Molecular bricklaying II. : Anion and chain length effects in bisbenzimidazolonium salts
Verdan, Simon; Melich, Xavier; Bernardinelli, Gérald; Williams, Alan F.; CrystEngComm 11 (2009) 1416–; doi:10.1039/b820737b

data_7200719
_publ_section_title
;
 Molecular bricklaying II. : Anion and chain length effects in
 bisbenzimidazolonium salts
;
_journal_issue                   7
_journal_name_full               CrystEngComm
_journal_page_first              1416
_journal_paper_doi               10.1039/b820737b
_journal_volume                  11
_journal_year                    2009
_chemical_formula_moiety         'C16 H16 N4, 2(C2 Au N2)'
_chemical_formula_sum            'C20 H16 Au2 N8'
_chemical_formula_weight         762.4
_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'
_cell_angle_alpha                90.00000
_cell_angle_beta                 91.980(6)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            2
_cell_length_a                   5.3122(2)
_cell_length_b                   8.5766(5)
_cell_length_c                   23.1952(11)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    200
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      4.5
_cell_volume                     1056.16(9)
_computing_cell_refinement       'CELL (Stoe & Cie, 1999)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 1999)'
_computing_data_reduction        'XRED (Stoe & Cie, 1999)'
_computing_molecular_graphics    xtal_gx3
_computing_publication_material  xtal_CIFIO
_computing_structure_refinement  xtal_CRYLSQ
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 6
_diffrn_measured_fraction_theta_full 1.
_diffrn_measured_fraction_theta_max 1.
_diffrn_measurement_device_type  'Stoe Ipds'
_diffrn_measurement_method       \f
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .04
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            11177
_diffrn_reflns_theta_full        28.
_diffrn_reflns_theta_max         28.
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    13.90
_exptl_absorpt_correction_T_max  .4422
_exptl_absorpt_correction_T_min  .1510
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.397
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             700
_exptl_crystal_size_max          .155
_exptl_crystal_size_mid          .111
_exptl_crystal_size_min          .062
_refine_diff_density_max         .085
_refine_diff_density_min         -5.279
_refine_ls_abs_structure_details none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.44(2)
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     142
_refine_ls_number_reflns         2074
_refine_ls_R_factor_gt           .030
_refine_ls_shift/su_max          .003
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     \w=1/[\s^2^(Fo)+0.0001(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .030
_reflns_number_gt                2104
_reflns_number_total             2527
_reflns_threshold_expression     'refl observed if Fo > 3.99 \s(Fo)'
_cod_data_source_file            b820737b.txt
_cod_data_source_block           VSIM
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not_measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7200719