Triaquabis[(2-nitrophenylsulfanyl)acetato-κ^2^<i>O</i>,<i>O</i>']cadmium(II) dihydrate
Hou, Yan-Jun; Sun, Zhi-Zhong; Yu, Ying-Hui; Li, Bai-Yan; Hou, Guang-Feng; Acta Crystallographica Section E 63 (2007) m1506–m1506; doi:10.1107/S1600536807019472

data_2213487
_publ_section_title
;Triaquabis[(2-nitrophenylsulfanyl)acetato-\k^2^<i>O</i>,<i>O</i>']cadmium(II)
 dihydrate
;
_journal_coeditor_code           NG2254
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1506
_journal_page_last               m1506
_journal_paper_doi               10.1107/S1600536807019472
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Cd1 (C8 H6 N O4 S)2 (H2 O)3], 2H2 O'
_chemical_formula_moiety         'C16 H18 Cd N2 O11 S2, 2H2 O'
_chemical_formula_sum            'C16 H22 Cd N2 O13 S2'
_chemical_formula_weight         626.91
_chemical_name_systematic
;
Triaquabis[(2-nitrophenylsulfanyl)acetato-\k^2^O,O']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
_cell_angle_alpha                90.00
_cell_angle_beta                 97.350(18)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.550(7)
_cell_length_b                   8.216(3)
_cell_length_c                   14.703(7)
_cell_measurement_reflns_used    16259
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      54.96
_cell_measurement_theta_min      6.19
_cell_volume                     2342.2(16)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2002)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 1997b)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997a)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       '\w scan'
_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  0.0355
_diffrn_reflns_av_sigmaI/netI    0.0339
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            21719
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.179
_exptl_absorpt_correction_T_max  0.8411
_exptl_absorpt_correction_T_min  0.7683
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.778
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.612
_refine_diff_density_min         -0.309
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.005
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5356
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0459
_refine_ls_R_factor_gt           0.0301
_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^)+(0.0397P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0697
_refine_ls_wR_factor_ref         0.0754
_reflns_number_gt                3874
_reflns_number_total             5356
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ng2254.cif
_cod_data_source_block           I
_cod_original_cell_volume        2342.3(17)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2213487
_cod_database_fobs_code          2213487