Terephthalic acid–2,2'-dimethyl-1,1'-(butane-1,4-diyl)dibenzimidazole (2/3)
Jiang, Hui; Dong, Xian-Wu; Acta Crystallographica Section E 64 (2008) o838–; doi:10.1107/S1600536808009665

data_2218086
_publ_section_title
;
 Terephthalic acid--2,2'-dimethyl-1,1'-(butane-1,4-diyl)dibenzimidazole
 (2/3)
;
_journal_coeditor_code           CS2066
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o838
_journal_paper_doi               10.1107/S1600536808009665
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '2C8 H6 O4 , 3C20 H22 N4'
_chemical_formula_moiety         '2C8 H6 O4 , 3C20 H22 N4'
_chemical_formula_sum            'C76 H78 N12 O8'
_chemical_formula_weight         1286.88
_chemical_name_systematic
;
Terephthalic acid--2,2'-dimethyl-1,1'-(butane-1,4-diyl)dibenzimidazole (2/3)
;
_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           SHELXL97
_cell_angle_alpha                87.17(2)
_cell_angle_beta                 87.768(16)
_cell_angle_gamma                89.33(2)
_cell_formula_units_Z            1
_cell_length_a                   9.225(5)
_cell_length_b                   12.298(8)
_cell_length_c                   14.883(7)
_cell_measurement_reflns_used    7573
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1685.0(16)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'PROCESS-AUTO (Rigaku, 1998)'
_computing_molecular_graphics    'SHELXTL-Plus (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.0
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotation-anode tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0821
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16449
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.084
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.268
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             682
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.233
_refine_diff_density_min         -0.213
_refine_ls_extinction_coef       0.0101(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     437
_refine_ls_number_reflns         7573
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.010
_refine_ls_R_factor_all          0.1536
_refine_ls_R_factor_gt           0.0706
_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^)+(0.0674P)^2^+0.1144P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1356
_refine_ls_wR_factor_ref         0.1631
_reflns_number_gt                3739
_reflns_number_total             7573
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cs2066.cif
_cod_data_source_block           I
_cod_database_code               2218086
_cod_database_fobs_code          2218086