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_7128903
_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         'C40 H30 Au Cl O2 P, B F4, C7 H8'
_chemical_formula_sum            'C47 H38 Au B Cl F4 O2 P'
_chemical_formula_weight         984.97
_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_date             2020-10-25
_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                72.006(3)
_cell_angle_beta                 88.804(4)
_cell_angle_gamma                77.425(4)
_cell_formula_units_Z            2
_cell_length_a                   9.1127(9)
_cell_length_b                   12.1329(12)
_cell_length_c                   19.0254(19)
_cell_measurement_reflns_used    9948
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      2.29
_cell_volume                     1950.2(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)'
_diffrn_ambient_temperature      110.0
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0478
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            65419
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.102
_diffrn_reflns_theta_min         2.254
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.941
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5120
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1080 before and 0.0588 after correction.
The Ratio of minimum to maximum transmission is 0.6867.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_description       block
_exptl_crystal_F_000             976
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.001
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         8608
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0202
_refine_ls_R_factor_gt           0.0182
_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^)+(0.0178P)^2^+1.6555P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0444
_refine_ls_wR_factor_ref         0.0452
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8186
_reflns_number_total             8608
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1cc04105c2.cif
_cod_data_source_block           3-BF4
_cod_depositor_comments
'Adding full bibliography for 7128901--7128904.cif.'
_cod_database_code               7128903
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C14S-C8S \\sim C14S-C12S
 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
Uanis(C5S) \\sim Ueq: with sigma of 0.003 and sigma for terminal atoms of 0.006
4. Others
 Fixed Sof: C1S(0.5) H1S(0.5) C2S(0.5) H2S(0.5) C3S(0.5) C4S(0.5) H4S(0.5)
 C5S(0.5) H5S(0.5) C6S(0.5) H6S(0.5) C13S(0.5) H13A(0.5) H13B(0.5) H13C(0.5)
 C7S(0.5) C8S(0.5) H8S(0.5) C9S(0.5) H9S(0.5) C10S(0.5) H10S(0.5) C11S(0.5)
 H11S(0.5) C12S(0.5) H12S(0.5) C14S(0.5) H14A(0.5) H14B(0.5) H14C(0.5)
5.a Aromatic/amide H refined with riding coordinates:
 C2(H2), C20(H20), C4(H4), C19(H19), C21(H21), C36(H36), C18(H18), C3(H3),
 C12(H12), C30(H30), C34(H34), C26(H26), C27(H27), C13(H13), C31(H31), C38(H38),
  C39(H39), C25(H25), C11(H11), C33(H33), C40(H40), C24(H24), C37(H37),
 C32(H32), C1S(H1S), C2S(H2S), C4S(H4S), C5S(H5S), C6S(H6S), C8S(H8S), C9S(H9S),
  C10S(H10S), C11S(H11S), C12S(H12S)
5.b Fitted hexagon refined as free rotating group:
 C1S(C2S,C3S,C4S,C5S,C6S), C7S(C8S,C9S,C10S,C11S,C12S)
5.c Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C), C8(H8A,H8B,H8C), C13S(H13A,H13B,H13C), C14S(H14A,H14B,H14C)
;
_shelx_res_checksum              65821
_olex2_submission_special_instructions 'No special instructions were received'