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_7200718
_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, O4 S, 5(H2 O)'
_chemical_formula_sum            'C16 H26 N4 O9 S'
_chemical_formula_weight         450.5
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
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_audit_creation_date             2004-02-24
_audit_creation_method           from_xtal_archive_file_using_CIFIO
_audit_update_record             2009-01-16
_cell_angle_alpha                91.974(9)
_cell_angle_beta                 98.439(9)
_cell_angle_gamma                106.408(8)
_cell_formula_units_Z            2
_cell_length_a                   7.2622(5)
_cell_length_b                   8.5933(6)
_cell_length_c                   17.3746(13)
_cell_measurement_reflns_used    7459
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.7
_cell_measurement_theta_min      2.85
_cell_volume                     1025.57(14)
_computing_cell_refinement       'CELL (Stoe & Cie, 1999)'
_computing_data_collection       'EXPOSE (Stoe & Cie, 1999)'
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_computing_publication_material  xtal_CIFIO
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_computing_structure_solution    SIR97
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_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Stoe Ipds'
_diffrn_measurement_method       \f
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .053
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
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_diffrn_reflns_theta_full        27.7
_diffrn_reflns_theta_max         27.7
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    .215
_exptl_absorpt_correction_T_max  .9861
_exptl_absorpt_correction_T_min  .9496
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'XRED; Stoe & Cie, 1999'
_exptl_crystal_colour            colorless
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
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_exptl_crystal_size_max          .21
_exptl_crystal_size_mid          .174
_exptl_crystal_size_min          .065
_refine_diff_density_max         .681
_refine_diff_density_min         -.788
_refine_ls_abs_structure_details none
_refine_ls_extinction_coef       .00000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.33(2)
_refine_ls_hydrogen_treatment    mixed
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_refine_ls_number_reflns         2529
_refine_ls_R_factor_gt           .038
_refine_ls_shift/su_max          .007
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     \w=1/[\s^2^(Fo)+0.0003(Fo^2^)]
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .038
_reflns_number_gt                2418
_reflns_number_total             4598
_reflns_threshold_expression     'refl observed if Fo > 3.99 \s(Fo)'
_cod_data_source_file            b820737b.txt
_cod_data_source_block           STAG
_cod_depositor_comments
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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 
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_cod_database_code               7200718