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_7122353
_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        1R
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2018-01-15
_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                90
_cell_angle_beta                 97.493(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.4101(9)
_cell_length_b                   7.7601(5)
_cell_length_c                   13.0837(12)
_cell_measurement_reflns_used    4246
_cell_measurement_temperature    93
_cell_measurement_theta_max      74.0380
_cell_measurement_theta_min      6.4820
_cell_volume                     1349.91(18)
_computing_cell_refinement       'CrysAlisPro 1.171.39.42a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.42a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.42a (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      93
_diffrn_detector                 'PLATUS 200K area detector'
_diffrn_detector_area_resol_mean 5.811
_diffrn_detector_type            'HPC area detector'
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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    -37.00   9.00   0.50    0.52    --  -43.40  57.00  90.00   92
  2  \w   -115.00 -68.00   0.50    0.52    --  -43.40 -72.00 -30.00   94
  3  \w     12.00  44.00   0.50    0.52    --  -43.40  57.00  90.00   64
  4  \w    -56.00 -22.00   0.50    0.52    --  -43.40 -72.00 -30.00   68
  5  \w    -74.00  44.00   0.50    0.52    --  -43.40  57.00-150.00  236
  6  \w   -111.00 -85.00   0.50    2.10    -- -107.60 -72.00  30.00   52
  7  \w   -136.00 -18.00   0.50    2.10    -- -107.60  57.00   0.00  236
  8  \w   -197.00-112.00   0.50    2.10    -- -107.60 -72.00  30.00  170
  9  \w   -194.00-120.00   0.50    2.10    -- -107.60 -57.00   0.00  148
 10  \w    -83.00 -31.00   0.50    2.10    -- -107.60  72.00 -60.00  104
 11  \w   -112.00 -86.00   0.50    2.10    -- -107.60 -72.00  90.00   52
 12  \w   -147.00 -92.00   0.50    2.10    -- -107.60  72.00 -60.00  110
 13  \w    -78.00 -23.00   0.50    2.10    -- -107.60 -19.00 -60.00  110
 14  \w   -156.00 -74.00   0.50    2.10    -- -107.60 -38.00  90.00  164
 15  \w   -192.00-181.00   0.50    2.10    -- -107.60 -72.00  90.00   22
;
_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      -0.0104744000
_diffrn_orient_matrix_UB_12      0.1762752000
_diffrn_orient_matrix_UB_13      0.0516803000
_diffrn_orient_matrix_UB_21      0.1149301000
_diffrn_orient_matrix_UB_22      0.0238793000
_diffrn_orient_matrix_UB_23      0.0112104000
_diffrn_orient_matrix_UB_31      -0.0097147000
_diffrn_orient_matrix_UB_32      0.0881318000
_diffrn_orient_matrix_UB_33      -0.1064059000
_diffrn_radiation_monochromator  'multi-layer mirror optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0871
_diffrn_reflns_av_unetI/netI     0.0613
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6129
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        67.043
_diffrn_reflns_theta_max         67.043
_diffrn_reflns_theta_min         5.701
_diffrn_source                   'rotating anode X-ray generator'
_diffrn_source_type              FR
_exptl_absorpt_coefficient_mu    21.167
_exptl_absorpt_correction_T_max  0.44676
_exptl_absorpt_correction_T_min  0.39681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.42a (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    2.515
_exptl_crystal_description       block
_exptl_crystal_F_000             944
_exptl_crystal_preparation       Luminescent
_exptl_crystal_size_max          0.101
_exptl_crystal_size_mid          0.069
_exptl_crystal_size_min          0.024
_refine_diff_density_max         3.456
_refine_diff_density_min         -2.815
_refine_diff_density_rms         0.430
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         2394
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0676
_refine_ls_R_factor_gt           0.0633
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1585P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1704
_refine_ls_wR_factor_ref         0.1942
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2227
_reflns_number_total             2394
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8cc06490c2.cif
_cod_data_source_block           ming_red
_cod_depositor_comments
'Adding full bibliography for 7122351--7122353.cif.'
_cod_database_code               7122353
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C14 H5 Au F5 N O2'
_reflns_odcompleteness_completeness 99.16
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C5(H5), C2(H2A), C3(H3)
2.b Tetrahedral OH refined with riding coordinates:
 O2(H2)
;
_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 2.543
_oxdiff_exptl_absorpt_empirical_full_min 0.600