(1,3-Dimethylimidazolinylidene)(1-methylimidazolinylidene)gold(I) Trifluoromethanesulfonate
Kruger, G. J.; Olivier, P. J.; Lindeque, L.; Raubenheimer, H. G.; Acta Crystallographica Section C 51 (1995) 1814–1816; doi:10.1107/S0108270195003167

data_2003850
_publ_section_title
;
 (1,3-Dimethylimidazolinylidene)(1-methylimidazolinylidene)gold(I)
 Trifluoromethanesulfonate
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1814
_journal_page_last               1816
_journal_paper_doi               10.1107/S0108270195003167
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C9 H14 Au N4 +, C F3 O3 S -'
_chemical_formula_structural     Au[CN(CH3)CHCHN(CH3)][CN(H)CHCHN(CH3)].CF3SO3
_chemical_formula_sum            'C10 H14 Au F3 N4 O3 S'
_chemical_formula_weight         524.3
_chemical_melting_point          188.2(7)
_chemical_name_systematic
;
 1-Methylimidazolinylidene(1,3-dimethylimidazolinylidene)
 gold(I) trifluoromethanesufonate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_cell_angle_alpha                90.
_cell_angle_beta                 96.86(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   6.799(2)
_cell_length_b                   10.400(2)
_cell_length_c                   22.909(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      30
_cell_measurement_theta_min      2
_cell_volume                     1608.3(7)
_computing_data_collection       'Enraf-Nonius CAD-4F software'
_computing_data_reduction
'Xtal3.0 ADDREF SORTRF (Hall & Stewart, 1990)'
_computing_molecular_graphics
'ORTEP (Johnson, 1965) in Xtal3.0 (Hall & Stewart, 1990)'
_computing_publication_material  'Xtal3.0 BONDLA CIFIO (Hall & Stewart, 1990)'
_computing_structure_refinement  'Xtal3.0 CRYLSQ (Hall & Stewart, 1990)'
_computing_structure_solution    'Xtal3.0 FOURR (Hall & Stewart, 1990)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf Nonius CAD-4F'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         xray_tube
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.70930
_diffrn_reflns_av_R_equivalents  .088
_diffrn_reflns_av_sigmaI/netI    .119
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -1
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            3516
_diffrn_reflns_theta_max         25.23
_diffrn_reflns_theta_min         2.15
_diffrn_standards_decay_%        13.3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    9.86
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.880
_exptl_absorpt_correction_type
'empirical via \y scans (North, Phillips & Mathews, 1983)'
_exptl_absorpt_process_details   'empirical (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.165
_exptl_crystal_description       needle
_exptl_crystal_F_000             991.69
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         '1.867 e \%A^-3^ (0.76\%A from Au)'
_refine_diff_density_min         -1.715
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.082
_refine_ls_goodness_of_fit_obs   2.045
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     164
_refine_ls_number_reflns         2088
_refine_ls_number_restraints     7
_refine_ls_R_factor_all          .145
_refine_ls_R_factor_obs          .057
_refine_ls_shift/esd_max         .073
_refine_ls_shift/esd_mean        .004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         .049
_refine_ls_wR_factor_obs         .04
_reflns_number_observed          2088
_reflns_number_total             2909
_reflns_observed_criterion       refl_observed_if_F_>_2_\s(F)
_cod_data_source_file            ab1233.cif
_cod_data_source_block           LL01
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '187.5-188.8' was changed to
'188.2(7)' - the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1608.3(6)
_cod_original_sg_symbol_Hall     -P_2yn
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2003850