Polynuclear cage-like Au(i) phosphane complexes based on a S(2-) template: observation of multiple luminescence in coordinated polyaromatic systems.
Shakirova, Julia R.; Grachova, Elena V.; Sizov, Vladimir V.; Starova, Galina L.; Koshevoy, Igor O.; Melnikov, Alexey S.; Gimeno, M Concepción; Laguna, Antonio; Tunik, Sergey P.; Dalton transactions (Cambridge, England : 2003) 46 (2017) 2516–2523; doi:10.1039/c6dt04126d

data_7041715
_publ_section_title
;
 Polynuclear cage-like Au(i) phosphane complexes based on a S(2-)
 template: observation of multiple luminescence in coordinated
 polyaromatic systems.
;
_journal_issue                   8
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2516
_journal_page_last               2523
_journal_paper_doi               10.1039/c6dt04126d
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C108 H84 Au6 P6 S2'
_chemical_formula_sum            'C108 H84 Au6 P6 S2'
_chemical_formula_weight         2813.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2016-11-29
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_audit_update_record
;
2016-11-29 deposited with the CCDC.
2016-12-19 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.63(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.730(3)
_cell_length_b                   28.092(6)
_cell_length_c                   29.978(6)
_cell_measurement_reflns_used    10256
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.1691
_cell_measurement_theta_min      4.1633
_cell_volume                     12345(4)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_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      100(2)
_diffrn_detector_area_resol_mean 16.0655
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w rotations'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1321
_diffrn_reflns_av_unetI/netI     0.1540
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            92928
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.500
_diffrn_reflns_theta_min         4.172
_exptl_absorpt_coefficient_mu    7.252
_exptl_absorpt_correction_T_max  0.7602
_exptl_absorpt_correction_T_min  0.1595
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_description       needle
_exptl_crystal_F_000             5312
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.04
_refine_diff_density_max         12.441
_refine_diff_density_min         -3.324
_refine_diff_density_rms         0.427
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.132
_refine_ls_hydrogen_treatment    rigid
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         22788
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.132
_refine_ls_R_factor_all          0.1980
_refine_ls_R_factor_gt           0.1363
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3504
_refine_ls_wR_factor_ref         0.3846
_reflns_Friedel_coverage         0.000
_reflns_number_gt                12140
_reflns_number_total             22788
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt04126d2.cif
_cod_data_source_block           c345
_cod_depositor_comments          'Adding full bibliography for 7041715.cif.'
_cod_database_code               7041715
_shelx_estimated_absorpt_t_max   0.7602
_shelx_estimated_absorpt_t_min   0.1595
_exptl_absorpt_special_details
; 
 ? 
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2. Restrained distances
 C57-C58
 1.39 with sigma of 0.02
 C90-C89
 1.39 with sigma of 0.02
 C89-C91
 1.39 with sigma of 0.02
 C91-C92
 1.39 with sigma of 0.02
3. Restrained planarity
 C90, C89, C91, C92
 with sigma of 0.1
4.a Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C56(H56), C55(H55), C53(H53),
 C52(H52), C26(H26), C50(H50), C49(H49), C48(H48), C47(H47), C46(H46), C73(H73),
  C140(H140), C76(H76), C74(H74), C44(H44), C43(H43), C42(H42), C41(H41),
 C40(H40), C34(H34), C35(H35), C37(H37), C38(H38), C2(H2), C3(H3), C4(H4),
 C5(H5), C6(H6), C23(H23), C25(H25), C28(H28), C32(H32), C31(H31), C30(H30),
 C29(H29), C98(H98), C97(H97), C96(H96), C95(H95), C94(H94), C91(H91), C22(H22),
  C14(H14), C18(H18), C17(H17), C15(H15), C58(H58), C24(H24), C90(H90),
 C82(H82), C81(H81), C80(H80), C79(H79), C78(H78), C59(H59), C92(H92),
 C106(H106), C88(H88), C87(H87), C86(H86), C85(H85), C84(H84), C20(H20),
 C71(H71), C70(H70), C69(H69), C68(H68), C67(H67), C107(H107), C65(H65),
 C61(H61), C62(H62), C63(H63), C64(H64), C100(H100), C101(H101), C102(H102),
 C103(H103), C104(H104)
4.b Fitted hexagon refined as free rotating group:
 C7(C8,C9,C10,C11,C12), C51(C56,C55,C54,C53,C52), C45(C50,C49,C48,C47,C46),
 C73(C72,C140,C76,C75,C74), C39(C44,C43,C42,C41,C40), C33(C34,C35,C36,C37,C38),
 C1(C2,C3,C4,C5,C6), C28(C27,C32,C31,C30,C29), C93(C98,C97,C96,C95,C94),
 C14(C13,C18,C17,C16,C15), C77(C82,C81,C80,C79,C78), C83(C88,C87,C86,C85,C84),
 C66(C71,C70,C69,C68,C67), C65(C60,C61,C62,C63,C64), C99(C100,C101,C102,C103,
 C104)
;
_shelx_res_checksum              96107
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
_platon_squeeze_void_probe_radius 1.20