New Luminescent Ag2Au2Heteronuclear Alkynyl‒Phosphine Complexes and Recognition of Homocysteine and Cysteine
Jiang, Yi; Wang, Yong-Tao; Ma, Zheng-Gen; Li, Zhi-Hong; Wei, Qiao-Hua; Chen, Guo-Nan; Organometallics 32 (2013) 4919–; doi:10.1021/om400646p

data_4081373
_publ_section_title
;
 New Luminescent Ag2Au2Heteronuclear Alkynyl--Phosphine Complexes and
 Recognition of Homocysteine and Cysteine
;
_journal_issue                   17
_journal_name_full               Organometallics
_journal_page_first              4919
_journal_paper_doi               10.1021/om400646p
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C113 H96.5 Ag2 Au2 Cl4 F0 N3 O13.5 P6'
_chemical_formula_weight         2649.73
_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                81.46(3)
_cell_angle_beta                 77.85(3)
_cell_angle_gamma                87.22(3)
_cell_formula_units_Z            2
_cell_length_a                   14.378(3)
_cell_length_b                   15.926(3)
_cell_length_c                   25.695(5)
_cell_measurement_reflns_used    18661
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2.17
_cell_volume                     5687(2)
_computing_cell_refinement       HKL2000
_computing_data_collection       'Mar CCD'
_computing_data_reduction        HKL2000
_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      193(2)
_diffrn_measured_fraction_theta_full 0.932
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'Mar CCD 165 nm'
_diffrn_measurement_method       oscillation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            18661
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.17
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    3.149
_exptl_absorpt_correction_type   sphere
_exptl_absorpt_process_details
'spherical harmonics expansion of the absorption surface (Katayama, et al. 1986)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.547
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             2627
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.17
_platon_squeeze_details          ' ?'
_refine_diff_density_max         2.435
_refine_diff_density_min         -1.289
_refine_diff_density_rms         0.118
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1299
_refine_ls_number_reflns         18661
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0358
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0593P)^2^+20.9302P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1011
_reflns_number_gt                18013
_reflns_number_total             18661
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400646p_si_002.cif
_cod_data_source_block           Compoumd_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C113 H96.50 Ag2 Au2 Cl4 F0 N3 O13.50 P6'
_cod_database_code               4081373