A Gold(I) Mononuclear Complex and Its Association into Binuclear and Cluster Compounds by Hydrogen Bonding or Metal Ion Coordination
Leijun Hao; M. Adnan Mansour; Rene J. Lachicotte; Henry J. Gysling; Richard Eisenberg; Inorganic Chemistry 39 (2000) 5520–5529; doi:10.1021/ic000396f

data_4321592
_publ_section_title
;
 A Gold(I) Mononuclear Complex and Its Association into Binuclear and
 Cluster Compounds by Hydrogen Bonding or Metal Ion Coordination
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5520
_journal_page_last               5529
_journal_paper_doi               10.1021/ic000396f
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C50 H40 Au2 Cl2 Cu2 F12 N4 P4 S2'
_chemical_formula_weight         1704.77
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 91.48
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.6388(6)
_cell_length_b                   16.3788(4)
_cell_length_c                   17.2294(5)
_cell_measurement_temperature    193(2)
_cell_volume                     5540.2(3)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measurement_device       'Siemens 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  0.0287
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            32083
_diffrn_reflns_theta_max         28.30
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    6.405
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Green/gold
_exptl_crystal_density_diffrn    2.044
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    NA
_exptl_crystal_description       Prism/clust
_exptl_crystal_F_000             3272
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.271
_refine_diff_density_min         -0.940
_refine_diff_density_rms         0.134
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.037
_refine_ls_goodness_of_fit_obs   1.070
_refine_ls_matrix_type           full
_refine_ls_number_parameters     691
_refine_ls_number_reflns         12783
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_restrained_S_obs      1.070
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_obs          0.0399
_refine_ls_shift/esd_max         -0.924
_refine_ls_shift/esd_mean        0.026
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+20.7004P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0897
_refine_ls_wR_factor_obs         0.0838
_reflns_number_observed          10597
_reflns_number_total             12783
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000396f_3.cif
_cod_data_source_block           sad1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'NA' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+20.7004P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0340P)^2^+20.7004P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               4321592