Tris(2-amino-1,3-thiazole-κ<i>N</i>^3^)(7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylato-κ^3^<i>O</i>^2^,<i>O</i>^3^,<i>O</i>^7^)cadmium(II) dihydrate
Wang, Na; Wu, Yi-Zhou; Lin, Qiu-Yue; Acta Crystallographica Section E 66 (2010) m961–m962; doi:10.1107/S1600536810027170

data_2227107
_publ_section_title
;
 Tris(2-amino-1,3-thiazole-\k<i>N</i>^3^)(7-oxabicyclo[2.2.1]heptane-2,3-dicarboxylato-\k^3^<i>O</i>^2^,<i>O</i>^3^,<i>O</i>^7^)cadmium(II)
 dihydrate
;
_journal_coeditor_code           WM2366
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m961
_journal_page_last               m962
_journal_paper_doi               10.1107/S1600536810027170
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Cd (C8 H8 O5) (C3 H4 N2 S)3], 2H2 O'
_chemical_formula_moiety         'C17 H20 Cd N6 O5 S3, 2(H2 O)'
_chemical_formula_sum            'C17 H24 Cd N6 O7 S3'
_chemical_formula_weight         633.00
_chemical_name_systematic
;
Tris(2-amino-1,3-thiazole-\k<i>N</i>^3^)(7-oxabicyclo[2.2.1]heptane-2,3-
dicarboxylato-\k^3^<i>O</i>^2^,<i>O</i>^3^,<i>O</i>^7^)cadmium(II) dihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 101.980(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6457(3)
_cell_length_b                   9.9255(3)
_cell_length_c                   25.4653(9)
_cell_measurement_reflns_used    1039
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.57
_cell_measurement_theta_min      1.63
_cell_volume                     2384.91(13)
_computing_cell_refinement       'SAINT (Bruker, 2006)'
_computing_data_collection       'APEX2 (Bruker, 2006)'
_computing_data_reduction        'SAINT (Bruker, 2006)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEXII 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  0.1000
_diffrn_reflns_av_sigmaI/netI    0.1327
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            19757
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.63
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.230
_exptl_absorpt_correction_T_max  .95
_exptl_absorpt_correction_T_min  .90
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1280
_exptl_crystal_size_max          .084
_exptl_crystal_size_mid          .077
_exptl_crystal_size_min          .044
_refine_diff_density_max         0.803
_refine_diff_density_min         -0.688
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         5480
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_gt           0.0570
_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^)+(0.0267P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0957
_refine_ls_wR_factor_ref         0.1188
_reflns_number_gt                2777
_reflns_number_total             5480
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wm2366.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2227107
_cod_database_fobs_code          2227107