Crystal structure of 2,5-bis(2-benzimidazolyl)hydroquinone dimethylformamide disolvate, C~20~H~14~N~4~O~2~ · 2C~3~H~7~NO
Weber, Edwin; Klomfaß, Detlef; Csöregh, Ingeborg; Zeitschrift für Kristallographie - New Crystal Structures 222 (2007) 299–300; doi:

data_8102159
_publ_section_title
;
Crystal structure of 2,5-bis(2-benzimidazolyl)hydroquinone dimethylformamide 
disolvate, C~20~H~14~N~4~O~2~ &#x00B7; 2C~3~H~7~NO
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              299
_journal_page_last               300
_journal_volume                  222
_journal_year                    2007
_chemical_formula_moiety         'C20 H14 N4 O2, 2(C3 H7 N O)'
_chemical_formula_structural     'C20H14N4O2 &#x00B7; 2C3H7NO'
_chemical_formula_sum            'C26 H28 N6 O4'
_chemical_formula_weight         488.54
_chemical_name_common
' 2,5-Bis(2-benzimidazolyl)hydroquinone dimethylformamide 1:2 complex'
_chemical_name_systematic
' 2,5-bis(2-benzimidazolyl)hydroquinone dimethylformamide disolvate'
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.179(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   5.9839(2)
_cell_length_b                   12.0726(4)
_cell_length_c                   16.6654(4)
_cell_measurement_reflns_used    75
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      41
_cell_measurement_theta_min      25
_cell_volume                     1203.92(6)
_computing_cell_refinement
' DIF4 (Stoe & Cie, Darmstadt, Germany, Version 6.2, 1988)'
_computing_data_collection
' DIF4 (Stoe & Cie, Darmstadt, Germany, Version 6.2, 1988)'
_computing_data_reduction
' REDU4 (Stoe & Cie, Darmstadt, Germany, Version 6.2, 1988)'
_computing_molecular_graphics
;
SHELXTL/XP, Version 4.2 for MS-DOS. (Sheldrick, G. M. 1990,  
Siemens Analytical X-ray Instruments Inc., Madison, Wisconsin, 
USA).
;
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement
;
SHELXL-97 (Sheldrick, G. M. 1997, University of G\"ottingen,
Germany).
;
_computing_structure_solution
;
SHELXS (Sheldrick, G. M. 1984, University of G\"ottingen,
Germany). 
;
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.684
_diffrn_measured_fraction_theta_max 0.684
_diffrn_measurement_device_type  'Siemens STOE/AED2'
_diffrn_measurement_method       omega/2Theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1304
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1392
_diffrn_reflns_theta_full        64.79
_diffrn_reflns_theta_max         64.79
_diffrn_reflns_theta_min         7.81
_diffrn_standards_decay_%        'about 2'
_diffrn_standards_interval_time  3600
_diffrn_standards_number         4
_exptl_absorpt_coefficient_mu    0.766
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.348
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             516
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.098
_refine_diff_density_min         -0.169
_refine_diff_density_rms         0.023
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.502
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     165
_refine_ls_number_reflns         1392
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.502
_refine_ls_R_factor_all          0.0375
_refine_ls_R_factor_gt           0.0339
_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^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0776
_reflns_number_gt                1153
_reflns_number_total             1392
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            1267-2054.cff
_cod_data_source_block           BBHC
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1555 2011-01-17 13:19:09Z saulius 
;
_cod_original_sg_symbol_Hall     '-P 2 y n'
_cod_original_sg_symbol_H-M      P12(1)/n1
_cod_database_code               8102159