Systematic solvate screening of trospium chloride: discovering hydrates of a long-established pharmaceutical
Sládková, V.; Skalická, T.; Skořepová, E.; Čejka, J.; Eigner, V.; Kratochvíl, B.; CrystEngComm 17 (2015) 4712–; doi:10.1039/C5CE00744E

data_7220554
_publ_section_title
;
 Systematic solvate screening of trospium chloride: discovering hydrates
 of a long-established pharmaceutical
;
_journal_issue                   25
_journal_name_full               CrystEngComm
_journal_page_first              4712
_journal_paper_doi               10.1039/C5CE00744E
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C25 H30 N O3, C3 H8 O, Cl'
_chemical_formula_sum            'C28 H38 Cl N O4'
_chemical_formula_weight         488.1
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_update_record
;
2015-03-25 deposited with the CCDC.
2015-05-25 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.318(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.9394(6)
_cell_length_b                   9.3964(8)
_cell_length_c                   28.5819(17)
_cell_measurement_reflns_used    8197
_cell_measurement_temperature    180
_cell_measurement_theta_max      77.78
_cell_measurement_theta_min      4.49
_cell_volume                     2641.3(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)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.34.49 (release 20-01-2011 CrysAlis171 .NET)
(compiled Jan 20 2011,15:58:25)
;
_diffrn_ambient_temperature      180
_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  0.0433
_diffrn_reflns_av_unetI/netI     0.0339
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            24465
_diffrn_reflns_theta_full        77.92
_diffrn_reflns_theta_max         77.92
_diffrn_reflns_theta_min         4.54
_exptl_absorpt_coefficient_mu    1.535
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
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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_colour            colourless
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_description       prism
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.383
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.115
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.17
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.62
_refine_ls_goodness_of_fit_ref   1.53
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    146
_refine_ls_number_parameters     321
_refine_ls_number_reflns         5573
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0578
_refine_ls_R_factor_gt           0.0447
_refine_ls_shift/su_max          0.0497
_refine_ls_shift/su_mean         0.0031
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     w=1/(\s^2^(I)+0.0016I^2^)
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_gt          0.1158
_refine_ls_wR_factor_ref         0.1246
_reflns_number_gt                4309
_reflns_number_total             5573
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c5ce00744e2.cif
_cod_data_source_block           TCl_iPrOH
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 7220553--7220559.cif.
;
_cod_original_sg_symbol_Hall     '-P 2yabc'
_cod_original_formula_sum        'C28 H38 Cl1 N1 O4'
_cod_database_code               7220554