Introduction of a Biphenyl Moiety for a Solvent-Responsive Aryl Gold(I) Isocyanide Complex with Mechanical Reactivation.
Seki, Tomohiro; Jin, Mingoo; Ito, Hajime; Inorganic chemistry 55 (2016) 12309–12320; doi:10.1021/acs.inorgchem.6b02107

data_4349207
_publ_section_title
;
 Introduction of a Biphenyl Moiety for a Solvent-Responsive Aryl Gold(I)
 Isocyanide Complex with Mechanical Reactivation.
;
_journal_issue                   23
_journal_name_full               'Inorganic chemistry'
_journal_page_first              12309
_journal_page_last               12320
_journal_paper_doi               10.1021/acs.inorgchem.6b02107
_journal_volume                  55
_journal_year                    2016
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C29 H24 Au2 N2 O'
_chemical_formula_sum            'C29 H24 Au2 N2 O'
_chemical_formula_weight         3241.82
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                78.416(3)
_cell_angle_beta                 65.9278(14)
_cell_angle_gamma                63.373(5)
_cell_formula_units_Z            4
_cell_length_a                   13.9136(9)
_cell_length_b                   14.8769(9)
_cell_length_c                   15.0369(9)
_cell_measurement_reflns_used    17245
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      3.06
_cell_volume                     2539.8(3)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.2.2'
_computing_publication_material  'CrystalStructure 4.2.2 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS Version 2013/1 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            19625
_diffrn_reflns_point_group_measured_fraction_full 0.810
_diffrn_reflns_point_group_measured_fraction_max 0.810
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         3.064
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    11.604
_exptl_absorpt_correction_T_max  0.086
_exptl_absorpt_correction_T_min  0.019
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.119
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1512.00
_exptl_crystal_size_max          0.466
_exptl_crystal_size_mid          0.226
_exptl_crystal_size_min          0.211
_refine_diff_density_max         6.48
_refine_diff_density_min         -4.20
_refine_ls_abs_structure_details
;
 Flack x determined using 3349 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.34(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.100
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     944
_refine_ls_number_reflns         19625
_refine_ls_number_restraints     1404
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0843
_refine_ls_shift/su_max          0.011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1389P)^2^+2.9522P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2274
_refine_ls_wR_factor_ref         0.2510
_reflns_Friedel_coverage         0.639
_reflns_Friedel_fraction_full    0.631
_reflns_Friedel_fraction_max     0.631
_reflns_number_gt                15460
_reflns_number_total             19625
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            3-SPO.cif
_cod_data_source_block           MIN-333-4
_cod_depositor_comments
;

2020-07-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C116 H96 Au8 N8 O4'
_cod_original_formula_weight         3241.82
_cod_original_formula_moiety         'C116 H96 Au8 N8 O4'
_cod_original_formula_units_Z            1
_cod_database_code               4349207
_shelx_res_checksum              29516
_shelx_hkl_checksum              46444