Methyl 1-(4-chlorobenzyl)-2-(4-methylpiperazin-1-yl)-1<i>H</i>-benzimidazole-5-carboxylate hemihydrate
Özcan, Sabahat; Kendi, Engin; Tunçbilek, Meral; Göker, Hakan; Acta Crystallographica Section C 56 (2000) 459–460; doi:10.1107/S0108270100000032

data_2010806
_publ_section_title
;Methyl
 1-(4-chlorobenzyl)-2-(4-methylpiperazin-1-yl)-1<i>H</i>-benzimidazole-5-carboxylate
 hemihydrate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              459
_journal_page_last               460
_journal_paper_doi               10.1107/S0108270100000032
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C21 H23 Cl N4 O2,0.5H2 O'
_chemical_formula_sum            'C21 H24 Cl N4 O2.5'
_chemical_formula_weight         407.90
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           Int.Tab.Vol.IV
_cell_angle_alpha                68.060(10)
_cell_angle_beta                 72.550(10)
_cell_angle_gamma                76.300(10)
_cell_formula_units_Z            4
_cell_length_a                   11.2270(10)
_cell_length_b                   13.4430(10)
_cell_length_c                   15.835(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      18
_cell_measurement_theta_min      11
_cell_volume                     2093.6(4)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1990)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    MolEN
_computing_structure_refinement  MolEN
_computing_structure_solution    MolEN
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\w/2\q scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .015
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8182
_diffrn_reflns_theta_max         25.7
_diffrn_reflns_theta_min         2.4
_diffrn_standards_decay_%        3.3
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .209
_exptl_absorpt_correction_T_max  .922
_exptl_absorpt_correction_T_min  .853
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '\y scans (North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.295
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prismatic
_exptl_crystal_size_max          .40
_exptl_crystal_size_mid          .40
_exptl_crystal_size_min          .40
_refine_diff_density_max         .35
_refine_diff_density_min         -.10
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.24
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     514
_refine_ls_number_reflns         5364
_refine_ls_R_factor_gt           .053
_refine_ls_shift/su_max          .010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\sF^2^ + (0.02*F)^2^ + 1]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .068
_reflns_number_gt                5364
_reflns_number_total             7754
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            fr1230.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\sF^2^ + (0.02*F)^2^ +
1]' was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w = 1/[\sF^2^ +
(0.02*F)^2^ + 1]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2092.3(3)
_cod_database_code               2010806