Crystal structure of bis(μ-N-i-propyl-N-n-propyldithiocarbamato-κ2 S:S′) bis(N-i-propyl-N-n-propyldithiocarbamato-κ2 S,S′)dizinc(II), C28H56N4S8Zn2
Tan, Yee Seng; Tiekink, Edward R.T.; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 477–479; doi:10.1515/ncrs-2017-0366

data_8106189
_publ_section_title
;
 Crystal structure of bis(\m-N-i-propyl-N-n-propyldithiocarbamato-\k2
 S:S&#x2032;) bis(N-i-propyl-N-n-propyldithiocarbamato-\k2
 S,S&#x2032;)dizinc(II), C28H56N4S8Zn2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              477
_journal_page_last               479
_journal_paper_doi               10.1515/ncrs-2017-0366
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C28 H56 N4 S8 Zn2'
_chemical_formula_sum            'C28 H56 N4 S8 Zn2'
_chemical_formula_weight         835.98
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 107.202(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.4123(2)
_cell_length_b                   19.2708(4)
_cell_length_c                   11.5228(3)
_cell_measurement_reflns_used    8264
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.7690
_cell_measurement_theta_min      3.6580
_cell_volume                     1996.54(8)
_computing_cell_refinement       'CrysAlisPro [1]'
_computing_data_collection       'CrysAlisPro [1]'
_computing_data_reduction        'CrysAlisPro [1]'
_computing_molecular_graphics    'ORTEP-3 for Windows [4]'
_computing_publication_material  'SHELXL2014/7 [3]'
_computing_structure_refinement  'SHELXL2014/7 [3]'
_computing_structure_solution    'SHELXS-97 [2]'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0581
_diffrn_reflns_av_unetI/netI     0.0352
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            25064
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.099
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    1.644
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.415
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'CrysAlisPro [1]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_description       prism
_exptl_crystal_F_000             880
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.147
_exptl_crystal_size_min          0.121
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.315
_refine_diff_density_rms         0.062
_refine_ls_extinction_coef       .
_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     196
_refine_ls_number_reflns         4077
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0324
_refine_ls_R_factor_gt           0.0254
_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^)+(0.0178P)^2^+0.7485P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0538
_refine_ls_wR_factor_ref         0.0572
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3556
_reflns_number_total             4077
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2017-0366_suppl.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               8106189
_shelx_estimated_absorpt_t_min   0.714
_shelx_estimated_absorpt_t_max   0.826
_shelx_res_checksum              11119
_shelx_hkl_checksum              32133