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_7700299
_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 F5 N2'
_chemical_formula_sum            'C12 H4 Au F5 N2'
_chemical_formula_weight         468.14
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yc'
_space_group_name_H-M_alt        'P 1 c 1'
_symmetry_space_group_name_Hall  'P -2yc'
_symmetry_space_group_name_H-M   'P 1 c 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                90
_cell_angle_beta                 94.088(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.8166(6)
_cell_length_b                   12.7293(14)
_cell_length_c                   12.1037(8)
_cell_measurement_reflns_used    584
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      24.2870
_cell_measurement_theta_min      3.7400
_cell_volume                     586.53(12)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (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    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      298.15
_diffrn_detector_area_resol_mean 10.4757
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.803
_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    -12.00  78.00   1.00   26.06    --   12.20  37.00  60.00   90
  2  \w    -17.00  53.00   1.00   26.06    --   12.20 -19.00-180.00   70
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0318
_diffrn_reflns_av_unetI/netI     0.0667
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.803
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2349
_diffrn_reflns_point_group_measured_fraction_full 0.669
_diffrn_reflns_point_group_measured_fraction_max 0.515
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.742
_diffrn_reflns_theta_min         3.375
_exptl_absorpt_coefficient_mu    12.595
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.262
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
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    2.651
_exptl_crystal_description       plate
_exptl_crystal_F_000             428
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.121
_exptl_crystal_size_min          0.034
_refine_diff_density_max         3.650
_refine_diff_density_min         -1.623
_refine_diff_density_rms         0.275
_refine_ls_abs_structure_details
;
 Flack x determined using 306 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.04(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     181
_refine_ls_number_reflns         1729
_refine_ls_number_restraints     59
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0697
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0887P)^2^+16.9000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1693
_refine_ls_wR_factor_ref         0.1843
_reflns_Friedel_coverage         0.275
_reflns_Friedel_fraction_full    0.344
_reflns_Friedel_fraction_max     0.223
_reflns_number_gt                1370
_reflns_number_total             1729
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01618j2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7700298--7700301.cif.'
_cod_database_code               7700299
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.674
_shelx_estimated_absorpt_t_min   0.096
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Rigid bond restraints
 Au1, C1, N1
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
 C11, C12, C13, C14, C15, C16
 with sigma for 1-2 distances of 0.01 and sigma for 1-3 distances of 0.01
3. Uiso/Uaniso restraints and constraints
Au1 \\sim C1 \\sim N1: within 1.7A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C11 \\sim C12 \\sim C13 \\sim C14 \\sim C15 \\sim C16: within 1.7A with sigma
of 0.04 and sigma for terminal atoms of 0.08
4.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C6(H6), C7(H7)
;
_shelx_res_checksum              47358
_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
;