Oxidation of gold(i) pyrazolates by aqua regia. X-Ray crystal structures of the first examples of trinuclear AuIII3 and AuIAuIII2 pyrazolato complexes
Yang, Guang; Raptis, Raphael G.; Journal of the Chemical Society, Dalton Transactions  (2002) 3936–; doi:10.1039/b207600d

data_7012126
_publ_section_title
;
 Oxidation of gold(i) pyrazolates by aqua regia. X-Ray crystal
 structures of the first examples of trinuclear AuIII3 and AuIAuIII2
 pyrazolato complexes
;
_journal_issue                   21
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3936
_journal_paper_doi               10.1039/b207600d
_journal_year                    2002
_chemical_formula_sum            'C15 H21 Au3 Cl4 N6'
_chemical_formula_weight         1018.08
_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                73.88(3)
_cell_angle_beta                 86.39(3)
_cell_angle_gamma                85.21(3)
_cell_formula_units_Z            2
_cell_length_a                   7.6249(15)
_cell_length_b                   12.505(3)
_cell_length_c                   13.495(3)
_cell_measurement_temperature    298(2)
_cell_volume                     1230.8(5)
_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  'BRUKER SHELXTL-NT V5.1'
_computing_structure_solution    'BRUKER SHELXTL-NT V5.1'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0458
_diffrn_reflns_av_sigmaI/netI    0.0506
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6314
_diffrn_reflns_theta_full        23.31
_diffrn_reflns_theta_max         23.31
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    18.283
_exptl_absorpt_correction_T_max  0.398
_exptl_absorpt_correction_T_min  0.173
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    2.747
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       priam
_exptl_crystal_F_000             916
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.397
_refine_diff_density_min         -1.159
_refine_diff_density_rms         0.209
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     259
_refine_ls_number_reflns         3544
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.0561
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0714P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0993
_refine_ls_wR_factor_ref         0.1140
_reflns_number_gt                2670
_reflns_number_total             3544
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b207600d.txt
_cod_data_source_block           Au(I)Au(III)2Cl4(dmpz)3
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1230.8(4)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7012126