Crystal Structure of Bis(μ-4-methylpiperidine-1-carbodithioato-1:2κ3S,S′:S′;2:1κ3S,S′:S′)bis[(4-methylpiperidine-1-carbodithioato-k2S,S′)cadmium(II)]
THIRUMARAN, S.; SRINIVASAN, N.; SHARMA, Vandana; GUPTA, Vivek K.; X-ray Structure Analysis Online 28 (2012) 21–; doi:10.2116/xraystruct.28.21

data_1551698
_publ_section_title
;
 Crystal Structure of
 Bis(\m-4-methylpiperidine-1-carbodithioato-1:2\k3S,S&#x2032;:S&#x2032;;2:1\k3S,S&#x2032;:S&#x2032;)bis[(4-methylpiperidine-1-carbodithioato-k2S,S&#x2032;)cadmium(II)]
;
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              21
_journal_paper_doi               10.2116/xraystruct.28.21
_journal_volume                  28
_journal_year                    2012
_chemical_formula_moiety         'C28 H48 Cd2 N4 S8'
_chemical_formula_sum            'C28 H48 Cd2 N4 S8'
_chemical_formula_weight         921.98
_chemical_name_systematic
;
Bis( -4-methylpiperidine-1-carbodithioato-1:2 3S,S':S';
2:1 3S,S':S')bis[(4-methylpiperidine-1-carbodithioato- 
2S,S')cadmium(II)] 
;
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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_creation_method           SHELXL-97
_cell_angle_alpha                112.632(2)
_cell_angle_beta                 97.216(2)
_cell_angle_gamma                106.241(2)
_cell_formula_units_Z            1
_cell_length_a                   8.5286(6)
_cell_length_b                   11.4221(6)
_cell_length_c                   11.4561(6)
_cell_measurement_reflns_used    5300
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      2.8
_cell_volume                     954.08(10)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury (Bruno et al., 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altornare et al., 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0244
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26388
_diffrn_reflns_theta_full        32.18
_diffrn_reflns_theta_max         32.18
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    1.577
_exptl_absorpt_correction_T_max  0.761
_exptl_absorpt_correction_T_min  0.622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 1999)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.528
_refine_diff_density_min         -0.405
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         6638
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.0440
_refine_ls_R_factor_gt           0.0297
_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^)+(0.0441P)^2^+0.1391P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0794
_refine_ls_wR_factor_ref         0.0879
_reflns_number_gt                5115
_reflns_number_total             6638
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            28_21_1.cif
_cod_data_source_block           thiru1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               1551698