<i>Ab initio</i> structure determination of bethanechol chloride
Armel Le Bail; Powder Diffraction 25 (2010) –; doi:

data_1500024
_publ_contact_author_address
;
Laboratoire des Oxydes et Fluorures, CNRS UMR 6010, Universit\'e du Maine,
72085 Le Mans, France
;
_publ_contact_author_email       armel.le_bail@univ-lemans.fr
_publ_contact_author_fax         '33 (0)2 43 83 35 06'
_publ_contact_author_name        'Armel Le Bail'
_publ_contact_author_phone       '33 (0)2 43 83 33 47'
_publ_section_title
;
<i>Ab initio</i> structure determination of bethanechol chloride
;
_journal_name_full               'Powder Diffraction'
_journal_volume                  25
_journal_year                    2010
_chemical_compound_source        www.serateclab.com
_chemical_formula_moiety         'C7 H17 N2 O2, Cl'
_chemical_formula_sum            'C7 H17 Cl N2 O2'
_chemical_formula_weight         196.68
_chemical_name_common            'bethanechol chloride'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_update_record
;
2010-01-20 # Formatted by publCIF
;
_cell_angle_alpha                90.00000
_cell_angle_beta                 93.8031(10)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   8.8749(3)
_cell_length_b                   16.4118(7)
_cell_length_c                   7.1373(3)
_cell_measurement_temperature    293
_cell_volume                     1037.28(7)
_computing_molecular_graphics    DIAMOND
_computing_publication_material  PUBLCIF
_computing_structure_refinement  FULLPROF
_computing_structure_solution    ESPOIR
_diffrn_ambient_temperature      293
_diffrn_detector                 'linear detector'
_diffrn_detector_type            X-celerator
_diffrn_measurement_device_type  'MPD-PRO Panalytical'
_diffrn_measurement_method       Bragg-Brentano
_diffrn_radiation_monochromator  none
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54056
_diffrn_source                   'X-ray tube'
_exptl_absorpt_coefficient_mu    3.021
_exptl_crystal_density_diffrn    1.259
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             424
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.017000
_pd_meas_2theta_range_max        70.00000
_pd_meas_2theta_range_min        5.00000
_pd_meas_number_of_points        3825
_pd_proc_2theta_range_inc        0.017000
_pd_proc_2theta_range_max        69.8658
_pd_proc_2theta_range_min        4.8658
_pd_proc_ls_background_function  'interpolation between points'
_pd_proc_ls_pref_orient_corr     none
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        2.4331
_pd_proc_ls_prof_wR_expected     1.8510
_pd_proc_ls_prof_wR_factor       3.1938
_pd_proc_wavelength              1.540560
_pd_spec_mount_mode              reflection
_pd_spec_shape                   flat_sheet
_refine_ls_number_parameters     116
_refine_ls_number_reflns         1142
_refine_ls_number_restraints     31
_refine_ls_R_I_factor            3.5799
_cod_data_source_file            bethanechol.cif
_cod_data_source_block           bethanechol
_cod_depositor_comments
;
 Changing the _atom_type_symbol and _atom_site_type_symbol data
 item values to match each other.

 Antanas Vaitkus,
 2017-01-11

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               1500024
_pd_proc_ls_prof_cr_factor       7.4877
_pd_proc_ls_prof_cwr_factor      7.0735
_pd_proc_ls_prof_cwr_expected    4.0994
_pd_proc_ls_prof_chi2            2.9773
_pd_proc_ls_prof_echi2           2.9773
_computing_data_indexing         McMaille