Application and Comparison of Cocrystallization Techniques on Trospium Chloride Cocrystals
Sládková, Veronika; Cibulková, Jana; Eigner, Václav; Šturc, Antonín; Kratochvíl, Bohumil; Rohlíček, Jan; Crystal Growth & Design 14 (2014) 2931–; doi:10.1021/cg500226z

data_4510824
_publ_section_title
;
 Application and Comparison of Cocrystallization Techniques on Trospium
 Chloride Cocrystals
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2931
_journal_paper_doi               10.1021/cg500226z
_journal_volume                  14
_journal_year                    2014
_chemical_formula_moiety         'C25 H30 N O3, 0.5(C6 H10 O4), Cl'
_chemical_formula_sum            'C28 H35 Cl N O5'
_chemical_formula_weight         501
_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                 107.6063(9)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   24.2324(6)
_cell_length_b                   6.76298(12)
_cell_length_c                   16.5907(3)
_cell_measurement_temperature    293
_cell_volume                     2591.58(9)
_diffrn_ambient_temperature      293
_diffrn_detector                 PIXCel3D
_diffrn_measurement_device_type  'PANalytical Empyrean'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    1.616
_exptl_crystal_density_diffrn    1.2837
_exptl_crystal_F_000             454
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.013
_pd_meas_2theta_range_max        79.988
_pd_meas_2theta_range_min        4.003
_pd_meas_number_of_points        5788
_pd_prep_temperature             298
_pd_proc_2theta_range_inc        0.013
_pd_proc_2theta_range_max        79.988
_pd_proc_2theta_range_min        4.003
_pd_proc_ls_background_function  '25 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     'March & Dollase'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0210
_pd_proc_ls_prof_wR_expected     0.0101
_pd_proc_ls_prof_wR_factor       0.0282
_refine_diff_density_max         0.11
_refine_diff_density_min         -0.12
_refine_ls_goodness_of_fit_all   2.81
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    945
_refine_ls_number_parameters     144
_refine_ls_number_restraints     92
_refine_ls_R_factor_all          0.0690
_refine_ls_R_factor_gt           0.0482
_refine_ls_shift/su_max          0.0437
_refine_ls_shift/su_mean         0.0075
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0565
_refine_ls_wR_factor_gt          0.0513
_publcif_info_exptl_table_max_cols 4
_publcif_info_exptl_table_use_headnotes n
_cod_data_source_file            cg500226z_si_001.cif
_cod_data_source_block           TCl_AD
_cod_depositor_comments
'Adding full bibliography for 4510821--4510824.cif.'
_cod_original_sg_symbol_Hall     '-P 2ycb'
_cod_original_formula_sum        'C28 H35 Cl1 N1 O5'
_cod_database_code               4510824