<i>Ab initio</i> structure determination of phase II of racemic ibuprofen by X-ray powder diffraction
Derollez, Patrick; Dudognon, Emeline; Affouard, Frédéric; Danède, Florence; Correia, Natália T.; Descamps, Marc; Acta Crystallographica Section B 66 (2010) 76–80; doi:10.1107/S0108768109047363

data_2104678
_publ_section_title
;
 <i>Ab initio</i> structure determination of phase II of racemic
 ibuprofen by X-ray powder diffraction
;
_journal_coeditor_code           WS5072
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              76
_journal_page_last               80
_journal_paper_doi               10.1107/S0108768109047363
_journal_volume                  66
_journal_year                    2010
_chemical_formula_moiety         'C13 H18 O2'
_chemical_formula_sum            'C13 H18 O2'
_chemical_formula_weight         206.28
_chemical_name_common            ibuprofen
_chemical_name_systematic        ' ?'
_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'
_cell_angle_alpha                90.00000
_cell_angle_beta                 94.873(4)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   12.3794(9)
_cell_length_b                   5.8723(5)
_cell_length_c                   17.5615(15)
_cell_measurement_temperature    258
_cell_volume                     1272.03(18)
_computing_structure_refinement  FULLPROF
_diffrn_measurement_device_type  'Inel CPS120'
_diffrn_radiation_type           X-ray
_diffrn_radiation_wavelength     1.540560
_exptl_absorpt_coefficient_mu    0.562
_exptl_crystal_density_diffrn    1.077
_pd_char_colour                  white
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.015002
_pd_meas_2theta_range_max        113.82300
_pd_meas_2theta_range_min        0.15300
_pd_meas_number_of_points        7579
_pd_meas_scan_method             fixed
_pd_proc_2theta_range_inc        0.015002
_pd_proc_2theta_range_max        113.8792
_pd_proc_2theta_range_min        0.2092
_pd_proc_ls_background_function
'linear interpolation between selected points'
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.040009
_pd_proc_ls_prof_wR_expected     0.12564
_pd_proc_ls_prof_wR_factor       0.056337
_pd_proc_wavelength              1.540560
_pd_spec_mounting                ' 0.7 mm diameter Lindemann capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   20.1
_refine_ls_number_parameters     59
_refine_ls_number_reflns         2063
_refine_ls_number_restraints     35
_cod_data_source_file            ws5072.cif
_cod_data_source_block           ibuprofen
_cod_depositor_comments
;
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 

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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2104678