2-Hydroxymethyl-1-pentylbenzimidazole Hemi(1,4-dioxane) Solvate
Aubry, A.; Brembilla, A.; Faivre, V.; Lochon, P.; Acta Crystallographica Section C 51 (1995) 2147–2148; doi:10.1107/S0108270195006688

data_2004059
_publ_section_title
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 2-Hydroxymethyl-1-pentylbenzimidazole Hemi(1,4-dioxane) Solvate
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_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2147
_journal_page_last               2148
_journal_paper_doi               10.1107/S0108270195006688
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'see prep'
_chemical_formula_moiety         'C13 H18 N2 O, 0.5(C4 H8 O2)'
_chemical_formula_sum            'C15 H22 N2 O2'
_chemical_formula_weight         262.35
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           SHELX90
_cell_angle_alpha                90
_cell_angle_beta                 101.08(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.801(1)
_cell_length_b                   7.819(1)
_cell_length_c                   15.169(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      30
_cell_measurement_theta_min      20
_cell_volume                     1490.0(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2834
_diffrn_reflns_theta_max         70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.547
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.17
_exptl_crystal_description       needle
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.29
_refine_diff_density_min         0.22
_refine_ls_extinction_coef       0.032
_refine_ls_extinction_method     'SHELX90 (Sheldrick, 1990)'
_refine_ls_goodness_of_fit_obs   4.34
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     261
_refine_ls_number_reflns         2355
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         '0.4 on heavy atoms'
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 25.18/[\s^2^(F)+0.00004F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.046
_reflns_number_observed          2355
_reflns_number_total             2664
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            pa1179.cif
_cod_data_source_block           pa1179a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w =
25.18/[\s^2^(F)+0.00004F^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 25.18/[\s^2^(F)+0.00004F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1490
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2004059