Crystal structure of (μ 2-N,N′-bis((pyridin-4-yl)methyl)ethanediamide-κ2 N:N′)-tetrakis(diethylcarbamodithioato-κ2 S,S′)dizinc(II), C34H54N8O2S8Zn2
Arman, Hadi D.; Poplaukhin, Pavel; Tiekink, Edward R.T.; Zeitschrift für Kristallographie - New Crystal Structures 233 (2018) 159–161; doi:10.1515/ncrs-2017-0297

data_8106085
_publ_section_title
;
 Crystal structure of (\m
 2-N,N&#x2032;-bis((pyridin-4-yl)methyl)ethanediamide-\k2
 N:N&#x2032;)-tetrakis(diethylcarbamodithioato-\k2 S,S&#x2032;)dizinc(II),
 C34H54N8O2S8Zn2
;
_journal_issue                   1
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              159
_journal_page_last               161
_journal_paper_doi               10.1515/ncrs-2017-0297
_journal_volume                  233
_journal_year                    2018
_chemical_formula_moiety         'C17 H27 N4 O S4 Zn'
_chemical_formula_sum            'C17 H27 N4 O S4 Zn'
_chemical_formula_weight         497.03
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.368(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.192(7)
_cell_length_b                   16.448(5)
_cell_length_c                   14.150(5)
_cell_measurement_reflns_used    9813
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      40.8242
_cell_measurement_theta_min      2.0294
_cell_volume                     4590(3)
_computing_cell_refinement       'CrystalClear [5]'
_computing_data_collection       'CrystalClear [5]'
_computing_data_reduction        'CrystalClear [5]'
_computing_molecular_graphics    'ORTEP-3 for Windows [8]'
_computing_publication_material  'SHELXL2014/7 [7]'
_computing_structure_refinement  'SHELXL2014/7 [7]'
_computing_structure_solution    'SHELXS-97 [6]'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0620
_diffrn_reflns_av_unetI/netI     0.0627
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16452
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.498
_diffrn_reflns_theta_min         2.329
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.448
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6222
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR [4]'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.438
_exptl_crystal_description       prism
_exptl_crystal_F_000             2072
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.480
_refine_diff_density_min         -1.018
_refine_diff_density_rms         0.094
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.131
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         5264
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.131
_refine_ls_R_factor_all          0.0592
_refine_ls_R_factor_gt           0.0521
_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^)+(0.0417P)^2^+10.7388P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1231
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4749
_reflns_number_total             5264
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2017-0297_suppl.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               8106085
_shelx_estimated_absorpt_t_min   0.670
_shelx_estimated_absorpt_t_max   0.893
_shelx_res_checksum              95158
_shelx_hkl_checksum              53163