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_4349769
_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         'C36 H44 Au N2 P'
_chemical_formula_sum            'C36 H44 Au N2 P'
_chemical_formula_weight         732.67
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-08-23 deposited with the CCDC.
2017-11-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.039(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   16.065(2)
_cell_length_b                   16.647(2)
_cell_length_c                   12.6489(16)
_cell_measurement_reflns_used    9137
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      36.95
_cell_measurement_theta_min      2.32
_cell_volume                     3369.7(7)
_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      120(2)
_diffrn_detector_area_resol_mean 16
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '62mm x 62mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Bruker KAPPA APEX II DUO CCD'
_diffrn_measurement_method       '\f scans and \w scans with \k offset'
_diffrn_radiation_monochromator  'curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0391
_diffrn_reflns_av_unetI/netI     0.0217
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            60845
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.000
_diffrn_reflns_theta_min         1.272
_exptl_absorpt_coefficient_mu    4.439
_exptl_absorpt_correction_T_max  0.759
_exptl_absorpt_correction_T_min  0.399
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.444
_exptl_crystal_description       block
_exptl_crystal_F_000             1472
_exptl_crystal_size_max          0.216
_exptl_crystal_size_mid          0.191
_exptl_crystal_size_min          0.062
_refine_diff_density_max         1.205
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         8134
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0227
_refine_ls_R_factor_gt           0.0174
_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^)+(0.0156P)^2^+2.2970P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0399
_refine_ls_wR_factor_ref         0.0420
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7172
_reflns_number_total             8134
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7qi00514h2.cif
_cod_data_source_block           1
_cod_original_cell_volume        3369.6(8)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4349769
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.447
_shelx_estimated_absorpt_t_max   0.770
_shelx_res_checksum              72018
_shelx_hkl_checksum              31156
_shelx_fab_checksum              29291