Studies on the crystal structure and arrangement of water in sitagliptinl-tartrate hydrates
Tieger, Eszter; Kiss, Violetta; Pokol, György; Finta, Zoltán; Dušek, Michal; Rohlíček, Jan; Skořepová, Eliška; Brázda, Petr; CrystEngComm 18 (2016) 3819–; doi:10.1039/C6CE00322B

data_7225167
_publ_section_title
;
 Studies on the crystal structure and arrangement of water in
 sitagliptinl-tartrate hydrates
;
_journal_issue                   21
_journal_name_full               CrystEngComm
_journal_page_first              3819
_journal_paper_doi               10.1039/C6CE00322B
_journal_volume                  18
_journal_year                    2016
_chemical_formula_sum            'C20 H21 F6 N5 O7'
_chemical_formula_weight         557.4
_chemical_name_common            'Phase 2'
_chemical_name_systematic        'Sitagliptin L-tartrate Phase 2'
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      1
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_audit_update_record
;
2015-11-30 deposited with the CCDC.
2016-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                99.3299(8)
_cell_angle_beta                 98.8646(13)
_cell_angle_gamma                105.9897(12)
_cell_formula_units_Z            2
_cell_length_a                   7.21076(11)
_cell_length_b                   11.66322(14)
_cell_length_c                   15.64522(15)
_cell_measurement_temperature    293
_cell_volume                     1220.43(3)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'PANalytical Empyrean'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    1.277
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.5168
_exptl_crystal_description       needle
_exptl_crystal_F_000             568
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.013
_pd_meas_2theta_range_max        79.992
_pd_meas_2theta_range_min        4.007
_pd_meas_number_of_points        5788
_pd_proc_2theta_range_inc        0.013
_pd_proc_2theta_range_max        79.992
_pd_proc_2theta_range_min        4.007
_pd_proc_ls_background_function  '30 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     'March & Dollase'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0141
_pd_proc_ls_prof_wR_expected     0.0034
_pd_proc_ls_prof_wR_factor       0.0203
_pd_spec_mounting                capillary
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              0.3
_pd_spec_size_equat              0.3
_pd_spec_size_thick              20
_refine_diff_density_max         0.25
_refine_diff_density_min         -0.36
_refine_ls_goodness_of_fit_all   5.91
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    199
_refine_ls_number_parameters     270
_refine_ls_number_restraints     192
_refine_ls_R_factor_all          0.0583
_refine_ls_R_factor_gt           0.0583
_refine_ls_shift/su_max          0.0720
_refine_ls_shift/su_mean         0.0063
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0759
_refine_ls_wR_factor_gt          0.0759
_cod_data_source_file            c6ce00322b2.cif
_cod_data_source_block           I
_cod_depositor_comments
'Adding full bibliography for 7225166--7225168.cif.'
_cod_database_code               7225167
_publcif_datablock.id            {41886cd7-891d-49da-8a56-8fc0e242de95}