Synthesis, characterization, photophysics, and anion binding properties of gold(i) acetylide complexes with amide groups
Shi, Hua-Yun; Qi, Jie; Zhao, Zhen-Ze; Feng, Wen-Juan; Li, Yu-Hao; Sun, Lu; Lin, Zhuo-Jia; Chao, Hsiu-Yi; New J. Chem. 38 (2014) 6168–; doi:10.1039/C4NJ01294A

data_7054448
_publ_section_title
;
 Synthesis, characterization, photophysics, and anion binding properties
 of gold(i) acetylide complexes with amide groups
;
_journal_issue                   12
_journal_name_full               'New J. Chem.'
_journal_page_first              6168
_journal_paper_doi               10.1039/C4NJ01294A
_journal_volume                  38
_journal_year                    2014
_chemical_formula_sum            'C33 H24 Au N2 O3 P'
_chemical_formula_weight         724.48
_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                93.54(3)
_cell_angle_beta                 97.12(3)
_cell_angle_gamma                98.33(3)
_cell_formula_units_Z            2
_cell_length_a                   8.7748(18)
_cell_length_b                   9.1491(18)
_cell_length_c                   17.558(4)
_cell_measurement_reflns_used    5743
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.11
_cell_measurement_theta_min      2.26
_cell_volume                     1379.4(5)
_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      173(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.0385
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10395
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.26
_exptl_absorpt_coefficient_mu    5.429
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.491935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   /SADABS/
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.744
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             708
_exptl_crystal_size_max          0.44
_exptl_crystal_size_mid          0.33
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.092
_refine_diff_density_min         -1.074
_refine_diff_density_rms         0.142
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.768
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5257
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.768
_refine_ls_R_factor_all          0.0486
_refine_ls_R_factor_gt           0.0345
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0803P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0854
_refine_ls_wR_factor_ref         0.0918
_reflns_number_gt                4318
_reflns_number_total             5257
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4nj01294a2.cif
_cod_data_source_block           zhao59
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 2827 2014-09-09 07:05:25Z andrius 

 Adding full bibliography for 7054448.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7054448