Bis(μ-<i>N</i>-benzyl-<i>N</i>-furfuryldithiocarbamato)-1:2κ^3^<i>S</i>,<i>S</i>':<i>S</i>';2:1κ^3^<i>S</i>,<i>S</i>':<i>S</i>'-bis[(<i>N</i>-benzyl-<i>N</i>-furfuryldithiocarbamato-κ^2^<i>S</i>,<i>S</i>')cadmium]
Kant, Rajni; Gupta, Vivek K.; Kapoor, Kamini; Valarmathi, P.; Thirumaran, S.; Acta Crystallographica Section E 68 (2012) m12–m13; doi:10.1107/S1600536811051348

data_2233253
_publ_section_title
;
 Bis(\m-<i>N</i>-benzyl-<i>N</i>-furfuryldithiocarbamato)-1:2\k^3^<i>S</i>,<i>S</i>':<i>S</i>';2:1\k^3^<i>S</i>,<i>S</i>':<i>S</i>'-bis[(<i>N</i>-benzyl-<i>N</i>-furfuryldithiocarbamato-\k^2^<i>S</i>,<i>S</i>')cadmium]
;
_journal_coeditor_code           NC2254
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m12
_journal_page_last               m13
_journal_paper_doi               10.1107/S1600536811051348
_journal_volume                  68
_journal_year                    2012
_chemical_formula_iupac          '[Cd2 (C13 H12 N O S2)4]'
_chemical_formula_moiety         'C52 H48 Cd2 N4 O4 S8'
_chemical_formula_sum            'C52 H48 Cd2 N4 O4 S8'
_chemical_formula_weight         1274.22
_chemical_melting_point          419
_chemical_name_systematic
;
Bis(\m-<i>N</i>-benzyl-<i>N</i>-furfuryldithiocarbamato)-
1:2\k^3^<i>S</i>,<i>S</i>':<i>S</i>';2:1\k^3^<i>S</i>,<i>S</i>':<i>S</i>'-
bis[(<i>N</i>-benzyl-<i>N</i>-furfuryldithiocarbamato-
\k^2^<i>S</i>,<i>S</i>')cadmium]
;
_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           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 97.383(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.7922(3)
_cell_length_b                   14.7253(6)
_cell_length_c                   16.9352(6)
_cell_measurement_reflns_used    12062
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      26.3358
_cell_measurement_theta_min      3.1928
_cell_volume                     2669.00(16)
_computing_cell_refinement       'CrysAlis PRO (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis PRO (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis PRO (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'PLATON (Spek, 2009) and PARST (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector_area_resol_mean 16.1049
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur Sapphire3'
_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  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0167
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            25547
_diffrn_reflns_theta_full        26.39
_diffrn_reflns_theta_max         26.39
_diffrn_reflns_theta_min         3.20
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.158
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.97602
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrysAlis RED; Oxford Diffraction, 2007)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.462
_refine_diff_density_min         -0.276
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         5392
_refine_ls_number_restraints     50
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0289
_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^)+(0.0273P)^2^+1.0970P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0633
_refine_ls_wR_factor_ref         0.0673
_reflns_number_gt                4546
_reflns_number_total             5392
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            nc2254.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2233253
_cod_database_fobs_code          2233253