Bis(μ-<i>N</i>,<i>N</i>-diallyldithiocarbamato)bis[(<i>N</i>,<i>N</i>-diallyldithiocarbamato)cadmium]
Onwudiwe, Damian C.; Hrubaru, Madalina; Hosten, Eric C.; Arderne, Charmaine; Acta Crystallographica Section E 73 (2017) 1353–1356; doi:10.1107/S2056989017011616

data_2242291
_publ_section_title
;
 Bis(\m-<i>N</i>,<i>N</i>-diallyldithiocarbamato)bis[(<i>N</i>,<i>N</i>-diallyldithiocarbamato)cadmium]
;
_journal_coeditor_code           ZL2710
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1353
_journal_page_last               1356
_journal_paper_doi               10.1107/S2056989017011616
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Cd2 (C7 H10 N S2)4]'
_chemical_formula_moiety         'C28 H40 Cd2 N4 S8'
_chemical_formula_sum            'C28 H40 Cd2 N4 S8'
_chemical_formula_weight         913.92
_chemical_name_systematic
Bis(\m-<i>N</i>,<i>N</i>-diallyldithiocarbamato)bis[(<i>N</i>,<i>N</i>-diallyldithiocarbamato)cadmium]
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                75.8580(10)
_cell_angle_beta                 78.4600(10)
_cell_angle_gamma                77.4880(10)
_cell_formula_units_Z            1
_cell_length_a                   8.0872(2)
_cell_length_b                   9.4146(2)
_cell_length_c                   13.0721(3)
_cell_measurement_reflns_used    9892
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      28.37
_cell_measurement_theta_min      3.11
_cell_volume                     930.75(4)
_computing_cell_refinement
;
APEX2 (Bruker, 2011)
;
_computing_data_collection
;
<i>BIS</i> (Bruker, 2011)
;
_computing_data_reduction
;
SAINT (Bruker, 2009)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012)
;
_computing_publication_material
;
PLATON (Spek, 2009) and Mercury (Macrae et al., 2008)
;
_computing_structure_refinement
;
SHELXL2017 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0146
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16101
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.372
_diffrn_reflns_theta_min         2.497
_exptl_absorpt_coefficient_mu    1.616
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8239
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2011)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_description       platelet
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.595
_exptl_crystal_size_mid          0.441
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.281
_refine_diff_density_min         -0.308
_refine_ls_extinction_coef       0.0173(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method
;
SHELXL2017 (Sheldrick, 2015)
;
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         4644
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.0168
_refine_ls_R_factor_gt           0.0150
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0111P)^2^+0.3546P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0356
_refine_ls_wR_factor_ref         0.0371
_reflns_number_gt                4391
_reflns_number_total             4644
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            zl2710sup1.cif
_cod_data_source_block           I
_cod_database_code               2242291
_shelx_estimated_absorpt_t_min   0.446
_shelx_estimated_absorpt_t_max   0.771
_shelx_hkl_checksum              95104
_shelx_res_checksum              47630
_cod_database_fobs_code 2242291