Pressure-induced preference for solvation of 5,6-dimethylbenzimidazole
Zielinski, Witold; Katrusiak, Andrzej; CrystEngComm 18 (2016) 3211–; doi:10.1039/C6CE00419A

data_7224787
_publ_section_title
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 Pressure-induced preference for solvation of 5,6-dimethylbenzimidazole
;
_journal_issue                   18
_journal_name_full               CrystEngComm
_journal_page_first              3211
_journal_paper_doi               10.1039/C6CE00419A
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C2 H6 O, C9 H10 N2'
_chemical_formula_sum            'C11 H16 N2 O'
_chemical_formula_weight         192.26
_chemical_name_common            '5,6-dimethylbenzimidazole ethanol solvate'
_chemical_name_systematic        '5,6-dimethylbenzimidazole ethanol solvate'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_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
_audit_creation_date             2016-03-29
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2016-03-29 deposited with the CCDC.
2016-04-01 downloaded from the CCDC.
;
_cell_angle_alpha                66.75(2)
_cell_angle_beta                 81.96(2)
_cell_angle_gamma                71.38(2)
_cell_formula_units_Z            2
_cell_length_a                   7.0242(16)
_cell_length_b                   8.496(2)
_cell_length_c                   9.475(2)
_cell_measurement_reflns_used    1048
_cell_measurement_temperature    296
_cell_measurement_theta_max      29.1569
_cell_measurement_theta_min      2.7854
_cell_volume                     492.3(2)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 0.272
_diffrn_measured_fraction_theta_max 0.241
_diffrn_measurement_device_type  'KUMA CCD'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1240
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_Laue_measured_fraction_full 0.272
_diffrn_reflns_Laue_measured_fraction_max 0.241
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            3470
_diffrn_reflns_point_group_measured_fraction_full 0.272
_diffrn_reflns_point_group_measured_fraction_max 0.241
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.172
_diffrn_reflns_theta_min         3.459
_exptl_absorpt_coefficient_mu    0.085
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.297
_exptl_crystal_description       cube
_exptl_crystal_F_000             208
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.210
_refine_diff_density_min         -0.166
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         582
_refine_ls_number_restraints     168
_refine_ls_restrained_S_all      0.992
_refine_ls_R_factor_all          0.1410
_refine_ls_R_factor_gt           0.0957
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1880P)^2^+0.2360P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2530
_refine_ls_wR_factor_ref         0.3100
_reflns_Friedel_coverage         0.000
_reflns_number_gt                344
_reflns_number_total             582
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ce00419a2.cif
_cod_data_source_block           dMBzIm_EtOH_1_20GPa
_cod_depositor_comments
'Adding full bibliography for 7224786--7224795.cif.'
_cod_database_code               7224787
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 1.7A with sigma of 0.04 and sigma
for terminal atoms of 0.08
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.02 and sigma
for terminal atoms of 0.001
3.a Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B)
3.b Aromatic/amide H refined with riding coordinates:
 N1(H1), C2(H2), C4(H4), C7(H7)
3.c Fitted hexagon refined as free rotating group:
 C5(C4,C9,C8,C7,C6)
3.d Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C)
3.e Idealised tetrahedral OH refined as rotating group:
 O1(H1A)
;
_shelx_res_checksum              51126
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'