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_7235067
_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 P), C H2 Cl2'
_chemical_formula_sum            'C73 H58 Au2 Cl2 F12 O2 P6'
_chemical_formula_weight         1845.84
_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                 105.7400(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   22.2139(17)
_cell_length_b                   16.1798(12)
_cell_length_c                   19.9656(15)
_cell_measurement_reflns_used    9941
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.264
_cell_measurement_theta_min      2.289
_cell_volume                     6906.9(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 0.998
_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  0.0512
_diffrn_reflns_av_unetI/netI     0.0433
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -28
_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            81807
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.318
_diffrn_reflns_theta_min         0.952
_exptl_absorpt_coefficient_mu    4.539
_exptl_absorpt_correction_T_max  0.594
_exptl_absorpt_correction_T_min  0.510
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/4 (Bruker,2014) was used for absorption correction.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_density_diffrn    1.775
_exptl_crystal_description       block
_exptl_crystal_F_000             3608
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.11
_refine_diff_density_max         2.227
_refine_diff_density_min         -1.546
_refine_diff_density_rms         0.133
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.011
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     875
_refine_ls_number_reflns         17176
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0314
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0256P)^2^+15.5385P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0613
_refine_ls_wR_factor_ref         0.0685
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13469
_reflns_number_total             17176
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            1000004.cif
_cod_data_source_block           PCOD1000004
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7235067
_shelx_estimated_absorpt_t_min   0.549
_shelx_estimated_absorpt_t_max   0.635
_shelx_res_checksum              57634
_shelx_hkl_checksum              39125