Anion-Controlled Positional Switching of a Phenyl Group about the Dinuclear Core of a AuSb Complex.
Sen, Srobona; Ke, Iou-Sheng; Gabbaï, François P; Inorganic chemistry 55 (2016) 9162–9172; doi:10.1021/acs.inorgchem.6b01290

data_4348522
_publ_section_title
;
 Anion-Controlled Positional Switching of a Phenyl Group about the
 Dinuclear Core of a AuSb Complex.
;
_journal_issue                   18
_journal_name_full               'Inorganic chemistry'
_journal_page_first              9162
_journal_page_last               9172
_journal_paper_doi               10.1021/acs.inorgchem.6b01290
_journal_volume                  55
_journal_year                    2016
_chemical_formula_moiety         'C30 H41 Au F3 P2 Sb'
_chemical_formula_sum            'C30 H41 Au F3 P2 Sb'
_chemical_formula_weight         839.28
_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             2016-05-23
_audit_creation_method
;
Olex2 1.2-beta
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_cell_angle_alpha                103.0150(10)
_cell_angle_beta                 98.6860(10)
_cell_angle_gamma                90.4000(10)
_cell_formula_units_Z            4
_cell_length_a                   10.6697(11)
_cell_length_b                   14.5036(15)
_cell_length_c                   20.258(2)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    110.0
_cell_measurement_theta_max      28.712
_cell_measurement_theta_min      2.362
_cell_volume                     3016.6(5)
_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 0.998
_diffrn_measured_fraction_theta_max 0.919
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0618
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.919
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            38300
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.919
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.700
_diffrn_reflns_theta_min         1.933
_exptl_absorpt_coefficient_mu    5.896
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_correction_T_min  0.5051
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0696 before and 0.0438 after correction.
The Ratio of minimum to maximum transmission is 0.6772.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.848
_exptl_crystal_description       needle
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.438
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.590
_refine_diff_density_min         -2.304
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     667
_refine_ls_number_reflns         15721
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0371
_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^)+(0.0331P)^2^+0.8179P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0754
_refine_ls_wR_factor_ref         0.0825
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12000
_reflns_number_total             15721
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b01290_si_001.cif
_cod_data_source_block           y
_cod_database_code               4348522
_shelx_estimated_absorpt_t_max   0.891
_shelx_estimated_absorpt_t_min   0.182
_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.a Ternary CH refined with riding coordinates:
 C9(H9), C49(H49), C43(H43), C22(H22), C19(H19), C20(H20), C46(H46), C53(H53)
2.b Me refined with riding coordinates:
 C52(H52A,H52B,H52C), C23(H23A,H23B,H23C), C48(H48A,H48B,H48C), C50(H50A,H50B,
 H50C), C47(H47A,H47B,H47C), C45(H45A,H45B,H45C), C56(H56A,H56B,H56C), C57(H57A,
 H57B,H57C), C58(H58A,H58B,H58C), C51(H51A,H51B,H51C), C24(H24A,H24B,H24C),
 C21(H21A,H21B,H21C), C59(H59A,H59B,H59C), C60(H60A,H60B,H60C), C61(H61A,H61B,
 H61C), C44(H44A,H44B,H44C)
2.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C2(H2), C16(H16), C35(H35), C34(H34), C32(H32), C38(H38), C14(H14),
 C41(H41), C15(H15), C40(H40), C39(H39), C33(H33), C6(H6), C5(H5), C3(H3),
 C4(H4), C55(H55), C26(H26), C10(H10), C8(H8), C30(H30), C11(H11), C27(H27),
 C28(H28), C29(H29)
;
_shelx_res_checksum              22749
_shelx_hkl_checksum              72296
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'