Salt or/and cocrystal? The case of the antidepressant drug venlafaxine
Yu, Hongmei; Zhang, Yong; Zhang, Baoxi; Wang, Ying; Zhang, Li; Zhang, Hailu; Gong, Ningbo; Lu, Yang; Du, Guanhua; CrystEngComm 23 (2021) 2665–2672; doi:10.1039/D0CE01851A

data_7242281
_publ_section_title
;
 Salt or/and cocrystal? The case of the antidepressant drug venlafaxine
;
_journal_issue                   14
_journal_name_full               CrystEngComm
_journal_page_first              2665
_journal_page_last               2672
_journal_paper_doi               10.1039/D0CE01851A
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C17 H27 N1 O2. 2(C7 H4 N2 O6)'
_chemical_formula_sum            'C31 H35 N5 O14'
_chemical_formula_weight         701.64
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2020-10-13 deposited with the CCDC.	2021-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                69.298(4)
_cell_angle_beta                 78.815(4)
_cell_angle_gamma                88.350(4)
_cell_formula_units_Z            2
_cell_length_a                   10.9041(5)
_cell_length_b                   12.2722(5)
_cell_length_c                   13.4566(5)
_cell_measurement_reflns_used    5833
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      66.901
_cell_measurement_theta_min      3.581
_cell_volume                     1650.91(13)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    ORTEPII(Johnson,1976)andPLUTON(Spek,1990)
_computing_publication_material  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXL-2016/6 (Sheldrick, 2016)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'MicroMax 002+'
_diffrn_measurement_method       /w/k
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_av_unetI/netI     0.0215
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            29340
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        66.901
_diffrn_reflns_theta_max         66.901
_diffrn_reflns_theta_min         3.581
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.961
_exptl_absorpt_correction_T_max  0.742
_exptl_absorpt_correction_T_min  0.681
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ' Higashi, T. (1995).  '
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.411
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.31
_refine_diff_density_max         0.490
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.040
_refine_ls_extinction_coef       0.0027(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     466
_refine_ls_number_reflns         5833
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0582
_refine_ls_R_factor_gt           0.0479
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0740P)^2^+0.5543P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1289
_refine_ls_wR_factor_ref         0.1402
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4804
_reflns_number_total             5833
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01851a2.cif
_cod_data_source_block           5998a
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 

 Adding full bibliography for 7242281--7242282.cif.
;
_cod_database_code               7242281
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.681
_shelx_estimated_absorpt_t_max   0.742
_exptl_absorpt_special_details   sadabs
_shelx_res_checksum              32372
_shelx_hkl_checksum              64283