Tetrazolyl and tetrazolylidene complexes of gold: a synthetic and structural study
Gabrielli, William F.; Nogai, Stefan D.; McKenzie, Jean M.; Cronje, Stephanie; Raubenheimer, Helgard G.; New Journal of Chemistry 33 (2009) 2208–; doi:10.1039/b907022b

data_7051724
_publ_section_title
;
 Tetrazolyl and tetrazolylidene complexes of gold: a synthetic and
 structural study
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2208
_journal_paper_doi               10.1039/b907022b
_journal_volume                  33
_journal_year                    2009
_chemical_formula_sum            'C29 H27 Au F3 N4 O3 P S'
_chemical_formula_weight         796.54
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 112.286(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.829(2)
_cell_length_b                   12.0611(12)
_cell_length_c                   23.755(2)
_cell_measurement_reflns_used    6582
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.277
_cell_measurement_theta_min      2.306
_cell_volume                     6052.2(10)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        SAINT
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       \w
_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  0.0454
_diffrn_reflns_av_sigmaI/netI    0.0554
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            31715
_diffrn_reflns_theta_full        25.34
_diffrn_reflns_theta_max         25.34
_diffrn_reflns_theta_min         0.96
_exptl_absorpt_coefficient_mu    5.039
_exptl_absorpt_correction_T_max  0.6327
_exptl_absorpt_correction_T_min  0.3825
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS, Blessing, Acta Cryst. A51 (1995) 33-38'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.748
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3120
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.542
_refine_diff_density_min         -4.652
_refine_diff_density_rms         0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         11034
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.1445
_refine_ls_R_factor_gt           0.1114
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1046P)^2^+276.2091P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2580
_refine_ls_wR_factor_ref         0.2840
_reflns_number_gt                8094
_reflns_number_total             11034
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b907022b.txt
_cod_data_source_block           compound_5
_cod_original_cell_volume        6052.3(10)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               7051724