5-Dodecyl-2-(1-hydroxyethyl)benzimidazolium Chloride
Aubry, A.; Brembilla, A.; Faivre, V.; Lochon, P.; Acta Crystallographica Section C 51 (1995) 893–894; doi:10.1107/S0108270194011273

data_2003500
_publ_section_title
;
 5-Dodecyl-2-(1-hydroxyethyl)benzimidazolium Chloride
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              893
_journal_page_last               894
_journal_paper_doi               10.1107/S0108270194011273
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'from ethanol/nitromethane (20/80 v/v)'
_chemical_formula_moiety         'C21 H35 Cl N2 O1'
_chemical_formula_sum            'C21 H35 Cl N2 O'
_chemical_formula_weight         366.97
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 86.96(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.174(1)
_cell_length_b                   7.228(1)
_cell_length_c                   36.114(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      30
_cell_measurement_theta_min      20
_cell_volume                     2130.7(4)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3925
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.563
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.144
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.22
_refine_ls_goodness_of_fit_obs   1.725
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     228
_refine_ls_number_reflns         1981
_refine_ls_R_factor_obs          0.0463
_refine_ls_shift/esd_max         0.05
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1.645/[\s^2^(F) + 0.0014F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0541
_reflns_number_observed          1981
_reflns_number_total             2042
_reflns_observed_criterion       >\s(I)
_cod_data_source_file            pa1122.cif
_cod_data_source_block           pa1122a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1.645/[\s^2^(F) +
0.0014F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1.645/[\s^2^(F) + 0.0014F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2131
_cod_original_sg_symbol_H-M      'C c'
_cod_original_formula_sum        'C21 H35 Cl N2 O1'
_cod_database_code               2003500