<i>catena</i>-Poly[[[bis(thiourea-κ<i>S</i>)cadmium]-di-μ-thiocyanato-κ^2^<i>N</i>:<i>S</i>;κ^2^<i>S</i>:<i>N</i>] dihydrate]
Mietlarek-Kropidłowska, Anna; Chojnacki, Jaroslaw; Acta Crystallographica Section E 68 (2012) m1051–m1052; doi:10.1107/S1600536812030267

data_2235793
_publ_section_title
;
 <i>catena</i>-Poly[[[bis(thiourea-\k<i>S</i>)cadmium]-di-\m-thiocyanato-\k^2^<i>N</i>:<i>S</i>;\k^2^<i>S</i>:<i>N</i>]
 dihydrate]
;
_journal_coeditor_code           FJ2575
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1051
_journal_page_last               m1052
_journal_paper_doi               10.1107/S1600536812030267
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd (N C S)2 (C H4 N2 S)2], 2H2 O'
_chemical_formula_moiety         'C4 H8 Cd N6 S4, 2(H2 O)'
_chemical_formula_sum            'C4 H12 Cd N6 O2 S4'
_chemical_formula_weight         416.84
_chemical_melting_point          460
_chemical_name_systematic
;
<i>catena</i>-Poly[[[bis(thiourea-\k<i>S</i>)cadmium]-di-\m-thiocyanato-
\k^2^<i>N</i>:<i>S</i>;\k^2^<i>S</i>:<i>N</i>] dihydrate]
;
_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_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                73.413(4)
_cell_angle_beta                 76.926(4)
_cell_angle_gamma                88.856(4)
_cell_formula_units_Z            1
_cell_length_a                   5.8533(3)
_cell_length_b                   7.3527(3)
_cell_length_c                   8.8630(4)
_cell_measurement_reflns_used    4676
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.7604
_cell_measurement_theta_min      2.8881
_cell_volume                     355.69(3)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2008)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2008)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2008)'
_computing_molecular_graphics
;
ORTEP-3 (Farrugia, 1997) and Mercury (Macrae <i>et al.</i>,
2006)
;
_computing_publication_material
;
WinGX (Farrugia, 1999) and publCIF (Westrip, 2010)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1
_diffrn_measured_fraction_theta_max 1
_diffrn_measurement_device_type  'Oxford Diffraction KM-4-CCD'
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0362
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7642
_diffrn_reflns_theta_full        31
_diffrn_reflns_theta_max         31
_diffrn_reflns_theta_min         2.89
_exptl_absorpt_coefficient_mu    2.121
_exptl_absorpt_correction_T_max  0.725
_exptl_absorpt_correction_T_min  0.558
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
[CrysAlis PRO (Oxford Diffraction, 2008), based on expressions derived
by
Clark & Reid (1995)]
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.946
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             206
_exptl_crystal_size_max          0.53
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.47
_refine_diff_density_min         -0.512
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.05
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         2268
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.05
_refine_ls_R_factor_all          0.0362
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0266P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0584
_refine_ls_wR_factor_ref         0.0623
_reflns_number_gt                1985
_reflns_number_total             2268
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fj2575.cif
_cod_data_source_block           I
_cod_database_code               2235793
_cod_database_fobs_code          2235793