Heavier pnictinidene gold(i) complexes.
Kořenková, Monika; Kremláček, Vít; Erben, Milan; Jirásko, Robert; De Proft, Frank; Turek, Jan; Jambor, Roman; RůŽička, Aleš; Císařová, Ivana; Dostál, Libor; Dalton transactions (Cambridge, England : 2003) 47 (2018) 14503–14514; doi:10.1039/c8dt03022g

data_7047561
_publ_section_title
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 Heavier pnictinidene gold(i) complexes.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14503
_journal_page_last               14514
_journal_paper_doi               10.1039/c8dt03022g
_journal_volume                  47
_journal_year                    2018
_chemical_compound_source        'synthesized by the authors'
_chemical_formula_moiety         '2(C32 H46 Au N4 Sb2),2(C16 H10 Au),C4 H8 O'
_chemical_formula_sum            'C100 H120 Au4 N8 O Sb4'
_chemical_formula_weight         2724.90
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/1
_audit_update_record
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2018-08-23 deposited with the CCDC.
2018-09-14 downloaded from the CCDC.
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_cell_angle_alpha                90
_cell_angle_beta                 100.939(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.4908(13)
_cell_length_b                   21.2341(13)
_cell_length_c                   27.3532(19)
_cell_measurement_reflns_used    9300
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.9877
_cell_measurement_theta_min      2.372
_cell_volume                     9974.4(12)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'Bruker Instrument Service vV6.2.1'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE Kappa Duo PHOTON 100 CMOS'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  'Quazar Mo multilayer optic'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_av_unetI/netI     0.0278
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            146573
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.016
_diffrn_reflns_theta_min         1.739
_diffrn_source                   'I\mS  micro-focus sealed tube'
_exptl_absorpt_coefficient_mu    6.974
_exptl_absorpt_correction_T_max  0.97
_exptl_absorpt_correction_T_min  0.53
_exptl_absorpt_correction_type   'Numerical Mu From Formula'
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.815
_exptl_crystal_description       thin_bar
_exptl_crystal_F_000             5216
_exptl_crystal_size_max          0.187
_exptl_crystal_size_mid          0.085
_exptl_crystal_size_min          0.021
_refine_diff_density_max         0.864
_refine_diff_density_min         -1.254
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1109
_refine_ls_number_reflns         19584
_refine_ls_number_restraints     720
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0243
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0184P)^2^+25.4683P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0485
_refine_ls_wR_factor_ref         0.0530
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16056
_reflns_number_total             19584
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8dt03022g2.cif
_cod_data_source_block           mo_me160616au1_sq
_cod_depositor_comments
'Adding full bibliography for 7047556--7047562.cif.'
_cod_database_code               7047561
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_min   0.355
_shelx_estimated_absorpt_t_max   0.867
_shelx_res_checksum              16849
_smtbx_masks_special_details
;
A solvent mask was calculated and 82 electrons were found in a volume of 506\%A^3 in 2 voids. This is consistent with the presence of 0.5[C4H8O] per formula unit which account for 80.0 electrons.
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_shelx_fab_checksum              47716