Bis[4-amino-<i>N</i>-(pyrimidin-2-yl)benzenesulfonamidato]-κ^2^<i>N</i>,<i>N</i>';κ<i>N</i>-aquabis(dimethylformamide-κ<i>O</i>)cadmium(II) monohydrate
Hossain, G. M. Golzar; Acta Crystallographica Section E 67 (2011) m805–m806; doi:10.1107/S1600536811019635

data_2230344
_publ_section_title
;
 Bis[4-amino-<i>N</i>-(pyrimidin-2-yl)benzenesulfonamidato]-\k^2^<i>N</i>,<i>N</i>';\k<i>N</i>-aquabis(dimethylformamide-\k<i>O</i>)cadmium(II)
 monohydrate
;
_journal_coeditor_code           HB5888
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m805
_journal_page_last               m806
_journal_paper_doi               10.1107/S1600536811019635
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac
'[Cd (C10 H9 N4 O2 S)2 (C3 H7 N O)2 (H2 O)], H2 O'
_chemical_formula_moiety         'C26 H34 Cd N10 O7 S2, H2 O'
_chemical_formula_sum            'C26 H36 Cd N10 O8 S2'
_chemical_formula_weight         793.17
_chemical_name_systematic
;
Bis[4-amino-<i>N</i>-(pyrimidin-2-
yl)benzenesulfonamidato]-\k^2^<i>N</i>,<i>N</i>';\k<i>N</i>-
aquabis(dimethylformamide-\k<i>O</i>)cadmium(II) monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL97
_cell_angle_alpha                90.00
_cell_angle_beta                 103.2030(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   13.9012(3)
_cell_length_b                   9.9763(2)
_cell_length_c                   23.8147(5)
_cell_measurement_reflns_used    7313
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     3215.38(12)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius KappaCCD'
_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  0.0797
_diffrn_reflns_av_sigmaI/netI    0.0702
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            24302
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         3.12
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.873
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.918
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.638
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1624
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.632
_refine_diff_density_min         -1.064
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         7313
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0417
_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^)+(0.0412P)^2^+1.8016P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0910
_refine_ls_wR_factor_ref         0.0988
_reflns_number_gt                5720
_reflns_number_total             7313
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5888.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2230344
_cod_database_fobs_code          2230344