Luminescence responsive intracluster rearrangements of gold(I)-silver(I) clusters triggered by acetonitrile
Liu, Xiao-Yun; Yang, Yang; Lei, Zhen; Guan, Zong-Jie; Wang, Quan-Ming; Chemical Communications (Cambridge, United Kingdom) 52 (2016) 8022–8025; doi:10.1039/c6cc02873j

data_7119453
_publ_section_title
;
 Luminescence responsive intracluster rearrangements of gold(I)-silver(I)
 clusters triggered by acetonitrile
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   51
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              8022
_journal_page_last               8025
_journal_paper_doi               10.1039/c6cc02873j
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety
'C109 H84 Ag2 Au6 N6 O12 P6, 6(C2 N), 3(C1.5 N)'
_chemical_formula_sum            'C121 H102 Ag2 Au6 B4 F16 N12 O12 P6'
_chemical_formula_weight         3846.74
_space_group_crystal_system      trigonal
_space_group_IT_number           167
_space_group_name_Hall           '-R 3 2"c'
_space_group_name_H-M_alt        'R -3 c'
_symmetry_space_group_name_Hall  '-R 3 2"c'
_symmetry_space_group_name_H-M   'R -3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-05-12
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-05-25 deposited with the CCDC.
2016-05-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            6
_cell_length_a                   23.7002(5)
_cell_length_b                   23.7002(5)
_cell_length_c                   49.407(3)
_cell_measurement_reflns_used    5972
_cell_measurement_temperature    102(3)
_cell_measurement_theta_max      69.3690
_cell_measurement_theta_min      4.1900
_cell_volume                     24033.8(16)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_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    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      102(3)
_diffrn_detector_area_resol_mean 10.4741
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0694
_diffrn_reflns_av_unetI/netI     0.0578
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.980
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       56
_diffrn_reflns_limit_l_min       -59
_diffrn_reflns_number            17217
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.980
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         70.238
_diffrn_reflns_theta_min         3.730
_diffrn_source                   'sealed X-ray tube'
_exptl_absorpt_coefficient_mu    13.129
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.54858
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.595
_exptl_crystal_description       block
_exptl_crystal_F_000             10980
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.782
_refine_diff_density_min         -3.689
_refine_diff_density_rms         0.225
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.074
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         4998
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0695
_refine_ls_R_factor_gt           0.0568
_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^)+(0.0953P)^2^+279.2459P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1531
_refine_ls_wR_factor_ref         0.1696
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                4097
_reflns_number_total             4998
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc02873j2.cif
_cod_data_source_block           2b
_cod_original_cell_volume        24033.9(19)
_cod_database_code               7119453
_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. Restrained distances
 C7S-N3S
 1.15 with sigma of 0.02
 N1S-C2S
 1.15 with sigma of 0.02
 C5S-C7S
 1.5 with sigma of 0.02
 C2S-C1S
 1.4 with sigma of 0.02
 C5S-C7S
 1.4 with sigma of 0.02
 C6S-C7S
 1.4 with sigma of 0.02
 N2S-C3S
 2.53 with sigma of 0.02
 C1S-N1S
 2.5 with sigma of 0.02
 C3S-C4S
 1.4 with sigma of 0.02
3. Others
 Fixed Sof: N1S(0.5) C1S(0.5) C2S(0.5) C3S(0.25) N3S(0.5) C5S(0.25) C6S(0.25)
 C7S(0.5)
4.a Aromatic/amide H refined with riding coordinates:
 C112(H112), C113(H113), C114(H114), C115(H115), C116(H116), C122(H122),
 C123(H123), C124(H124), C125(H125), C126(H126), C133(H133), C135(H135),
 C136(H136)
4.b Tetrahedral OH refined with riding coordinates:
 O12(H12)
;
_shelx_shelxl_version_number     2014/8
_olex2_submission_special_instructions 'No special instructions were received'