Oxidative Rearrangement in Gold Organometallics
Overton, Atiya T.; López-de-Luzuriaga, José M.; Olmos, M. Elena; Mohamed, Ahmed A.; Organometallics 31 (2012) 3460–; doi:10.1021/om3001422

data_4076605
_publ_section_title
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 Oxidative Rearrangement in Gold Organometallics
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              3460
_journal_paper_doi               10.1021/om3001422
_journal_volume                  31
_journal_year                    2012
_chemical_formula_sum            'C16 H6 Au Cl10 F6 N2 P'
_chemical_formula_weight         922.62
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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            8
_cell_length_a                   14.824(9)
_cell_length_b                   12.977(8)
_cell_length_c                   27.363(16)
_cell_measurement_temperature    110(2)
_cell_volume                     5264(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.2318
_diffrn_reflns_av_sigmaI/netI    0.1231
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            49667
_diffrn_reflns_theta_full        26.02
_diffrn_reflns_theta_max         26.02
_diffrn_reflns_theta_min         5.13
_exptl_absorpt_coefficient_mu    6.721
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.328
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             3471
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.930
_refine_diff_density_min         -2.505
_refine_diff_density_rms         0.248
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     267
_refine_ls_number_reflns         5138
_refine_ls_number_restraints     46
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1509
_refine_ls_R_factor_gt           0.0853
_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^)+(0.0019P)^2^+206.6666P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1516
_refine_ls_wR_factor_ref         0.1749
_reflns_number_gt                2991
_reflns_number_total             5138
_reflns_threshold_expression     >2\s(I)
_cod_duplicate_entry             4078263
_cod_data_source_file            om3001422_si_001.cif
_cod_data_source_block           cl
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' tag value 'Orthorhmbic' was replaced with
'orthorhombic' value as specified in the replacement file
'/home/robertas/cod-tools/perl-scripts/inputs/replacement_values.lst'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      Pbca
_cod_database_code               4076605