Crystal structure of 2,2'-(1,2-ethanediyl)bis(1H-benzimidazolium) bis(dihydrogen benzene-1,3,5-tricarboxylate), [C16H16N4][C9H5O6]2
Luan Jiang; Zeitschrift für Kristallographie - New Crystal Structures 225 (2010) 799–; doi:

data_8102880
_publ_contact_author
;
Prof. Luan JiANG
Department of Chemistry and Chemical Engineering, 
Baoji University of Arts and Sciences,
Baoji, Shaanxi  721013
People's Republic of China
;
_publ_section_title
;
 Crystal structure of 2,2'-(1,2-ethanediyl)bis(1H-benzimidazolium)
 bis(dihydrogen benzene-1,3,5-tricarboxylate), [C16H16N4][C9H5O6]2
;
_journal_issue                   4
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              799
_journal_volume                  225
_journal_year                    2010
_chemical_formula_sum            'C17 H13 N2 O6'
_chemical_formula_weight         341.29
_chemical_name_systematic
;
2,2'-(1,2-ethanediyl)bis(1H-benzimidazole) 
benzene-1,3,5-tricarboxylic acid,  C~34~H~26~N~4~O~12~
;
_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
_audit_update_record
;
2010-07-08 # Formatted by publCIF
;
_cell_angle_alpha                88.845(2)
_cell_angle_beta                 83.489(2)
_cell_angle_gamma                75.277(2)
_cell_formula_units_Z            2
_cell_length_a                   6.8562(14)
_cell_length_b                   8.4757(17)
_cell_length_c                   13.062(3)
_cell_measurement_temperature    293(2)
_cell_volume                     729.4(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.887
_diffrn_measurement_method       contsr
_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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0430
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            4406
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         28.26
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    0.120
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.554
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             354
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.362
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.56(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.025
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0510
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0833P)^2^+0.3859P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1442
_refine_ls_wR_factor_ref         0.1512
_reflns_number_gt                2694
_reflns_number_total             3208
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-3252.cff
_cod_data_source_block           11
_cod_original_cell_volume        729.3(3)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               8102880