Au(i)-benzimidazole/imidazole complexes. Liquid crystals and nanomaterials
Hsu, S. J.; Hsu, K. M.; Leong, Max K.; Lin, Ivan J. B.; Dalton Transactions  (2008) 1924–1931; doi:10.1039/b717787a

data_7003642
_publ_section_title
;
 Au(i)-benzimidazole/imidazole complexes. Liquid crystals and
 nanomaterials
;
_journal_issue                   14
_journal_name_full               'Dalton Transactions'
_journal_page_first              1924
_journal_page_last               1931
_journal_paper_doi               10.1039/b717787a
_journal_year                    2008
_chemical_formula_sum            'C34 H68 Au N5 O5'
_chemical_formula_weight         823.90
_chemical_name_common            (Au(C14-Im)2)(NO3)
_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                92.838(2)
_cell_angle_beta                 92.054(2)
_cell_angle_gamma                101.360(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2729(11)
_cell_length_b                   9.1630(12)
_cell_length_c                   25.254(3)
_cell_measurement_temperature    100(2)
_cell_volume                     1872.5(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0573
_diffrn_reflns_av_sigmaI/netI    0.0555
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            22107
_diffrn_reflns_theta_full        28.38
_diffrn_reflns_theta_max         28.38
_diffrn_reflns_theta_min         0.81
_exptl_absorpt_coefficient_mu    3.973
_exptl_absorpt_correction_T_max  0.97698
_exptl_absorpt_correction_T_min  0.69375
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.461
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             852
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         8.494
_refine_diff_density_min         -4.955
_refine_diff_density_rms         0.257
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         9258
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0529
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0783P)^2^+2.9927P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1231
_refine_ls_wR_factor_ref         0.1293
_reflns_number_gt                8225
_reflns_number_total             9258
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b717787a.txt
_cod_data_source_block           jn23m
_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_sg_symbol_H-M      P-1
_cod_database_code               7003642