Bis(μ~2~-<i>N</i>-methyl-<i>N</i>-phenyldithiocarbamato)-κ^3^<i>S</i>,<i>S</i>':<i>S</i>;κ^3^<i>S</i>:<i>S</i>,<i>S</i>'-bis[(<i>N</i>-methyl-<i>N</i>-phenyldithiocarbamato-κ^2^<i>S</i>,<i>S</i>')cadmium]: crystal structure and Hirshfeld surface analysis
Suwardi, Siti Aisyah Nabilah; Lee, See Mun; Lo, Kong Mun; Jotani, Mukesh M.; Tiekink, Edward R. T.; Acta Crystallographica Section E 73 (2017) 429–433; doi:10.1107/S2056989017002705

data_2242035
_publ_section_title
;
 Bis(\m~2~-<i>N</i>-methyl-<i>N</i>-phenyldithiocarbamato)-\k^3^<i>S</i>,<i>S</i>':<i>S</i>;\k^3^<i>S</i>:<i>S</i>,<i>S</i>'-bis[(<i>N</i>-methyl-<i>N</i>-phenyldithiocarbamato-\k^2^<i>S</i>,<i>S</i>')cadmium]:
 crystal structure and Hirshfeld surface analysis
;
_journal_coeditor_code           HB7659
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              429
_journal_page_last               433
_journal_paper_doi               10.1107/S2056989017002705
_journal_volume                  73
_journal_year                    2017
_chemical_formula_iupac          '[Cd2 (C8 H8 N S2)4]'
_chemical_formula_moiety         'C32 H32 Cd2 N4 S8'
_chemical_formula_sum            'C32 H32 Cd2 N4 S8'
_chemical_formula_weight         953.92
_chemical_name_systematic
Bis(\m~2~-<i>N</i>-methyl-<i>N</i>-phenyldithiocarbamato)-\k^3^<i>S</i>,<i>S</i>':<i>S</i>;\k^3^<i>S</i>:<i>S</i>,<i>S</i>'-bis[(<i>N</i>-methyl-<i>N</i>-phenyldithiocarbamato-\k^2^<i>S</i>,<i>S</i>')cadmium(II)]
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 98.247(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.7972(6)
_cell_length_b                   6.4445(3)
_cell_length_c                   22.5820(10)
_cell_measurement_reflns_used    4387
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.79
_cell_measurement_theta_min      3.44
_cell_volume                     1843.11(15)
_computing_cell_refinement
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_collection
;
CrysAlis PRO (Agilent, 2013)
;
_computing_data_reduction
;
CrysAlis PRO (Agilent, 2013)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4041
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.893
_diffrn_measurement_device_type
'Agilent SuperNova Dual Source diffractometer with an Atlas detector'
_diffrn_measurement_method       '\w scan'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            11881
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.224
_diffrn_reflns_theta_min         3.217
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.637
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.73069
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlis PRO; Agilent, 2013)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.476
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     210
_refine_ls_number_reflns         4894
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0371
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0331P)^2^+0.5876P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0859
_reflns_number_gt                3804
_reflns_number_total             4894
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7659sup1.cif
_cod_data_source_block           I
_cod_database_code               2242035
_shelx_estimated_absorpt_t_min   0.735
_shelx_estimated_absorpt_t_max   0.853
_shelx_hkl_checksum              30369
_shelx_res_checksum              85555
_cod_database_fobs_code 2242035