Supramolecular Assembly of Trimeric Gold(I) Pyrazolates through Aurophilic Attractions
Guang Yang; Raphael G. Raptis; Inorganic Chemistry 42 (2003) 261–263; doi:10.1021/ic026051+

data_4327449
_publ_section_title
;
 Supramolecular Assembly of Trimeric Gold(I) Pyrazolates through
 Aurophilic Attractions
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              261
_journal_page_last               263
_journal_paper_doi               10.1021/ic026051+
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C188 H250 Au45 Cl2 N90 O3'
_chemical_formula_weight         12753.17
_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                115.722(3)
_cell_angle_beta                 93.680(3)
_cell_angle_gamma                95.332(3)
_cell_formula_units_Z            2
_cell_length_a                   14.913(2)
_cell_length_b                   30.853(5)
_cell_length_c                   31.336(5)
_cell_measurement_temperature    298(2)
_cell_volume                     12845(3)
_computing_cell_refinement       'BRUKER SMART-NT V5.0'
_computing_data_collection       'BRUKER SMART-NT V5.0'
_computing_data_reduction        'BRUKER SAINT-NT V5/6.0'
_computing_molecular_graphics    'BRUKER SHELXTL-NT V5.1'
_computing_publication_material  'BRUKER SHELXTL-NT V5.1'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.928
_diffrn_measurement_device_type  'Bruker AXS SMART CCD area detector'
_diffrn_measurement_method       'phi and 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  0.0512
_diffrn_reflns_av_sigmaI/netI    0.0867
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            65628
_diffrn_reflns_theta_full        23.30
_diffrn_reflns_theta_max         23.30
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    25.659
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    3.297
_exptl_crystal_description       polyhedron
_exptl_crystal_F_000             11242
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.764
_refine_diff_density_min         -3.790
_refine_diff_density_rms         0.264
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     1996
_refine_ls_number_reflns         34430
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1021
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.091
_refine_ls_shift/su_mean         0.016
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0671P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1300
_refine_ls_wR_factor_ref         0.1444
_reflns_number_gt                21205
_reflns_number_total             34430
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0260512B_s1_2.cif
_cod_data_source_block           '[Au(mu-4-Me-pz)]3'
_cod_original_cell_volume        12846(4)
_cod_database_code               4327449