Novel gold(i) diphosphine-based dimers with aurophilicity triggered multistimuli light-emitting properties
Csaba Jobbagy; Peter Baranyai; Gabor Marsi; Barbara Racz; Liang Li; Pance Naumov; Andrea Deak; Journal of Materials Chemistry C 4 (2016) 10253–10264; doi:10.1039/C6TC01427E

data_7235069
_publ_section_title
;
 Novel gold(i) diphosphine-based dimers with aurophilicity triggered
 multistimuli light-emitting properties
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              10253
_journal_page_last               10264
_journal_paper_doi               10.1039/C6TC01427E
_journal_volume                  4
_journal_year                    2016
_chemical_formula_moiety         'C72 H56 Au2 O2 P4, 2(F6 Sb), C H2 Cl2'
_chemical_formula_sum            'C73 H58 Au2 Cl2 F12 O2 P4 Sb2'
_chemical_formula_weight         2027.40
_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'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 105.2300(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.6394(16)
_cell_length_b                   16.3498(11)
_cell_length_c                   20.1213(14)
_cell_measurement_reflns_used    9110
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.364
_cell_measurement_theta_min      2.243
_cell_volume                     7186.3(9)
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'XT (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0242
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            170498
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.395
_diffrn_reflns_theta_min         0.932
_exptl_absorpt_coefficient_mu    5.054
_exptl_absorpt_correction_T_max  0.576
_exptl_absorpt_correction_T_min  0.332
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014) was used for absorption correction.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.874
_exptl_crystal_description       block
_exptl_crystal_F_000             3896
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.110
_refine_diff_density_max         3.787
_refine_diff_density_min         -2.838
_refine_diff_density_rms         0.134
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     884
_refine_ls_number_reflns         17976
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0302
_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^)+(0.0342P)^2^+27.8667P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0767
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15013
_reflns_number_total             17976
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            1000005.cif
_cod_data_source_block           PCOD1000005
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7235069
_shelx_estimated_absorpt_t_min   0.342
_shelx_estimated_absorpt_t_max   0.606
_shelx_res_checksum              12014
_shelx_hkl_checksum              93781