Crystal structure of tris(2-dicyclohexylphosphino-2',6'-dimethoxy-1,1'-biphenyl-κ<i>P</i>)-μ-oxoethenylidene-<i>triangulo</i>-trigold(I) bis(trifluoromethanesulfonyl)imide
Hartgerink, Colin T.; Staples, Richard J.; Anderson, Carolyn E.; Acta Crystallographica Section E 77 (2021) 537–541; doi:10.1107/S2056989021003844

data_2243811
_publ_section_title
;
 Crystal structure of
 tris(2-dicyclohexylphosphino-2',6'-dimethoxy-1,1'-biphenyl-\k<i>P</i>)-\m-oxoethenylidene-<i>triangulo</i>-trigold(I)
 bis(trifluoromethanesulfonyl)imide
;
_journal_coeditor_code           YZ2006
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              537
_journal_page_last               541
_journal_paper_doi               10.1107/S2056989021003844
_journal_volume                  77
_journal_year                    2021
_chemical_formula_iupac
'[Au3 (C2 O) (C26 H35 O2 P)3] (C2 F6 N O4 S2)'
_chemical_formula_moiety         'C80 H105 Au3 O7 P3 +, C2 F6 N O4 S2 -'
_chemical_formula_sum            'C82 H105 Au3 F6 N O11 P3 S2'
_chemical_formula_weight         2142.59
_chemical_name_systematic
;Tris(2-dicyclohexylphosphino-2',6'-dimethoxy-1,1'-biphenyl-\k<i>P</i>)-\m-oxoethenylidene-<i>triangulo</i>-trigold(I)
bis(trifluoromethanesulfonyl)imide
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_method
;
Olex2 1.5-alpha
(compiled 2021.03.11 svn.rd6aaa9fc for OlexSys, GUI svn.r6285)
;
_cell_angle_alpha                90
_cell_angle_beta                 103.7669(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.0018(3)
_cell_length_b                   12.48670(10)
_cell_length_c                   28.4299(3)
_cell_measurement_reflns_used    9988
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      70.12
_cell_measurement_theta_min      2.17
_cell_volume                     8275.76(15)
_computing_cell_refinement
;
SAINT (Bruker, 2013)
;
_computing_data_collection
;
<i>COSMO</i> (Bruker, 2013)
;
_computing_data_reduction
;
SAINT (Bruker, 2013)
;
_computing_molecular_graphics
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
Olex2 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 8.36
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\w and \f'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1099
_diffrn_reflns_av_unetI/netI     0.0786
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            73587
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.125
_diffrn_reflns_theta_min         2.170
_diffrn_source                   'sealed tube'
_diffrn_source_current           30.0
_diffrn_source_power             1.2
_diffrn_source_voltage           40.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.418
_exptl_absorpt_correction_T_max  0.7351
_exptl_absorpt_correction_T_min  0.3213
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2013)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.720
_exptl_crystal_description       needle
_exptl_crystal_F_000             4240
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.049
_exptl_crystal_size_min          0.034
_refine_diff_density_max         1.766
_refine_diff_density_min         -0.954
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     979
_refine_ls_number_reflns         15716
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.007
_refine_ls_R_factor_all          0.0817
_refine_ls_R_factor_gt           0.0483
_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^)+(0.0447P)^2^+20.5744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1051
_refine_ls_wR_factor_ref         0.1202
_reflns_number_gt                11064
_reflns_number_total             15716
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yz2006sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        8275.75(15)
_cod_database_code               2243811
_shelx_estimated_absorpt_t_min   0.209
_shelx_estimated_absorpt_t_max   0.698
_shelx_hkl_checksum              18045
_shelx_res_checksum              44797
_cod_database_fobs_code 2243811