Conformational aspects of polymorphs and phases of 2-propyl-1<i>H</i>-benzimidazole
Zuñiga, Fco. Javier; Cruz-Cabeza, Aurora J.; Aretxabaleta, Xabier M.; de la Pinta, Noelia; Breczewski, Tomasz; Quesada-Moreno, María Mar; Avilés-Moreno, Juan Ramón; López-González, Juan Jesús; Claramunt, Rosa M.; Elguero, Jose; IUCrJ 5 (2018) –; doi:10.1107/S2052252518011685

data_1549949
_publ_section_title
;
 Conformational aspects of polymorphs and phases of
 2-propyl-1<i>H</i>-benzimidazole
;
_journal_coeditor_code           LQ5016SUP1
_journal_issue                   6
_journal_name_full               IUCrJ
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2052252518011685
_journal_volume                  5
_journal_year                    2018
_chemical_formula_analytical     'C10 H12 N2'
_chemical_formula_moiety         'C10 H12 N2'
_chemical_formula_structural     'C10 H12 N2'
_chemical_formula_sum            'C10 H12 N2'
_chemical_formula_weight         160.2
_chemical_melting_point          431.6
_chemical_name_common            '2-propyl-1H-benzimidazole '
_space_group_IT_number           33
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      33
_symmetry_space_group_name_Hall  'P 2c -2n'
_symmetry_space_group_name_H-M   'P n a 21'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   8.6825(8)
_cell_length_b                   42.095(6)
_cell_length_c                   9.7523(9)
_cell_measurement_reflns_used    37102
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      74.0430
_cell_measurement_theta_min      4.6730
_cell_volume                     3564.4(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
;
_computing_molecular_graphics
;
Diamond 3.2, Crystal Impact GbR, Bonn, Germany
Ortep. (Farrugia, J. L. J. Appl. Cryst. (2012). 45, 849-854)
;
_computing_structure_refinement
;
JANA2006 (Petricek et al., 2006). 
;
_computing_structure_solution
;
SIR97 (Altomare et al, 1997). 
;
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector_area_resol_mean 5.2012
_diffrn_measured_fraction_theta_full 0.9994
_diffrn_measured_fraction_theta_max 0.9792
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      -0.0169195000
_diffrn_orient_matrix_UB_12      -0.0255096000
_diffrn_orient_matrix_UB_13      0.0359748000
_diffrn_orient_matrix_UB_21      0.0600741000
_diffrn_orient_matrix_UB_22      0.1611801000
_diffrn_orient_matrix_UB_23      0.0063633000
_diffrn_orient_matrix_UB_31      -0.1450046000
_diffrn_orient_matrix_UB_32      0.0697497000
_diffrn_orient_matrix_UB_33      -0.0015497000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0414
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       52
_diffrn_reflns_limit_l_min       -52
_diffrn_reflns_number            65861
_diffrn_reflns_theta_full        66.9682
_diffrn_reflns_theta_max         74.0611
_diffrn_reflns_theta_min         4.1969
_exptl_absorpt_coefficient_mu    0.562
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.57453
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.24 (release 03-12-2012 CrysAlis171 .NET)
(compiled Dec  3 2012,18:21:49)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.1943
_exptl_crystal_description       plate
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.30
_refine_ls_abs_structure_details
'  3130 of Friedel pairs used in the refinement'
_refine_ls_extinction_coef       1500(600)
_refine_ls_extinction_method
'B-C type 1 Gaussian isotropic (Becker & Coppens, 1974)'
_refine_ls_goodness_of_fit_gt    3.57
_refine_ls_goodness_of_fit_ref   3.53
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    1
_refine_ls_number_parameters     433
_refine_ls_number_reflns         6961
_refine_ls_number_restraints     24
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0405
_refine_ls_shift/su_max          0.0403
_refine_ls_shift/su_mean         0.0037
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     w=1/(\s^2^(F)+0.0001F^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0642
_refine_ls_wR_factor_ref         0.0645
_reflns_number_gt                6767
_reflns_number_total             6961
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            lq5016.cif
_cod_data_source_block           IILT
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/IUCr/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        3564.3(7)
_cod_database_code               1549949