A gold isocyanide complex with a pendant carboxy group: orthogonal molecular arrangements and hypsochromically shifted luminescent mechanochromism.
Seki, Tomohiro; Kobayashi, Koh; Mashimo, Takaki; Ito, Hajime; Chemical communications (Cambridge, England) 54 (2018) 11136–11139; doi:10.1039/c8cc06490c

data_7122351
_publ_section_title
;
 A gold isocyanide complex with a pendant carboxy group: orthogonal
 molecular arrangements and hypsochromically shifted luminescent
 mechanochromism.
;
_journal_issue                   79
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              11136
_journal_page_last               11139
_journal_paper_doi               10.1039/c8cc06490c
_journal_volume                  54
_journal_year                    2018
_chemical_formula_moiety         'C14 H5 Au F5 N O2'
_chemical_formula_sum            'C14 H5 Au F5 N O2'
_chemical_formula_weight         511.16
_chemical_name_systematic        1B
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-03-13
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_audit_update_record
;
2018-07-28 deposited with the CCDC.
2018-09-12 downloaded from the CCDC.
;
_cell_angle_alpha                82.335(3)
_cell_angle_beta                 89.173(3)
_cell_angle_gamma                60.856(4)
_cell_formula_units_Z            4
_cell_length_a                   7.3857(3)
_cell_length_b                   7.4524(3)
_cell_length_c                   27.7545(9)
_cell_measurement_reflns_used    15712
_cell_measurement_temperature    123
_cell_measurement_theta_max      29.1220
_cell_measurement_theta_min      2.9780
_cell_volume                     1320.06(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.45g (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      123
_diffrn_detector                 'PLATUS 200K area detector'
_diffrn_detector_area_resol_mean 5.811
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.902
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
  1  \w    -97.00 -34.00   0.50    6.19    --   -7.30  60.00  60.00  126
  2  \w     38.00  64.00   0.50    6.19    --   -7.30  60.00  60.00   52
  3  \w    -20.00   6.00   0.50    6.19    --   -7.30  60.00 120.00   52
  4  \w     10.00  82.00   0.50    6.19    --   -7.30  60.00 120.00  144
  5  \w    -86.00 -60.00   0.50    6.19    --   -7.30  43.00  90.00   52
  6  \w     29.00  73.00   0.50    6.19    --   -7.30  43.00  90.00   88
  7  \w     23.00  82.00   0.50    6.19    --   -7.30   0.00 -30.00  118
  8  \w    -82.00  82.00   0.50    6.19    --   -7.30  57.00 -60.00  328
  9  \w    -97.00  82.00   0.50    6.19    --   -7.30  29.00 -30.00  358
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Rigaku XtaLAB P200'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0398580000
_diffrn_orient_matrix_UB_12      0.0534740000
_diffrn_orient_matrix_UB_13      0.0202815000
_diffrn_orient_matrix_UB_21      -0.0186170000
_diffrn_orient_matrix_UB_22      0.0941054000
_diffrn_orient_matrix_UB_23      -0.0143864000
_diffrn_orient_matrix_UB_31      -0.1009835000
_diffrn_orient_matrix_UB_32      0.0203438000
_diffrn_orient_matrix_UB_33      -0.0069978000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0063
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.902
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            11383
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.902
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.140
_diffrn_reflns_theta_min         2.225
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              micromax007
_exptl_absorpt_coefficient_mu    11.213
_exptl_absorpt_correction_T_max  0.08089
_exptl_absorpt_correction_T_min  0.05466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.45g (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.572
_exptl_crystal_description       prism
_exptl_crystal_F_000             944
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.521
_exptl_crystal_size_mid          0.152
_exptl_crystal_size_min          0.102
_refine_diff_density_max         5.054
_refine_diff_density_min         -3.359
_refine_diff_density_rms         0.440
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     416
_refine_ls_number_reflns         11383
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0797
_refine_ls_R_factor_gt           0.0781
_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^)+(0.1972P)^2^+3.1503P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2361
_refine_ls_wR_factor_ref         0.2388
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10685
_reflns_number_total             11383
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc06490c2.cif
_cod_data_source_block           kby-499_4_twin1_hklf4
_cod_depositor_comments
'Adding full bibliography for 7122351--7122353.cif.'
_cod_database_code               7122351
_shelx_shelxl_version_number     2018/1
_chemical_oxdiff_formula         'C13 H12 F10 Au'
_shelx_estimated_absorpt_t_max   0.394
_shelx_estimated_absorpt_t_min   0.068
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.5853(17)
 0.4147(17)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C26(H26), C13(H13), C12(H12), C23(H23), C27(H27), C10(H10), C9(H9), C24(H24)
3.b Tetrahedral OH refined with riding coordinates:
 O3(H3), O1(H1)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 41.619
_oxdiff_exptl_absorpt_empirical_full_min 0.338
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
_twin_special_details
;
Component 2 rotated by 179.9767\% 
 around [0.58 0.58 0.58] (reciprocal) or [0.74 0.67 0.05] (direct)
;