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_4338411
_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            'C33 H25 Au N3 O3 P'
_chemical_formula_weight         739.49
_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                85.927(2)
_cell_angle_beta                 72.613(2)
_cell_angle_gamma                87.304(2)
_cell_formula_units_Z            4
_cell_length_a                   12.4658(13)
_cell_length_b                   13.2527(14)
_cell_length_c                   17.6175(18)
_cell_measurement_temperature    110(2)
_cell_volume                     2769.5(5)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_molecular_graphics    'SHELXTL Vers. 6.10 (Sheldrick, 2000)'
_computing_publication_material  'SHELXS-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker Smart CCD 1000 diffractometer'
_diffrn_measurement_method       'phi and omega scan'
_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  0.0236
_diffrn_reflns_av_sigmaI/netI    0.0352
_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       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            21741
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.21
_exptl_absorpt_coefficient_mu    5.411
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.546230
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS_Bruker
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.774
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1448
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.986
_refine_diff_density_min         -0.779
_refine_diff_density_rms         0.156
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     739
_refine_ls_number_reflns         10750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.114
_refine_ls_R_factor_all          0.0471
_refine_ls_R_factor_gt           0.0264
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0489P)^2^+0.4803P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0804
_refine_ls_wR_factor_ref         0.0937
_reflns_number_gt                7370
_reflns_number_total             10750
_reflns_threshold_expression     >2sigma(I)
_cod_duplicate_entry             4329043
_cod_data_source_file            ic202608r_si_002.cif
_cod_data_source_block           p
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/usr/data/users/saulius/automatic-downloads/retrospective/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4338411