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_7235068
_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(N O3), 3.557(C H2 Cl2), H2 O'
_chemical_formula_sum            'C75.56 H65.11 Au2 Cl7.11 N2 O9 P4'
_chemical_formula_weight         1915.11
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                91.7440(10)
_cell_angle_beta                 101.6430(10)
_cell_angle_gamma                112.0480(10)
_cell_formula_units_Z            2
_cell_length_a                   12.5913(4)
_cell_length_b                   13.4958(4)
_cell_length_c                   23.9939(9)
_cell_measurement_reflns_used    110441
_cell_measurement_temperature    98(2)
_cell_measurement_theta_max      26.39
_cell_measurement_theta_min      3.02
_cell_volume                     3675.9(2)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_molecular_graphics    'PLATON (Spek, 2014)'
_computing_publication_material  'WinGX (Farrugia, 2014), PLATON (Spek, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1994)'
_diffrn_ambient_temperature      98(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'R Axis Rapid (Rigaku/MSC, 2005)'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0795
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            132875
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.373
_diffrn_reflns_theta_min         3.022
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.391
_exptl_absorpt_correction_T_max  0.196
_exptl_absorpt_correction_T_min  0.0952
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.730
_exptl_crystal_description       prism
_exptl_crystal_F_000             1887
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.500
_exptl_crystal_size_min          0.250
_refine_diff_density_max         2.502
_refine_diff_density_min         -1.980
_refine_diff_density_rms         0.160
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.176
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     905
_refine_ls_number_reflns         14938
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.185
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0514
_refine_ls_shift/su_max          1.208
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+27.8092P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1185
_refine_ls_wR_factor_ref         0.1217
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12114
_reflns_number_total             14938
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            1000006.cif
_cod_data_source_block           PCOD1000006
_cod_database_code               7235068
_shelx_estimated_absorpt_t_min   0.217
_shelx_estimated_absorpt_t_max   0.407
_shelx_res_checksum              53640
_shelx_hkl_checksum              3772