Supramolecular Gold(I) Thiobarbiturate Chemistry: Combining Aurophilicity and Hydrogen Bonding to Make Polymers, Sheets, and Networks
William J. Hunks; Michael C. Jennings; Richard J. Puddephatt; Inorganic Chemistry 41 (2002) 4590–4598; doi:10.1021/ic020178h

data_4318396
_publ_section_title
;
 Supramolecular Gold(I) Thiobarbiturate Chemistry: Combining Aurophilicity
 and Hydrogen Bonding to Make Polymers, Sheets, and Networks
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4590
_journal_page_last               4598
_journal_paper_doi               10.1021/ic020178h
_journal_volume                  41
_journal_year                    2002
_chemical_formula_sum            'C49 H54 Au2 N6 O8 P2 S2'
_chemical_formula_weight         1374.97
_chemical_name_systematic
;
  ?
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.5868(6)
_cell_length_b                   11.8261(3)
_cell_length_c                   22.2825(6)
_cell_measurement_temperature    150(2)
_cell_volume                     5161.4(2)
_computing_cell_refinement       'Nonius DENZO'
_computing_data_collection       'Nonius COLLECT'
_computing_data_reduction        'Nonius DENZO'
_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      150(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'phi/omega 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  0.076
_diffrn_reflns_av_sigmaI/netI    0.0296
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            52616
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.72
_exptl_absorpt_coefficient_mu    5.879
_exptl_absorpt_correction_T_max  0.4175
_exptl_absorpt_correction_T_min  0.1264
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.769
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2696
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.433
_refine_diff_density_min         -2.247
_refine_diff_density_rms         0.202
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5909
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.979
_refine_ls_R_factor_all          0.0596
_refine_ls_R_factor_gt           0.0490
_refine_ls_shift/su_max          2.520
_refine_ls_shift/su_mean         0.184
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0859P)^2^+45.0358P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1431
_refine_ls_wR_factor_ref         0.1509
_reflns_number_gt                4831
_reflns_number_total             5909
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020178h_2.cif
_cod_data_source_block           complex2b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to the built-in table from CIF Core
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_database_code               4318396