Mononuclear Gold(I) Acetylide Complexes with Urea Group: Synthesis, Characterization, Photophysics, and Anion Sensing Properties
Zhou, Yu-Peng; Zhang, Mei; Li, Yu-Hao; Guan, Qi-Rui; Wang, Fang; Lin, Zhuo-Jia; Lam, Chi-Keung; Feng, Xiao-Long; Chao, Hsiu-Yi; Inorganic Chemistry 51 (2012) 5099–5109; doi:10.1021/ic202608r

data_4329044
_publ_section_title
;
 Mononuclear Gold(I) Acetylide Complexes with Urea Group: Synthesis,
 Characterization, Photophysics, and Anion Sensing Properties
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   9
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5099
_journal_page_last               5109
_journal_paper_doi               10.1021/ic202608r
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C72 H64 Au2 N4 O8 P2'
_chemical_formula_weight         1569.14
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                101.74(3)
_cell_angle_beta                 97.22(3)
_cell_angle_gamma                90.81(3)
_cell_formula_units_Z            2
_cell_length_a                   11.878(2)
_cell_length_b                   15.349(3)
_cell_length_c                   20.733(4)
_cell_measurement_temperature    110(2)
_cell_volume                     3668.5(13)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.972
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0392
_diffrn_reflns_av_sigmaI/netI    0.0660
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            27325
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.51
_exptl_absorpt_coefficient_mu    4.090
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.420
_exptl_crystal_description       prism
_exptl_crystal_F_000             1552
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.31
_platon_squeeze_details
;
;
_refine_diff_density_max         2.616
_refine_diff_density_min         -5.338
_refine_diff_density_rms         0.191
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     847
_refine_ls_number_reflns         14026
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0840
_refine_ls_R_factor_gt           0.0592
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1111P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1596
_refine_ls_wR_factor_ref         0.1757
_reflns_number_gt                10063
_reflns_number_total             14026
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202608r_si_003.cif
_cod_data_source_block           zhao40platon
_cod_original_cell_volume        3668.7(13)
_cod_database_code               4329044