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_7700300
_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
'C48 H16 Ag2 Au4 Cl8 F12 N8, 2(B F4), C3 H6 O'
_chemical_formula_sum            'C51 H22 Ag2 Au4 B2 Cl8 F20 N8 O'
_chemical_formula_weight         2451.59
_space_group_crystal_system      orthorhombic
_space_group_IT_number           60
_space_group_name_Hall           '-P 2n 2ab'
_space_group_name_H-M_alt        'P b c n'
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_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                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.9355(9)
_cell_length_b                   13.2083(5)
_cell_length_c                   18.8465(6)
_cell_measurement_reflns_used    4534
_cell_measurement_temperature    294
_cell_measurement_theta_max      26.5920
_cell_measurement_theta_min      3.6550
_cell_volume                     6705.1(4)
_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 0.993
_diffrn_measured_fraction_theta_max 0.821
_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  38.00   1.00   58.98    --  -10.64-113.00 132.00   26
  2  \w    -56.00  37.00   1.00   58.98    --   12.20 -77.00 150.00   93
;
_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      0.0001195000
_diffrn_orient_matrix_UB_12      -0.0097500000
_diffrn_orient_matrix_UB_13      0.0370056000
_diffrn_orient_matrix_UB_21      0.0259102000
_diffrn_orient_matrix_UB_22      -0.0093962000
_diffrn_orient_matrix_UB_23      -0.0013902000
_diffrn_orient_matrix_UB_31      0.0047037000
_diffrn_orient_matrix_UB_32      0.0519727000
_diffrn_orient_matrix_UB_33      0.0066837000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.821
_diffrn_reflns_limit_h_max       37
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20339
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.821
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.750
_diffrn_reflns_theta_min         3.355
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    9.711
_exptl_absorpt_correction_T_max  0.442
_exptl_absorpt_correction_T_min  0.270
_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            orange
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.429
_exptl_crystal_description       prism
_exptl_crystal_F_000             4512
_exptl_crystal_size_max          0.248
_exptl_crystal_size_mid          0.154
_exptl_crystal_size_min          0.093
_refine_diff_density_max         1.060
_refine_diff_density_min         -1.016
_refine_diff_density_rms         0.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     435
_refine_ls_number_reflns         7851
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1129
_refine_ls_R_factor_gt           0.0520
_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^)+(0.0349P)^2^+28.8960P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1011
_refine_ls_wR_factor_ref         0.1289
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4272
_reflns_number_total             7851
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9dt01618j2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7700298--7700301.cif.'
_cod_database_code               7700300
_shelx_shelxl_version_number     2014/7
_chemical_oxdiff_formula         'C24 H8 Ag Au2 B Cl4 F10 N4'
_chemical_oxdiff_usercomment     orange
_reflns_odcompleteness_completeness 98.65
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C3B(H3B), C4B(H4B), C3A(H3A), C7B(H7B), C6A(H6A), C6B(H6B), C7A(H7A), C4A(H4A)
2.b Idealised Me refined as rotating group:
 C22(H22A,H22B,H22C)
;
_shelx_res_checksum              41887
_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 1.129
_oxdiff_exptl_absorpt_empirical_full_min 0.857