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_7122352
_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         'C13 H5 Au F5 N'
_chemical_formula_sum            'C13 H5 Au F5 N'
_chemical_formula_weight         467.15
_chemical_name_systematic        2B
_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             2018-03-03
_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                77.440(2)
_cell_angle_beta                 75.353(2)
_cell_angle_gamma                71.305(3)
_cell_formula_units_Z            2
_cell_length_a                   7.2397(2)
_cell_length_b                   7.3439(2)
_cell_length_c                   12.3992(3)
_cell_measurement_reflns_used    6841
_cell_measurement_temperature    123
_cell_measurement_theta_max      28.9250
_cell_measurement_theta_min      2.9330
_cell_volume                     597.43(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.43a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.43a (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 0.994
_diffrn_measured_fraction_theta_max 0.856
_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    -33.00  -7.00   0.50    0.50    --   -7.30  27.00-116.00   52
  2  \w    -95.00 -68.00   0.50    0.50    --   -7.30  27.00-116.00   54
  3  \w    -63.00 -37.00   0.50    0.50    --    5.00  27.00-116.00   52
  4  \w    -97.00 -11.00   0.50    0.50    --   -7.30  60.00 150.00  172
  5  \w     -4.00  81.00   0.50    0.50    --   -7.30  60.00 150.00  170
  6  \w    -97.00 -66.00   0.50    0.50    --   -7.30  43.00  60.00   62
  7  \w    -57.00  82.00   0.50    0.50    --   -7.30  43.00  60.00  278
  8  \w     11.00  58.00   0.50    0.50    --   -7.30  27.00-116.00   94
;
_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      -0.1030459000
_diffrn_orient_matrix_UB_12      0.0255397000
_diffrn_orient_matrix_UB_13      0.0241400000
_diffrn_orient_matrix_UB_21      -0.0069739000
_diffrn_orient_matrix_UB_22      -0.0876018000
_diffrn_orient_matrix_UB_23      -0.0117688000
_diffrn_orient_matrix_UB_31      0.0216301000
_diffrn_orient_matrix_UB_32      -0.0480179000
_diffrn_orient_matrix_UB_33      0.0534222000
_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_R_equivalents  0.0261
_diffrn_reflns_av_unetI/netI     0.0265
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.856
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            7833
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.856
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.895
_diffrn_reflns_theta_min         2.961
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              micromax007
_exptl_absorpt_coefficient_mu    12.363
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.19987
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.43a (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    2.597
_exptl_crystal_description       block
_exptl_crystal_F_000             428
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.315
_refine_diff_density_min         -1.353
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         2686
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0187
_refine_ls_R_factor_gt           0.0178
_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^)+(0.0268P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0438
_refine_ls_wR_factor_ref         0.0440
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2579
_reflns_number_total             2686
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc06490c2.cif
_cod_data_source_block           kby-493_2
_cod_depositor_comments
'Adding full bibliography for 7122351--7122353.cif.'
_cod_database_code               7122352
_shelx_shelxl_version_number     2018/1
_shelx_estimated_absorpt_t_max   0.478
_shelx_estimated_absorpt_t_min   0.102
_reflns_odcompleteness_completeness 98.85
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C00A(H00A), C00C(H00C), C00D(H00D), C00F(H00F), C00J(H00J)
;
_shelx_res_checksum              34227
_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 2.978
_oxdiff_exptl_absorpt_empirical_full_min 0.645