Isolation and reactivity of a gold(I) hydroxytrifluoroborate complex stabilized by anion-π<sup>+</sup> interactions.
Zhou, Jiliang; Litle, Elishua D.; Gabbaï, François P; Chemical communications (Cambridge, England) 57 (2021) 10154–10157; doi:10.1039/d1cc04105c

data_7128902
_publ_section_title
;
 Isolation and reactivity of a gold(I) hydroxytrifluoroborate complex
 stabilized by anion-\p<sup>+</sup> interactions.
;
_journal_issue                   79
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              10154
_journal_page_last               10157
_journal_paper_doi               10.1039/d1cc04105c
_journal_volume                  57
_journal_year                    2021
_chemical_formula_moiety         'C44 H38 Au O2 P S, 2(B F4)'
_chemical_formula_sum            'C44 H38 Au B2 F8 O2 P S'
_chemical_formula_weight         1032.36
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2020-12-31
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-04-09 deposited with the CCDC.	2021-08-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 113.191(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.0811(17)
_cell_length_b                   27.755(4)
_cell_length_c                   13.1547(18)
_cell_measurement_reflns_used    9489
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      73.13
_cell_measurement_theta_min      3.99
_cell_volume                     4054.5(10)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2016)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      110.0
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0445
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            43083
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         73.132
_diffrn_reflns_theta_min         3.184
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.327
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_correction_T_min  0.4573
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1282 before and 0.0738 after correction.
The Ratio of minimum to maximum transmission is 0.6068.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_description       needle
_exptl_crystal_F_000             2040
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.035
_refine_diff_density_min         -1.112
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     534
_refine_ls_number_reflns         8034
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0418
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0523P)^2^+12.4253P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1119
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7132
_reflns_number_total             8034
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc04105c2.cif
_cod_data_source_block           4-B2F8
_cod_depositor_comments
'Adding full bibliography for 7128901--7128904.cif.'
_cod_database_code               7128902
_shelxl_version_number           2014-3
_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:
 C41(H41A,H41B), C43(H43A,H43B), C44(H44A,H44B), C42(H42A,H42B)
2.b Aromatic/amide H refined with riding coordinates:
 C18(H18), C19(H19), C21(H21), C24(H24), C30(H30), C27(H27), C20(H20),
 C32(H32), C26(H26), C36(H36), C34(H34), C33(H33), C11(H11), C25(H25), C13(H13),
  C31(H31), C2(H2), C12(H12), C37(H37), C3(H3), C4(H4), C40(H40), C38(H38),
 C39(H39)
2.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C9(H9A,H9B,H9C)
;
_shelx_res_checksum              61644
_olex2_submission_special_instructions 'No special instructions were received'