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_4318397
_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            'C43.75 H52 Au2 N7 O7.75 P2 S2'
_chemical_formula_weight         1319.92
_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                60.664(7)
_cell_angle_beta                 65.330(7)
_cell_angle_gamma                69.976(7)
_cell_formula_units_Z            2
_cell_length_a                   14.262(2)
_cell_length_b                   14.7991(18)
_cell_length_c                   15.027(3)
_cell_measurement_temperature    200(2)
_cell_volume                     2474.2(7)
_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      200(2)
_diffrn_measured_fraction_theta_full 0.819
_diffrn_measured_fraction_theta_max 0.819
_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  0.073
_diffrn_reflns_av_sigmaI/netI    0.2436
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            11465
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         2.61
_exptl_absorpt_coefficient_mu    6.128
_exptl_absorpt_correction_T_max  0.8619
_exptl_absorpt_correction_T_min  0.4600
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.772
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1291
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.936
_refine_diff_density_min         -1.741
_refine_diff_density_rms         0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.912
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     456
_refine_ls_number_reflns         9378
_refine_ls_number_restraints     24
_refine_ls_restrained_S_all      0.913
_refine_ls_R_factor_all          0.1922
_refine_ls_R_factor_gt           0.0753
_refine_ls_shift/su_max          0.175
_refine_ls_shift/su_mean         0.009
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0626P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1415
_refine_ls_wR_factor_ref         0.1748
_reflns_number_gt                4139
_reflns_number_total             9378
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic020178h_3.cif
_cod_data_source_block           complex2c
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_original_cell_volume        2474.1(7)
_cod_database_code               4318397