Bis(benzimidazol-2-ylmethyl)amine‒ethanol‒water (2/1/2)
Meng, Xiang-Gao; Mei, Fu-Sheng; Liao, Zhan-Ru; Acta Crystallographica Section E 62 (2006) o3989–o3991; doi:10.1107/S1600536806032296

data_2210324
_publ_section_title
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 Bis(benzimidazol-2-ylmethyl)amine--ethanol--water (2/1/2)
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_journal_coeditor_code           LH2150
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o3989
_journal_page_last               o3991
_journal_paper_doi               10.1107/S1600536806032296
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '2C16 H15 N5, C2 H6 O, 2H2 O'
_chemical_formula_moiety         '2C16 H15 N5, C2 H6 O, 2H2 O'
_chemical_formula_sum            'C34 H40 N10 O3'
_chemical_formula_weight         636.76
_chemical_name_systematic
;
Bis(benzimidazol-2-yl-methyl)amine--ethanol--water (2/2/1)
;
_space_group_IT_number           2
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                92.724(2)
_cell_angle_beta                 104.845(2)
_cell_angle_gamma                90.376(2)
_cell_formula_units_Z            2
_cell_length_a                   8.6345(8)
_cell_length_b                   14.0418(13)
_cell_length_c                   14.2810(13)
_cell_measurement_reflns_used    3450
_cell_measurement_temperature    292(2)
_cell_measurement_theta_max      21.15
_cell_measurement_theta_min      2.44
_cell_volume                     1671.5(3)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2001)'
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      292(2)
_diffrn_measured_fraction_theta_full 0.984
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_diffrn_radiation_monochromator  graphite
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_diffrn_radiation_type           'Mo k\a'
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_diffrn_reflns_theta_max         27.00
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_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.265
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
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'calc w=1/[\s^2^(Fo^2^)+(0.0783P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_values 1715 2011-07-08 13:25:40Z adriana 
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_cod_database_code               2210324
_cod_database_fobs_code          2210324