Trospium Chloride: Unusual Example of Polymorphism Based on Structure Disorder
Skořepová, Eliška; Čejka, Jan; Hušák, Michal; Eigner, Václav; Rohlíček, Jan; Šturc, Antonín; Kratochvíl, Bohumil; Crystal Growth & Design 13 (2013) 5193–; doi:10.1021/cg4007394

data_4508403
_publ_section_title
;
 Trospium Chloride: Unusual Example of Polymorphism Based on Structure
 Disorder
;
_journal_issue                   12
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              5193
_journal_paper_doi               10.1021/cg4007394
_journal_volume                  13
_journal_year                    2013
_chemical_formula_moiety         'C25 H30 N O3, C2 H6 O, Cl'
_chemical_formula_sum            'C27 H36 Cl N O4'
_chemical_formula_weight         474
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                70.573(5)
_cell_angle_beta                 88.567(5)
_cell_angle_gamma                88.179(5)
_cell_formula_units_Z            4
_cell_length_a                   9.7087(6)
_cell_length_b                   14.3561(8)
_cell_length_c                   18.8051(11)
_cell_measurement_reflns_used    15582
_cell_measurement_temperature    150
_cell_measurement_theta_max      77.51
_cell_measurement_theta_min      4.52
_cell_volume                     2470.3(3)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 8.1917
_diffrn_measured_fraction_theta_full 0.99
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       'four-cycle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Onyx'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0
_diffrn_reflns_av_sigmaI/netI    0.1054
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            21298
_diffrn_reflns_theta_full        78.05
_diffrn_reflns_theta_max         77.87
_diffrn_reflns_theta_min         4.56
_exptl_absorpt_coefficient_mu    1.632
_exptl_absorpt_correction_T_max  0.729
_exptl_absorpt_correction_T_min  0.529
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
Analytical numeric absorption correction using a multifaceted crystal
            model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_density_diffrn    1.2742
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.589
_exptl_crystal_size_mid          0.511
_exptl_crystal_size_min          0.271
_refine_diff_density_max         0.31
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.10
_refine_ls_goodness_of_fit_ref   1.02
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    276
_refine_ls_number_parameters     608
_refine_ls_number_reflns         20123
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0478
_refine_ls_shift/su_max          0.0314
_refine_ls_shift/su_mean         0.0011
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0004I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.1042
_reflns_number_gt                14010
_reflns_number_total             20123
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            cg4007394_si_002.cif
_cod_data_source_block           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 
;
_cod_original_formula_sum        'C27 H36 Cl1 N1 O4'
_cod_database_code               4508403