Luminescent mechanochromism of a chiral complex: distinct crystal structures and color changes of racemic and homochiral gold( <scp>i</scp> ) isocyanide complexes with a binaphthyl moiety
Jin, Mingoo; Seki, Tomohiro; Ito, Hajime; Chem. Commun. 52 (2016) 8083–8086; doi:10.1039/C6CC03541H

data_7119031
_publ_section_title
;
 Luminescent mechanochromism of a chiral complex: distinct crystal
 structures and color changes of racemic and homochiral gold( <scp>i</scp>
 ) isocyanide complexes with a binaphthyl moiety
;
_journal_issue                   52
_journal_name_full               'Chem. Commun.'
_journal_page_first              8083
_journal_page_last               8086
_journal_paper_doi               10.1039/C6CC03541H
_journal_volume                  52
_journal_year                    2016
_chemical_absolute_configuration 'CHOOSE rm ad rmad syn or unk'
_chemical_formula_moiety         'C34.5 H23 Au2 Cl N2'
_chemical_formula_sum            'C34.5 H23 Au2 Cl N2'
_chemical_formula_weight         894.96
_chemical_name_common            '(S)-binaphtyl gold(I)-isocyanide complex'
_chemical_name_systematic        (S)-1G
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2016-04-05 deposited with the CCDC.
2016-05-06 downloaded from the CCDC.
;
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            8
_cell_length_a                   13.3962(12)
_cell_length_b                   19.3637(16)
_cell_length_c                   22.587(2)
_cell_measurement_reflns_used    10148
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.04
_cell_volume                     5859.1(9)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.1'
_computing_publication_material  'CrystalStructure 4.1 (Rigaku, 2014)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS2013 (Sheldrick, 2008)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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_av_R_equivalents  0.1505
_diffrn_reflns_Laue_measured_fraction_full 0.000
_diffrn_reflns_Laue_measured_fraction_max 0.000
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            48846
_diffrn_reflns_point_group_measured_fraction_full 0.000
_diffrn_reflns_point_group_measured_fraction_max 0.000
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         3.041
_diffrn_standards_interval_count .
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    10.157
_exptl_absorpt_correction_T_max  0.694
_exptl_absorpt_correction_T_min  0.145
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.029
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             3352.00
_exptl_crystal_size_max          0.362
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.036
_refine_diff_density_max         1.67
_refine_diff_density_min         -1.74
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  5094 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.004(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     554
_refine_ls_number_reflns         11381
_refine_ls_number_restraints     588
_refine_ls_R_factor_all          0.0892
_refine_ls_R_factor_gt           0.0641
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0415P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1251
_refine_ls_wR_factor_ref         0.1380
_reflns_number_gt                8543
_reflns_number_total             11381
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c6cc03541h2.cif
_cod_data_source_block           MIN-030
_cod_original_cell_volume        5859.0(9)
_cod_database_code               7119031