Liquid crystals of gold(I) N-heterocyclic carbene complexes
Huang, Roy T. W.; Wang, W. C.; Yang, R. Y.; Lu, J. T.; Lin, Ivan J. B.; Dalton Transactions  (2009) 7121–; doi:10.1039/b907171g

data_7001953
_publ_section_title
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 Liquid crystals of gold(I) N-heterocyclic carbene complexes
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_journal_issue                   35
_journal_name_full               'Dalton Transactions'
_journal_page_first              7121
_journal_paper_doi               10.1039/b907171g
_journal_year                    2009
_chemical_formula_sum            'C60 H116 Au N5 O3'
_chemical_formula_weight         1152.54
_chemical_name_common            ((Au(C18)2-imy)(C18-im))(MO3)
_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                99.310(4)
_cell_angle_beta                 90.394(5)
_cell_angle_gamma                98.390(4)
_cell_formula_units_Z            2
_cell_length_a                   10.1515(15)
_cell_length_b                   10.3189(15)
_cell_length_c                   31.290(5)
_cell_measurement_reflns_used    5631
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.44
_cell_measurement_theta_min      2.23
_cell_volume                     3198.3(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  '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  0.0715
_diffrn_reflns_av_sigmaI/netI    0.0785
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            38752
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         1.98
_exptl_absorpt_coefficient_mu    2.342
_exptl_absorpt_correction_T_max  0.98259
_exptl_absorpt_correction_T_min  0.96202
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.197
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       char
_exptl_crystal_F_000             1228
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         3.916
_refine_diff_density_min         -2.918
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.096
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     625
_refine_ls_number_reflns         11924
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.096
_refine_ls_R_factor_all          0.0832
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.025
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0952P)^2^+5.2912P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1669
_refine_ls_wR_factor_ref         0.1782
_reflns_number_gt                9647
_reflns_number_total             11924
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b907171g.txt
_cod_data_source_block           .[(Au(C18)2-imy)(C18-im)][MO3]
_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 
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_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7001953