A meta-diisocyanide benzene-based aryl gold isocyanide complex exhibiting multiple solid-state molecular arrangements and luminescent mechanochromism
Seki, Tomohiro; Ida, Kentaro; Ito, Hajime; Materials Chemistry Frontiers 2 (2018) 1195–; doi:10.1039/C8QM00074C

data_1554198
_publ_section_title
;
 A meta-diisocyanide benzene-based aryl gold isocyanide complex exhibiting
 multiple solid-state molecular arrangements and luminescent
 mechanochromism
;
_journal_issue                   6
_journal_name_full               'Materials Chemistry Frontiers'
_journal_page_first              1195
_journal_paper_doi               10.1039/C8QM00074C
_journal_volume                  2
_journal_year                    2018
_chemical_formula_moiety         'C30 H24 Au2 F10 N2 O5'
_chemical_formula_sum            'C30 H24 Au2 F10 N2 O5'
_chemical_formula_weight         1076.45
_chemical_name_systematic        Gold-complex
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2018-01-31 deposited with the CCDC.
2018-04-24 downloaded from the CCDC.
;
_cell_angle_alpha                79.575(5)
_cell_angle_beta                 87.376(4)
_cell_angle_gamma                86.965(5)
_cell_formula_units_Z            2
_cell_length_a                   10.5053(14)
_cell_length_b                   11.0003(18)
_cell_length_c                   14.675(2)
_cell_measurement_reflns_used    9565
_cell_measurement_temperature    123
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      3.11
_cell_volume                     1664.4(4)
_computing_cell_refinement       'RAPID AUTO'
_computing_data_collection       'RAPID AUTO (Rigaku, ????)'
_computing_data_reduction        'RAPID AUTO'
_computing_molecular_graphics    'CrystalStructure 4.2.3'
_computing_publication_material  'CrystalStructure 4.2.3 (Rigaku, 2016)'
_computing_structure_refinement  'SHELXL Version 2014/7 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXT Version 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      123
_diffrn_detector_area_resol_mean 10.000
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.980
_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  0.1532
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16335
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.485
_diffrn_reflns_theta_min         3.103
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    8.932
_exptl_absorpt_correction_T_max  0.333
_exptl_absorpt_correction_T_min  0.047
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'ABSCOR (Rigaku, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.148
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1012.00
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: ethyl acetate'
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.149
_exptl_crystal_size_min          0.123
_refine_diff_density_max         2.18
_refine_diff_density_min         -3.50
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     486
_refine_ls_number_reflns         7488
_refine_ls_number_restraints     347
_refine_ls_R_factor_all          0.1349
_refine_ls_R_factor_gt           0.0757
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0680P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1695
_refine_ls_wR_factor_ref         0.2389
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3991
_reflns_number_total             7488
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            c8qm00074c2.cif
_cod_data_source_block           IDA-170-4
_cod_database_code               1554198
_shelx_res_checksum              83221
_shelx_hkl_checksum              37020