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_7119452
_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
'2(C54.5 H42 Ag Au3 N3 O6 P3), 4(B F4), 2(C O), 3(O)'
_chemical_formula_sum            'C111 H98 Ag2 Au6 B4 F16 N6 O17 P6'
_chemical_formula_weight         3718.55
_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
_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                78.976(4)
_cell_angle_beta                 80.628(4)
_cell_angle_gamma                61.755(6)
_cell_formula_units_Z            2
_cell_length_a                   15.9788(9)
_cell_length_b                   16.3669(9)
_cell_length_c                   29.5491(12)
_cell_measurement_reflns_used    13900
_cell_measurement_temperature    102(3)
_cell_measurement_theta_max      28.6790
_cell_measurement_theta_min      3.7040
_cell_volume                     6658.6(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
;
_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 0.997
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0858
_diffrn_reflns_av_unetI/netI     0.1186
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            46649
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         3.407
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    7.024
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.28147
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.34 (release 22-05-2014 CrysAlis171 .NET)
(compiled May 22 2014,16:03:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.855
_exptl_crystal_description       block
_exptl_crystal_F_000             3528
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.19
_refine_diff_density_max         5.294
_refine_diff_density_min         -3.309
_refine_diff_density_rms         0.319
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1294
_refine_ls_number_reflns         23372
_refine_ls_number_restraints     604
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1069
_refine_ls_R_factor_gt           0.0801
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1364P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2243
_refine_ls_wR_factor_ref         0.2524
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                16155
_reflns_number_total             23372
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc02873j2.cif
_cod_data_source_block           2a
_cod_database_code               7119452
_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
 B1-F11 = B1-F12 = B1-F13 = B1-F14
 1.35 with sigma of 0.02
 F11-F12 = F11-F13 = F11-F14 = F12-F13 = F12-F14 = F13-F14
 2.25 with sigma of 0.02
 B3-F31 = B3-F32 = B3-F33 = B3-F34
 1.35 with sigma of 0.02
 F31-F32 = F31-F33 = F31-F34 = F32-F33 = F32-F34 = F33-F34
 2.25 with sigma of 0.02
 B2-F21 = B2-F22 = B2-F23 = B2-F24
 1.35 with sigma of 0.02
 F21-F22 = F21-F23 = F21-F24 = F22-F23 = F22-F24 = F23-F24
 2.25 with sigma of 0.02
 B4-F41 = B4-F42 = B4-F43 = B4-F44
 1.35 with sigma of 0.02
 F41-F42 = F41-F43 = F41-F44 = F42-F43 = F42-F44 = F43-F44
 2.25 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C111 \\sim C112 \\sim C113 \\sim C114 \\sim C115 \\sim C116: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002
C211 \\sim C212 \\sim C213 \\sim C214 \\sim C215 \\sim C216: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002
C221 \\sim C222 \\sim C223 \\sim C224 \\sim C225 \\sim C226: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002
O21 \\sim O22 \\sim C231 \\sim C232 \\sim C233 \\sim C234 \\sim C235 \\sim N236
\\sim C237: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
C321 \\sim C322 \\sim C323 \\sim C324 \\sim C325 \\sim C326: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002
C311 \\sim C312 \\sim C313 \\sim C314 \\sim C315 \\sim C316: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002
C411 \\sim C412 \\sim C413 \\sim C414 \\sim C415 \\sim C416: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002
C421 \\sim C422 \\sim C423 \\sim C424 \\sim C425 \\sim C426: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002
O41 \\sim O42 \\sim N436 \\sim C435 \\sim C431 \\sim C432 \\sim C433 \\sim C434
\\sim C437: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
C611 \\sim C612 \\sim C613 \\sim C614 \\sim C615 \\sim C616: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002
C621 \\sim C622 \\sim C623 \\sim C624 \\sim C625 \\sim C626: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002
C634 \\sim C633 \\sim C632 \\sim N636 \\sim C635 \\sim C637 \\sim O61 \\sim
O62: within 2A with sigma of 0.001 and sigma for terminal atoms of 0.002
C121 \\sim C122 \\sim C123 \\sim C124 \\sim C125 \\sim C126: within 2A with
sigma of 0.001 and sigma for terminal atoms of 0.002
C131 \\sim C132 \\sim C133 \\sim C134 \\sim C135 \\sim N136 \\sim C137 \\sim
O11 \\sim O12: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002
4. Others
 Fixed Uiso: F41(0.3) F42(0.3) F43(0.3) F44(0.3) B4(0.3)
5.a Aromatic/amide H refined with riding coordinates:
 C112(H112), C116(H116), C115(H115), C114(H114), C113(H113), C122(H122),
 C123(H123), C124(H124), C125(H125), C126(H126), C132(H132), C134(H134),
 C135(H135), C216(H216), C215(H215), C214(H214), C213(H213), C212(H212),
 C224(H224), C223(H223), C222(H222), C226(H226), C225(H225), C232(H232),
 C234(H234), C235(H235), C316(H316), C315(H315), C314(H314), C313(H313),
 C312(H312), C326(H326), C325(H325), C324(H324), C323(H323), C322(H322),
 C332(H332), C334(H334), C335(H335), C412(H412), C413(H413), C414(H414),
 C415(H415), C416(H416), C422(H422), C423(H423), C424(H424), C425(H425),
 C426(H426), C432(H432), C434(H434), C435(H435), C512(H512), C513(H513),
 C514(H514), C515(H515), C516(H516), C522(H522), C523(H523), C524(H524),
 C525(H525), C526(H526), C532(H532), C534(H534), C535(H535), C612(H612),
 C613(H613), C614(H614), C615(H615), C616(H616), C626(H626), C622(H622),
 C623(H623), C625(H625), C624(H624), C632(H632), C634(H634), C635(H635)
5.b Fitted hexagon refined as free rotating group:
 C112(C111,C116,C115,C114,C113), C121(C122,C123,C124,C125,C126), C211(C216,
 C215,C214,C213,C212), C224(C223,C222,C221,C226,C225), C311(C316,C315,C314,C313,
 C312), C321(C326,C325,C324,C323,C322), C626(C621,C622,C623,C625,C624)
5.c Tetrahedral OH refined with riding coordinates:
 O12(H12), O21(H21), O42(H42), O62(H62)
5.d Idealised tetrahedral OH refined as rotating group:
 O31(H31), O52(H52)
;
_shelx_shelxl_version_number     2014/8
_olex2_submission_special_instructions 'No special instructions were received'