Polymorphism in Xaliproden (SR57746A): An X-ray Diffraction, Calorimetric, and Solid-State NMR Investigation
Chandrappa, Ravi Kumar; Ochsenbein, Philippe; Martineau, Charlotte; Bonin, Michel; Althoff, Gerhard; Engelke, Frank; Malandrini, Harold; Castro, Bertrand; El Hajji, Mohamed; Taulelle, Francis; Crystal Growth & Design 13 (2013) 4678–; doi:10.1021/cg400441r

data_4508394
_publ_section_title
;
 Polymorphism in Xaliproden (SR57746A): An X-ray Diffraction,
 Calorimetric, and Solid-State NMR Investigation
;
_journal_issue                   11
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              4678
_journal_paper_doi               10.1021/cg400441r
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C23 H23 Cl F3 N'
_chemical_formula_weight         405.9
_chemical_name_common            Xaliproden
_chemical_name_systematic        ' ?'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 103.2813
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.4293
_cell_length_b                   7.9248
_cell_length_c                   14.6842
_cell_measurement_temperature    293
_cell_volume                     2087.246
_computing_cell_refinement       Jana2006
_computing_data_collection       'SPEC program'
_computing_data_reduction        'binit (ID31, ESRF)'
_computing_molecular_graphics    'Mercury 3.0'
_computing_publication_material  Jana2006
_computing_structure_refinement  Jana2006
_computing_structure_solution    none
_diffrn_ambient_temperature      293
_diffrn_detector                 'Detectors with Ge(111) analyzer crystals'
_diffrn_detector_type
'NaI crystal scintillators (electronics from Cyberstar)'
_diffrn_measurement_device_type  '2-circles Debye-Scherrer'
_diffrn_radiation_monochromator  'Si(111) double monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.79975
_diffrn_source                   synchrotron
_diffrn_source_target            'bending magnet'
_diffrn_source_type              'insertion device'
_exptl_absorpt_coefficient_mu    0.297
_exptl_absorpt_correction_type   'cylindrical sample'
_exptl_absorpt_process_details   'mu*r in Jana2006'
_exptl_crystal_density_diffrn    1.2912
_exptl_crystal_density_meas      ?
_exptl_crystal_F_000             780
_pd_block_diffractogram_id       'SR57746A Form I'
_pd_char_colour                  colourless
_pd_char_particle_morphology     needles
_pd_instr_location
;
ID31 ESRF Grenoble, France
;
_pd_meas_2theta_range_inc        0.005
_pd_meas_2theta_range_max        37.900
_pd_meas_2theta_range_min        0.155
_pd_meas_number_of_points        7550
_pd_meas_scan_method             'cont, disp'
_pd_prep_cool_rate               none
_pd_prep_pressure                1
_pd_prep_temperature             293
_pd_proc_2theta_range_inc        0.005
_pd_proc_2theta_range_max        37.9
_pd_proc_2theta_range_min        4.505
_pd_proc_ls_background_function  '36 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     'March & Dollase'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0783
_pd_proc_ls_prof_wR_expected     0.0288
_pd_proc_ls_prof_wR_factor       0.1065
_pd_proc_wavelength              0.79975
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              'not measured'
_pd_spec_size_equat              0.5
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.29
_refine_ls_goodness_of_fit_all   3.70
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    5
_refine_ls_number_parameters     149
_refine_ls_number_restraints     110
_refine_ls_R_factor_all          0.0845
_refine_ls_R_factor_gt           0.0742
_refine_ls_shift/su_max          0.0523
_refine_ls_shift/su_mean         0.0050
_refine_ls_weighting_details     'Marquart technique'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0851
_refine_ls_wR_factor_gt          0.0845
_cod_data_source_file            cg400441r_si_001.cif
_cod_data_source_block           Xaliproden_Powder_FORM_I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measued' 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 
;
_cod_original_cell_volume        2087.245
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_original_formula_sum        'C23 H23 Cl1 F3 N1'
_cod_database_code               4508394