Dichloridobis[ethyl 2-(2-amino-1,3-thiazol-4-yl)acetate-κ^2^<i>O</i>,<i>N</i>^3^]cadmium
Zhang, Lai-Jun; Chen, Fa-Yun; Liu, Guang-Yi; Chen, Xiao; Chen, Zhi-Feng; Acta Crystallographica Section E 68 (2012) m788–m789; doi:10.1107/S1600536812021976

data_2235277
_publ_section_title
;
 Dichloridobis[ethyl
 2-(2-amino-1,3-thiazol-4-yl)acetate-\k^2^<i>O</i>,<i>N</i>^3^]cadmium
;
_journal_coeditor_code           VN2035
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m788
_journal_page_last               m789
_journal_paper_doi               10.1107/S1600536812021976
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd Cl2 (C7 H10 N2 O2 S)2]'
_chemical_formula_moiety         'C14 H20 Cd Cl2 N4 O4 S2'
_chemical_formula_sum            'C14 H20 Cd Cl2 N4 O4 S2'
_chemical_formula_weight         555.76
_chemical_name_systematic
;
Dichloridobis[ethyl
2-(2-amino-1,3-thiazol-4-yl)acetate-\k^2^<i>O</i>,<i>N</i>^3^]cadmium
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_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                 105.41(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.860(3)
_cell_length_b                   16.630(3)
_cell_length_c                   16.220(3)
_cell_measurement_reflns_used    8288
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      56.276
_cell_measurement_theta_min      4.750
_cell_volume                     4384.3(15)
_computing_cell_refinement       '<i>SAINT-Plus</i> (Bruker, 2007)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2007)'
_computing_data_reduction        '<i>SAINT-Plus</i> (Bruker, 2007)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_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  0.0153
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14070
_diffrn_reflns_theta_full        28.39
_diffrn_reflns_theta_max         28.39
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    1.456
_exptl_absorpt_correction_T_max  0.8924
_exptl_absorpt_correction_T_min  0.8332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.684
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             2224
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.475
_refine_diff_density_min         -0.280
_refine_ls_abs_structure_details 'Flack (1983), 3396 Friedel pairs'
_refine_ls_abs_structure_Flack   0.003(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.021
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     492
_refine_ls_number_reflns         8707
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0239
_refine_ls_R_factor_gt           0.0215
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0214P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0473
_refine_ls_wR_factor_ref         0.0483
_reflns_number_gt                8223
_reflns_number_total             8707
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            vn2035.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'C c'
_cod_database_code               2235277
_cod_database_fobs_code          2235277