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_4321591
_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            'C45 H42 Au2 Cl2 F12 N4 O2 P4 S2'
_chemical_formula_weight         1551.66
_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
_cell_angle_alpha                97.1870(10)
_cell_angle_beta                 96.5310(10)
_cell_angle_gamma                117.1420(10)
_cell_formula_units_Z            2
_cell_length_a                   14.0284(3)
_cell_length_b                   14.1093(3)
_cell_length_c                   15.7027(2)
_cell_measurement_temperature    193(2)
_cell_volume                     2692.21(9)
_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  0.0364
_diffrn_reflns_av_sigmaI/netI    0.0828
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            11367
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         1.66
_exptl_absorpt_coefficient_mu    5.822
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.914
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    NA
_exptl_crystal_description       Rhombic
_exptl_crystal_F_000             1496
_exptl_crystal_size_max          0.02
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.08
_refine_diff_density_max         2.228
_refine_diff_density_min         -2.477
_refine_diff_density_rms         0.185
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.165
_refine_ls_goodness_of_fit_obs   1.261
_refine_ls_matrix_type           full
_refine_ls_number_parameters     628
_refine_ls_number_reflns         7245
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.166
_refine_ls_restrained_S_obs      1.261
_refine_ls_R_factor_all          0.1020
_refine_ls_R_factor_obs          0.0772
_refine_ls_shift/esd_max         0.036
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0355P)^2^+50.7697P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1633
_refine_ls_wR_factor_obs         0.1534
_reflns_number_observed          5596
_reflns_number_total             7246
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic000396f_2.cif
_cod_data_source_block           saddis
_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^)+(0.0355P)^2^+50.7697P] 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^)+(0.0355P)^2^+50.7697P] 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               4321591