Sulfur transfer reactions of a zinc tetrasulfanido complex.
Ballesteros Ii, Moises; Tsui, Emily Y.; Dalton transactions (Cambridge, England : 2003) 49 (2020) 16305–16311; doi:10.1039/d0dt01384f

data_7704387
_publ_section_title
;
 Sulfur transfer reactions of a zinc tetrasulfanido complex.
;
_journal_issue                   45
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16305
_journal_page_last               16311
_journal_paper_doi               10.1039/d0dt01384f
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C12 H12 O8 S4 Zn, 2(C8 H20 N)'
_chemical_formula_sum            'C28 H52 N2 O8 S4 Zn'
_chemical_formula_weight         738.32
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2020-04-09
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_audit_update_record
;
2020-04-10 deposited with the CCDC.	2020-05-12 downloaded from the CCDC.
;
_cell_angle_alpha                80.268(2)
_cell_angle_beta                 86.330(2)
_cell_angle_gamma                61.6180(10)
_cell_formula_units_Z            2
_cell_length_a                   8.8573(10)
_cell_length_b                   9.1035(10)
_cell_length_c                   25.109(3)
_cell_measurement_reflns_used    9864
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.364
_cell_measurement_theta_min      2.575
_cell_volume                     1755.3(3)
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      120
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0152
_diffrn_reflns_av_unetI/netI     0.0135
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            34171
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.364
_diffrn_reflns_theta_min         0.823
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.7171
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0328 before and 0.0270 after correction. The Ratio of minimum to maximum transmission is 0.9616. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_description       block
_exptl_crystal_F_000             784
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.213
_exptl_crystal_size_min          0.134
_refine_diff_density_max         0.416
_refine_diff_density_min         -0.173
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     400
_refine_ls_number_reflns         8760
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0207
_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^)+(0.0246P)^2^+0.7232P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0517
_refine_ls_wR_factor_ref         0.0531
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8129
_reflns_number_total             8760
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01384f2.cif
_cod_data_source_block           mb_3_31ace_full
_cod_depositor_comments
'Adding full bibliography for 7704386--7704387.cif.'
_cod_database_code               7704387
_shelx_shelxl_version_number     2017/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C25(H25A,H25B), C15(H15A,H15B), C17(H17A,H17B), C13(H13A,H13B), C23(H23A,
 H23B), C21(H21A,H21B), C19(H19A,H19B), C27(H27A,H27B)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C4(H4A,H4B,H4C), C6(H6A,H6B,H6C), C12(H12A,H12B,H12C),
 C18(H18A,H18B,H18C), C16(H16A,H16B,H16C), C24(H24A,H24B,H24C), C14(H14A,H14B,
 H14C), C26(H26A,H26B,H26C), C20(H20A,H20B,H20C), C28(H28A,H28B,H28C), C22(H22A,
 H22B,H22C)
;
_shelx_res_checksum              8012
_olex2_submission_special_instructions 'No special instructions were received'