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_7700301
_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      orthorhombic
_space_group_IT_number           18
_space_group_name_Hall           'P 2 2ab'
_space_group_name_H-M_alt        'P 21 21 2'
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-06-18
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-06-18 deposited with the CCDC.    2019-06-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            48
_cell_length_a                   35.8917(7)
_cell_length_b                   38.9207(10)
_cell_length_c                   13.6252(3)
_cell_measurement_temperature    294
_cell_volume                     19033.5(7)
_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_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.869
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_unetI/netI     0.1524
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.869
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       49
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            88140
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.823
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.778
_diffrn_reflns_theta_min         3.241
_exptl_absorpt_coefficient_mu    9.631
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.098
_exptl_crystal_description       needle
_exptl_crystal_F_000             11040
_exptl_crystal_preparation       Luminescent
_refine_diff_density_max         1.286
_refine_diff_density_min         -1.611
_refine_diff_density_rms         0.147
_refine_ls_abs_structure_details
;
 Flack x determined using 4726 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.202(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.910
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1971
_refine_ls_number_reflns         44775
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.910
_refine_ls_R_factor_all          0.1830
_refine_ls_R_factor_gt           0.0637
_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^)+(0.0662P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1918
_reflns_Friedel_coverage         0.775
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.770
_reflns_number_gt                17007
_reflns_number_total             44775
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01618j2.cif
_cod_data_source_block           2b
_cod_depositor_comments
'Adding full bibliography for 7700298--7700301.cif.'
_cod_database_code               7700301
_shelx_shelxl_version_number     2014/7
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C033(H033), C05X(H05X), C066(H066), C04Y(H04Y), C05L(H05L), C03O(H03O),
 C03P(H03P), C03Q(H03Q), C03V(H03V), C03Y(H03Y), C03Z(H03Z), C041(H041),
 C04M(H04M), C04N(H04N), C04O(H04O), C06D(H06D), C57(H57), C91(H91), C040(H040),
  C052(H052), C053(H053), C054(H054), C05C(H05C), C05D(H05D), C35(H35),
 C46(H46), C05T(H05T), C43(H43), C05P(H05P), C05Q(H05Q), C05R(H05R), C05S(H05S),
  C05U(H05U), C05W(H05W), C05Y(H05Y), C061(H061), C064(H064), C065(H065),
 C40(H40), C31(H31), C2AA(H2AA), C067(H067), C63(H63), C71(H71), C6(H6), C7(H7),
  C1AA(H1AA), C9(H9)
2.b Fitted hexagon refined as free rotating group:
 C039(C05X,C066,N03W,C04Y,C05L), C04S(C06D,C57,N83,C91,C040), C05G(C35,C46,
 N05H,C05T,C43), C2AA(C42,C067,C63,N67,C71), C5(C6,C7,N2,C1AA,C9)
;
_shelx_res_checksum              11216
_shelx_fab_checksum              48753
_olex2_submission_special_instructions 'No special instructions were received'