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_7220557
_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 H5 N, Cl '
_chemical_formula_sum            'C28 H35 Cl N2 O3'
_chemical_formula_weight         483.1
_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                 109.782(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.1562(7)
_cell_length_b                   9.5360(3)
_cell_length_c                   18.8677(8)
_cell_measurement_reflns_used    13808
_cell_measurement_temperature    150
_cell_measurement_theta_max      76.1
_cell_measurement_theta_min      4.58
_cell_volume                     2566.02(19)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
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_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
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_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
;
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 4.0959
_diffrn_measured_fraction_theta_full 0.98
_diffrn_measured_fraction_theta_max 0.98
_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  0.0318
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24850
_diffrn_reflns_theta_full        75.83
_diffrn_reflns_theta_max         76.25
_diffrn_reflns_theta_min         4.59
_exptl_absorpt_coefficient_mu    1.565
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.341
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.21 (release 14-08-2012 CrysAlis171 .NET)
(compiled Sep 14 2012,17:21:16)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.25
_exptl_crystal_description       block
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.75
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.24
_refine_diff_density_min         -0.27
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_gt    1.92
_refine_ls_goodness_of_fit_ref   1.83
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_constraints    138
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5239
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0416
_refine_ls_shift/su_max          0.0334
_refine_ls_shift/su_mean         0.0025
_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          0.1108
_refine_ls_wR_factor_ref         0.1158
_reflns_number_gt                4404
_reflns_number_total             5239
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            c5ce00744e2.cif
_cod_data_source_block           TCl_PRN
_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 H35 Cl1 N2 O3'
_cod_database_code               7220557