A triclinic polymorph of bis(μ-N,N-bis(2-hydroxyethyl)dithiocarbamato-κ 3 S,S′:S′) bis(N,N-bis(2-hydroxyethyl)dithiocarbamato-κ 2 S:S′)zinc(II), C20H40N4O8S8Zn2
Poplaukhin, Pavel; Tiekink, Edward R.T.; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 529–531; doi:10.1515/ncrs-2017-0418

data_8106205
_publ_section_title
;
 A triclinic polymorph of bis(\m-N,N-bis(2-hydroxyethyl)dithiocarbamato-\k
 3 S,S&#x2032;:S&#x2032;) bis(N,N-bis(2-hydroxyethyl)dithiocarbamato-\k 2
 S:S&#x2032;)zinc(II), C20H40N4O8S8Zn2
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              529
_journal_page_last               531
_journal_paper_doi               10.1515/ncrs-2017-0418
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C10 H20 N2 O4 S4 Zn'
_chemical_formula_sum            'C10 H20 N2 O4 S4 Zn'
_chemical_formula_weight         425.93
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                106.813(10)
_cell_angle_beta                 93.741(9)
_cell_angle_gamma                109.863(8)
_cell_formula_units_Z            2
_cell_length_a                   7.0675(10)
_cell_length_b                   9.9000(10)
_cell_length_c                   12.9252(17)
_cell_measurement_reflns_used    2940
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      40.5
_cell_measurement_theta_min      2.3
_cell_volume                     800.65(19)
_computing_cell_refinement       'CrystalClear [2]'
_computing_data_collection       'CrystalClear [2]'
_computing_data_reduction        'CrystalClear [2]'
_computing_molecular_graphics    'ORTEP-3 for Windows [5]'
_computing_publication_material  'SHELXL2014/7 [4]'
_computing_structure_refinement  'SHELXL2014/7 [4]'
_computing_structure_solution    'SHELXS-97 [3]'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.857
_diffrn_measurement_device_type  AFC12\K/SATURN724
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0646
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.857
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            13476
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.857
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         40.766
_diffrn_reflns_theta_min         2.319
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.069
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.834
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR [1]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.767
_exptl_crystal_description       block
_exptl_crystal_F_000             440
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         1.206
_refine_diff_density_min         -2.013
_refine_diff_density_rms         0.179
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         8923
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0830
_refine_ls_R_factor_gt           0.0685
_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^)+(0.0768P)^2^+1.3332P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1601
_refine_ls_wR_factor_ref         0.1760
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7374
_reflns_number_total             8923
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2017-0418_suppl.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        800.65(18)
_cod_database_code               8106205
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.682
_shelx_estimated_absorpt_t_max   0.904
_shelx_res_checksum              32826
_shelx_hkl_checksum              65933