Synthesis, photophysical properties and cation-binding studies of bipyridine-functionalized gold(i) complexes
Solovyev, Igor V.; Kondinski, Aleksandar; Monakhov, Kirill Yu.; Koshevoy, Igor O.; Grachova, Elena V.; Inorganic Chemistry Frontiers 5 (2018) 160–; doi:10.1039/C7QI00514H

data_4349770
_publ_section_title
;
 Synthesis, photophysical properties and cation-binding studies of
 bipyridine-functionalized gold(i) complexes
;
_journal_issue                   1
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              160
_journal_paper_doi               10.1039/C7QI00514H
_journal_volume                  5
_journal_year                    2018
_chemical_formula_moiety         'C27 H20 Au Cl2 N3 O8 Pb'
_chemical_formula_sum            'C27 H20 Au Cl2 N3 O8 Pb'
_chemical_formula_weight         989.52
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-09-26 deposited with the CCDC.
2017-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                105.118(2)
_cell_angle_beta                 91.445(3)
_cell_angle_gamma                101.445(2)
_cell_formula_units_Z            2
_cell_length_a                   10.2908(4)
_cell_length_b                   12.7994(3)
_cell_length_c                   13.1593(4)
_cell_measurement_reflns_used    11092
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.8580
_cell_measurement_theta_min      3.6030
_cell_volume                     1634.60(9)
_computing_cell_refinement       'SAINT (Bruker AXS, 2009)'
_computing_data_collection       'APEX2 (Bruker AXS, 2010)'
_computing_data_reduction        'SAINT (Bruker AXS, 2009)'
_computing_molecular_graphics    'Diamond v.4.03 (Brandenburg, 2014)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3829
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0731
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            20703
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        66.990
_diffrn_reflns_theta_max         66.990
_diffrn_reflns_theta_min         3.491
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    20.136
_exptl_absorpt_correction_T_max  0.574
_exptl_absorpt_correction_T_min  0.099
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrysAlisPro SCALE3 ABSPACK'
_exptl_crystal_colour            plate
_exptl_crystal_density_diffrn    2.010
_exptl_crystal_description       yellow
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.214
_exptl_crystal_size_mid          0.187
_exptl_crystal_size_min          0.031
_refine_diff_density_max         5.710
_refine_diff_density_min         -4.338
_refine_diff_density_rms         0.292
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     380
_refine_ls_number_reflns         5841
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0613
_refine_ls_R_factor_gt           0.0567
_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^)+(0.1031P)^2^+12.5042P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1452
_refine_ls_wR_factor_ref         0.1510
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5268
_reflns_number_total             5841
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7qi00514h2.cif
_cod_data_source_block           2Pb
_cod_original_cell_volume        1634.59(9)
_cod_database_code               4349770
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.099
_shelx_estimated_absorpt_t_max   0.574
_shelx_res_checksum              8862
_shelx_hkl_checksum              2625
_shelx_fab_checksum              19501