Digold(I) Thianthrenyl Complexes. Effect of Diphosphine Ligands on Molecular Structures in the Solid State and in Solution.
Abe, Ryota; Tsuchido, Yoshitaka; Ide, Tomohito; Koizumi, Take-Aki; Osakada, Kohtaro; ACS omega 7 (2022) 9594–9601; doi:10.1021/acsomega.1c06938

data_4519407
_publ_section_title
;
 Digold(I) Thianthrenyl Complexes. Effect of Diphosphine Ligands on
 Molecular Structures in the Solid State and in Solution.
;
_journal_issue                   11
_journal_name_full               'ACS omega'
_journal_page_first              9594
_journal_page_last               9601
_journal_paper_doi               10.1021/acsomega.1c06938
_journal_volume                  7
_journal_year                    2022
_chemical_formula_moiety         'C34 H20 S4'
_chemical_formula_sum            'C34 H20 S4'
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_space_group_name_Hall           '-P 2yn'
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_atom_sites_solution_hydrogens   geom
_audit_creation_date             2018-11-29
_audit_creation_method
;
Olex2 1.2
(compiled May 18 2018 14:05:52 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
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_cell_angle_gamma                90
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_cell_length_a                   21.0190(18)
_cell_length_b                   7.8788(7)
_cell_length_c                   46.469(4)
_cell_measurement_reflns_used    9955
_cell_measurement_temperature    73
_cell_measurement_theta_max      28.43
_cell_measurement_theta_min      2.30
_cell_volume                     7633.5(11)
_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 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      73
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0632
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
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_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.960
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_diffrn_reflns_theta_max         28.454
_diffrn_reflns_theta_min         1.544
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.398
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_description       plate
_exptl_crystal_F_000             3456
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_exptl_crystal_size_min          0.019
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_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^+4.5376P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_reflns_number_gt                13024
_reflns_number_total             18528
_reflns_threshold_expression     'I > 2\s(I)'
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_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C75(H), C55(HA), C9(H9), C57(HB), C14(H14), C89(HC), C56(HD), C31(H31),
 C95(HE), C69(HF), C77(HG), C22(H22), C10(H10), C90(HH), C24(H24), C80(HI),
 C76(HJ), C13(H13), C79(HK), C66(HL), C91(HM), C23(H23), C28(H28), C12(H12),
 C46(HN), C85(HO), C4(H4), C5(H5), C47(HP), C67(HQ), C97(HR), C16(H16),
 C29(H29), C81(HS), C17(H17), C48(HT), C84(HU), C68(HV), C18(H18), C50(HW),
 C42(HX), C96(HY), C52(HZ), C1(H1), C51(H0AA), C98(H1AA), C30(H30), C43(H2AA),
 C3(H3), C62(H3AA), C44(H4AA), C83(H5AA), C2(H2), C65(H6AA), C37(H7AA),
 C63(H8AA), C64(H9AA), C36(H0BA), C34(H1BA), C35(H2BA)
;
_shelx_res_checksum              83486
_shelx_hkl_checksum              53411
_olex2_submission_special_instructions 'No special instructions were received'