κ^2^<i>N</i>,<i>N</i>')(4-nitrobenzoato-κ<i>O</i>)cadmium(II)] bis(4-nitrobenzoate)
Guang-Hua Chen; Yuan-Yuan Lin; Yan-Ping Yu; Bing-Xin Liu; Acta Crystallographica Section E 63 (2007) m1915–m1916; doi:10.1107/S1600536807028462

data_2214457
_publ_section_title
;Di-\m~2~-aqua-bis[aqua(2,2'-diamino-4,4'-bi-1,3-thiazole-\k^2^<i>N</i>,<i>N</i>')(4-nitrobenzoato-\k<i>O</i>)cadmium(II)]
 bis(4-nitrobenzoate)
;
_journal_coeditor_code           XU2275
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1915
_journal_page_last               m1916
_journal_paper_doi               10.1107/S1600536807028462
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac
'[Cd2 (C7 H4 N O4)2 (C6 H10 N4 O2 S2)2] (C7 H4 N O4)2'
_chemical_formula_moiety         'C26 H28 Cd2 N10 O12 S4 2+ , 2C7 H4 N O4 -'
_chemical_formula_sum            'C40 H36 Cd2 N12 O20 S4'
_chemical_formula_weight         1357.85
_chemical_name_systematic
;
Di-\m~2~-aqua-bis[aqua(2,2'-diamino-4,4'-bi-1,3-thiazole-\k^2^N,N')(4-
nitrobenzoato-\kO)cadmium(II)] bis(4-nitrobenzoate)
;
_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                97.7410(10)
_cell_angle_beta                 102.6000(10)
_cell_angle_gamma                100.8170(10)
_cell_formula_units_Z            1
_cell_length_a                   7.6045(10)
_cell_length_b                   10.7869(14)
_cell_length_c                   16.118(2)
_cell_measurement_reflns_used    4280
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      25.02
_cell_measurement_theta_min      1.96
_cell_volume                     1245.9(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction
'CrystalStructure (Rigaku/MSC and Rigaku, 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  0.019
_diffrn_reflns_av_sigmaI/netI    0.039
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6467
_diffrn_reflns_theta_full        25.0
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.9
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.112
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.710
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             680
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.32
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.039
_refine_ls_R_factor_gt           0.032
_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^)+(0.027P)^2^+0.7682P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.067
_refine_ls_wR_factor_ref         0.072
_reflns_number_gt                3751
_reflns_number_total             4310
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            xu2275.cif
_cod_data_source_block           I
_cod_database_code               2214457
_cod_database_fobs_code          2214457