Experimental and theoretical evidence of the first Au(i)...Bi(iii) interaction.
Fernández, Eduardo J; Laguna, Antonio; López-de-Luzuriaga, José M; Monge, Miguel; Nema, Mihai; Olmos, M Elena; Pérez, Javier; Silvestru, Cristian; Chemical communications (Cambridge, England)  (2007) 571–573; doi:10.1039/b613365g

data_7101683
_publ_section_title
;
 Experimental and theoretical evidence of the first Au(i)...Bi(iii)
 interaction.
;
_journal_issue                   6
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              571
_journal_page_last               573
_journal_paper_doi               10.1039/b613365g
_journal_year                    2007
_chemical_formula_sum            'C30.5 H25 Au Bi Cl F10 N2'
_chemical_formula_weight         1050.92
_chemical_name_common            'Compound X'
_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_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.3
_audit_creation_date             2006-05-17T09:55:19-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   15.6334(2)
_cell_length_b                   18.3691(3)
_cell_length_c                   23.6070(3)
_cell_measurement_reflns_used    8787
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      27.88
_cell_measurement_theta_min      5.14
_cell_volume                     6779.26(16)
_computing_cell_refinement       'Denzo and scalepack (Otwinowski and Mminor, 1'
_computing_data_collection       'Nonius Kappa CCD'
_computing_data_reduction        'Denzo and scalepack (Otwinowski and Mminor, 1'
_computing_molecular_graphics    'ORTEP-III for Windows'
_computing_publication_material  shelxl-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      223(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius Kappa CCD'
_diffrn_measurement_method       '\w- and \f-scans'
_diffrn_orient_matrix_type       'by Nonius Collect from scalepack cell'
_diffrn_orient_matrix_UB_11      -0.0093647
_diffrn_orient_matrix_UB_12      -0.0284054
_diffrn_orient_matrix_UB_13      0.0356006
_diffrn_orient_matrix_UB_21      0.0563493
_diffrn_orient_matrix_UB_22      0.017297
_diffrn_orient_matrix_UB_23      0.0148567
_diffrn_orient_matrix_UB_31      -0.0287864
_diffrn_orient_matrix_UB_32      0.0430996
_diffrn_orient_matrix_UB_33      0.0175006
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1061
_diffrn_reflns_av_unetI/netI     0.0651
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            63036
_diffrn_reflns_theta_full        27.88
_diffrn_reflns_theta_max         27.88
_diffrn_reflns_theta_min         0.21
_exptl_absorpt_coefficient_mu    9.665
_exptl_absorpt_correction_T_max  0.26102
_exptl_absorpt_correction_T_min  0.17443
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   Scalepack
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.059
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'rectangular prism'
_exptl_crystal_F_000             3928
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.323
_refine_diff_density_min         -0.788
_refine_diff_density_rms         0.181
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     428
_refine_ls_number_reflns         8036
_refine_ls_number_restraints     157
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.1023
_refine_ls_R_factor_gt           0.0477
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0391P)^2^+45.8245P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.1097
_reflns_number_gt                4982
_reflns_number_total             8036
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b613365g.txt
_cod_data_source_block           javi8
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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_sg_symbol_H-M      Pbca
_cod_original_formula_sum        'C30.50 H25 Au Bi Cl F10 N2'
_cod_database_code               7101683