Homoleptic gold(i) N-heterocyclic allenylidene complexes: excited-state properties and lyotropic chromonics.
Xiao, Xin-Shan; Zou, Chao; Guan, Xiangguo; Yang, Chen; Lu, Wei; Che, Chi-Ming; Chemical communications (Cambridge, England) 52 (2016) 4983–4986; doi:10.1039/c5cc09571a

data_7118798
_publ_section_title
;
 Homoleptic gold(i) N-heterocyclic allenylidene complexes: excited-state
 properties and lyotropic chromonics.
;
_journal_issue                   28
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              4983
_journal_page_last               4986
_journal_paper_doi               10.1039/c5cc09571a
_journal_volume                  52
_journal_year                    2016
_chemical_formula_moiety         '3(C14 H16 Au N4), 3(F6 P), C3 O'
_chemical_formula_sum            'C45 H48 Au3 F18 N12 O P3'
_chemical_formula_weight         1798.77
_chemical_name_systematic
;
 ?
;
_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             2014-01-27
_audit_creation_method
;
Olex2 1.2
(compiled 2013.12.10 svn.r2850 for OlexSys, GUI svn.r4736)
;
_audit_update_record
;
2015-11-16 deposited with the CCDC.
2016-02-24 downloaded from the CCDC.
;
_cell_angle_alpha                76.314(5)
_cell_angle_beta                 74.412(5)
_cell_angle_gamma                83.443(6)
_cell_formula_units_Z            2
_cell_length_a                   11.7938(2)
_cell_length_b                   13.6822(2)
_cell_length_c                   20.7195(14)
_cell_measurement_reflns_used    36813
_cell_measurement_temperature    293(2)
_cell_volume                     3124.4(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.15
_diffrn_measured_fraction_theta_full 0.966
_diffrn_measured_fraction_theta_max 0.962
_diffrn_measurement_device_type  'Rigaku Saturn944+ CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0823
_diffrn_reflns_av_unetI/netI     0.0658
_diffrn_reflns_Laue_measured_fraction_full 0.966
_diffrn_reflns_Laue_measured_fraction_max 0.962
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            44173
_diffrn_reflns_point_group_measured_fraction_full 0.966
_diffrn_reflns_point_group_measured_fraction_max 0.962
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         68.370
_diffrn_reflns_theta_min         6.567
_exptl_absorpt_coefficient_mu    14.578
_exptl_absorpt_correction_T_max  0.117
_exptl_absorpt_correction_T_min  0.043
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.912
_exptl_crystal_description       block
_exptl_crystal_F_000             1708
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.722
_refine_diff_density_min         -1.956
_refine_diff_density_rms         0.201
_refine_ls_extinction_coef       0.00161(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     735
_refine_ls_number_reflns         11036
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0590
_refine_ls_R_factor_gt           0.0500
_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^)+(0.0854P)^2^+3.0701P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1283
_refine_ls_wR_factor_ref         0.1467
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9078
_reflns_number_total             11036
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5cc09571a2.cif
_cod_data_source_block           origin
_cod_depositor_comments
'Adding full bibliography for 7118798--7118800.cif.'
_cod_database_code               7118798
_shelxl_version_number           2013-4
_shelx_estimated_absorpt_t_max   0.218
_shelx_estimated_absorpt_t_min   0.068
_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. Restrained distances
 C1AA-C0AA
 1.48 with sigma of 0.02
 C0AA-C2AA
 1.48 with sigma of 0.02
 C0AA-O1S
 1.2 with sigma of 0.02
 C1AA-O1S \\sim C2AA-O1S
 with sigma of 0.02
3. Restrained planarity
 C1AA, C0AA, O1S, C2AA
 with sigma of 0.1
4.a Aromatic/amide H refined with riding coordinates:
 C25(H25), C26(H26), C32(H32), C33(H33), C5(H5), C6(H6), C11(H11), C12(H12),
 C39(H39), C40(H40), C18(H18), C19(H19)
4.b Idealised Me refined as rotating group:
 C24(H24A,H24B,H24C), C27(H27A,H27B,H27C), C28(H28A,H28B,H28C), C34(H34A,H34B,
 H34C), C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C14(H14A,H14B,H14C), C54(H54A,H54B,
 H54C), C38(H38A,H38B,H38C), C42(H42A,H42B,H42C), C17(H17A,H17B,H17C), C20(H20A,
 H20B,H20C)
;