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_7704386
_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         'C38 H22 N6 O4 S6 Zn, 2(C8 H20 N), C2 H3 N'
_chemical_formula_sum            'C56 H65 N9 O4 S6 Zn'
_chemical_formula_weight         1185.90
_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                107.544(2)
_cell_angle_beta                 105.251(2)
_cell_angle_gamma                98.746(2)
_cell_formula_units_Z            2
_cell_length_a                   12.7592(15)
_cell_length_b                   13.6618(17)
_cell_length_c                   18.171(2)
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    120
_cell_measurement_theta_max      26.041
_cell_measurement_theta_min      2.366
_cell_volume                     2820.1(6)
_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 0.994
_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  0.0540
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            56690
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.417
_diffrn_reflns_theta_min         1.244
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.712
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6385
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0893 before and 0.0536 after correction. The Ratio of minimum to maximum transmission is 0.8566. The \l/2 correction factor is Not present.'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_description       block
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.185
_exptl_crystal_size_mid          0.155
_exptl_crystal_size_min          0.135
_refine_diff_density_max         1.432
_refine_diff_density_min         -0.740
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     694
_refine_ls_number_reflns         11508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0598
_refine_ls_R_factor_gt           0.0430
_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^)+(0.0725P)^2^+1.2411P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1205
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9162
_reflns_number_total             11508
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0dt01384f2.cif
_cod_data_source_block           mb_2_275_full
_cod_depositor_comments
'Adding full bibliography for 7704386--7704387.cif.'
_cod_database_code               7704386
_shelx_shelxl_version_number     2017/1
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C43(H43A,H43B), C39(H39A,H39B), C45(H45A,H45B), C41(H41A,H41B), C49(H49A,
 H49B), C51(H51A,H51B), C53(H53A,H53B), C47(H47A,H47B)
2.b Aromatic/amide H refined with riding coordinates:
 C24(H24), C11(H11), C34(H34), C21(H21), C9(H9), C22(H22), C30(H30), C10(H10),
 C28(H28), C23(H23), C18(H18), C15(H15), C37(H37), C17(H17), C2(H2), C5(H5),
 C16(H16), C35(H35), C36(H36), C4(H4), C29(H29), C3(H3)
2.c Idealised Me refined as rotating group:
 C42(H42A,H42B,H42C), C44(H44A,H44B,H44C), C40(H40A,H40B,H40C), C56(H56A,H56B,
 H56C), C50(H50A,H50B,H50C), C54(H54A,H54B,H54C), C46(H46A,H46B,H46C), C52(H52A,
 H52B,H52C), C48(H48A,H48B,H48C)
;
_shelx_res_checksum              97454
_olex2_submission_special_instructions 'No special instructions were received'