Crystal structure of tetrakis(O,O′-diisopropyldithiophosphato-κ2 S,S′)-(μ2-1,2-bis(4-pyridylmethylene)hydrazine-κ2 N:N′)zinc(II), C36H66N4O8P4S8Zn2
Tan, Yee Seng; Tiekink, Edward R.T.; Zeitschrift für Kristallographie - New Crystal Structures 234 (2019) 827–829; doi:10.1515/ncrs-2019-0133

data_8105864
_publ_section_title
;
 Crystal structure of tetrakis(O,O&#x2032;-diisopropyldithiophosphato-\k2
 S,S&#x2032;)-(\m2-1,2-bis(4-pyridylmethylene)hydrazine-\k2
 N:N&#x2032;)zinc(II), C36H66N4O8P4S8Zn2
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              827
_journal_page_last               829
_journal_paper_doi               10.1515/ncrs-2019-0133
_journal_volume                  234
_journal_year                    2019
_chemical_formula_moiety         'C36 H66 N4 O8 P4 S8 Zn2'
_chemical_formula_sum            'C36 H66 N4 O8 P4 S8 Zn2'
_chemical_formula_weight         1194.02
_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   geom
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                75.6040(10)
_cell_angle_beta                 86.3210(10)
_cell_angle_gamma                83.103(2)
_cell_formula_units_Z            1
_cell_length_a                   7.94960(10)
_cell_length_b                   11.5638(2)
_cell_length_c                   16.5616(2)
_cell_measurement_reflns_used    17065
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.0360
_cell_measurement_theta_min      5.3460
_cell_volume                     1463.06(4)
_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  'SHELXL-2017/1 [3]'
_computing_structure_refinement  'SHELXL-2017/1 [3]'
_computing_structure_solution    'SHELXT 2014/5 [2]'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.2558
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, AtlasS2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0291
_diffrn_reflns_av_unetI/netI     0.0178
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            31791
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.074
_diffrn_reflns_theta_max         67.074
_diffrn_reflns_theta_min         3.970
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    5.076
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.582
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   'CrysAlisPro [1]'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.355
_exptl_crystal_description       prism
_exptl_crystal_F_000             622
_exptl_crystal_size_max          0.152
_exptl_crystal_size_mid          0.079
_exptl_crystal_size_min          0.058
_refine_diff_density_max         0.739
_refine_diff_density_min         -0.784
_refine_diff_density_rms         0.074
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     288
_refine_ls_number_reflns         5233
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.176
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0424
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0321P)^2^+3.4930P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1057
_refine_ls_wR_factor_ref         0.1072
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4906
_reflns_number_total             5233
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            suppl_ncrs-2019-0133_suppl.cif
_cod_data_source_block           shelx
_cod_database_code               8105864
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.513
_shelx_estimated_absorpt_t_max   0.757
_shelx_res_checksum              37583
_shelx_hkl_checksum              4475