4-Pyridylisocyanide gold(i) and gold(i)-plus-silver(i) luminescent and mechanochromic materials: the silver role.
Conejo-Rodríguez, Verónica; Peñas-Defrutos, Marconi N; Espinet, Pablo; Dalton transactions (Cambridge, England : 2003) 48 (2019) 10412–10416; doi:10.1039/c9dt01618j

data_7700298
_publ_section_title
;
 4-Pyridylisocyanide gold(i) and gold(i)-plus-silver(i) luminescent and
 mechanochromic materials: the silver role.
;
_journal_issue                   28
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              10412
_journal_page_last               10416
_journal_paper_doi               10.1039/c9dt01618j
_journal_volume                  48
_journal_year                    2019
_chemical_formula_moiety         'C12 H4 Au Cl2 F3 N2'
_chemical_formula_sum            'C12 H4 Au Cl2 F3 N2'
_chemical_formula_weight         501.04
_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     iterative
_audit_creation_date             2019-05-14
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-05-16 deposited with the CCDC.    2019-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                71.133(5)
_cell_angle_beta                 87.315(4)
_cell_angle_gamma                66.146(5)
_cell_formula_units_Z            4
_cell_length_a                   10.0232(5)
_cell_length_b                   11.4385(6)
_cell_length_c                   13.5702(7)
_cell_measurement_reflns_used    3836
_cell_measurement_temperature    294
_cell_measurement_theta_max      27.9530
_cell_measurement_theta_min      3.6300
_cell_volume                     1340.13(14)
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      294
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.833
_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  60.00   1.00    8.16    --  -10.64  57.00-120.00   93
  2  \w    -80.00  17.00   1.00    8.16    --  -10.64 -57.00  90.00   97
  3  \w    -13.00  78.00   1.00    8.16    --   12.20  77.00   0.00   91
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0609562000
_diffrn_orient_matrix_UB_12      0.0431182000
_diffrn_orient_matrix_UB_13      -0.0379362000
_diffrn_orient_matrix_UB_21      -0.0482301000
_diffrn_orient_matrix_UB_22      -0.0083960000
_diffrn_orient_matrix_UB_23      0.0389526000
_diffrn_orient_matrix_UB_31      -0.0013847000
_diffrn_orient_matrix_UB_32      0.0569344000
_diffrn_orient_matrix_UB_33      0.0111171000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.0759
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.833
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10395
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.833
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.544
_diffrn_reflns_theta_min         3.551
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    11.399
_exptl_absorpt_correction_T_max  0.339
_exptl_absorpt_correction_T_min  0.186
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Numerical absorption correction based on gaussian integration over
            a multifaceted crystal model
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    2.483
_exptl_crystal_description       rhombohedral
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.141
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.096
_refine_diff_density_min         -1.791
_refine_diff_density_rms         0.179
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         6239
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0759
_refine_ls_R_factor_gt           0.0483
_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^)+(0.0331P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0927
_refine_ls_wR_factor_ref         0.1114
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4421
_reflns_number_total             6239
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01618j2.cif
_cod_data_source_block           2
_cod_depositor_comments
'Adding full bibliography for 7700298--7700301.cif.'
_cod_original_cell_volume        1340.13(13)
_cod_database_code               7700298
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C12 H4 Au Cl2 F3 N2'
_chemical_oxdiff_usercomment     colourless
_shelx_estimated_absorpt_t_max   0.298
_shelx_estimated_absorpt_t_min   0.164
_reflns_odcompleteness_completeness 99.78
_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:
 C4B(H4B), C7B(H7B), C3B(H3B), C6B(H6B), C4A(H4A), C3A(H3A), C7A(H7A), C6A(H6A)
;
_shelx_res_checksum              18719
_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 1.204
_oxdiff_exptl_absorpt_empirical_full_min 0.650