The importance of configurational disorder in crystal structure prediction: the case of loratadine.
Woollam, Grahame R.; Neumann, Marcus A.; Wagner, Trixie; Davey, Roger J.; Faraday discussions 211 (2018) 209–234; doi:10.1039/c8fd00072g

data_1549733
_publ_section_title
;
 The importance of configurational disorder in crystal structure
 prediction: the case of loratadine.
;
_journal_issue                   0
_journal_name_full               'Faraday discussions'
_journal_page_first              209
_journal_page_last               234
_journal_paper_doi               10.1039/c8fd00072g
_journal_volume                  211
_journal_year                    2018
_chemical_formula_sum            'C22 H23 Cl N2 O2'
_chemical_formula_weight         382.87
_chemical_name_common            loratadine-form2-He
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_block_doi                 10.5517/ccdc.csd.cc1zm8jd
_audit_creation_method           SHELXL-97
_audit_update_record
;
2018-04-09 deposited with the CCDC.
2018-07-26 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 117.418(14)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   35.652(10)
_cell_length_b                   5.206(2)
_cell_length_c                   22.743(6)
_cell_measurement_reflns_used    22240
_cell_measurement_temperature    10(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      3.4
_cell_volume                     3747(2)
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_collection       'DA+ (Wang, 2017)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_molecular_graphics    'PLATON (Spek, 2004)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      10(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'one-circle goniometer'
_diffrn_measurement_method       \f-scans
_diffrn_radiation_monochromator  silicon
_diffrn_radiation_source         'beamline PXII SLS'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.711
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0291
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -42
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            19746
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         1.29
_exptl_absorpt_coefficient_mu    0.224
_exptl_absorpt_correction_T_max  0.9955
_exptl_absorpt_correction_T_min  0.9608
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.357
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1616
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: toluene/TBME'
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.393
_refine_diff_density_rms         0.063
_refine_ls_extinction_coef       0.0022(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     265
_refine_ls_number_reflns         3215
_refine_ls_number_restraints     282
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.019
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0407P)^2^+11.7293P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1134
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                2867
_reflns_number_total             3215
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8fd00072g2.cif
_cod_data_source_block           GWO30a
_cod_depositor_comments
'Adding full bibliography for 1549732--1549738.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1549733
_chemical_source_common          TOL/TBME