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_7242282
_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. C7 H4 N2 O6'
_chemical_formula_sum            'C24 H31 N3 O8'
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_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                83.826(2)
_cell_angle_beta                 85.681(2)
_cell_angle_gamma                83.373(2)
_cell_formula_units_Z            2
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_cell_length_b                   12.0387(3)
_cell_length_c                   12.3941(3)
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_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      66.789
_cell_measurement_theta_min      3.594
_cell_volume                     1224.35(5)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0289
_diffrn_reflns_av_unetI/netI     0.0137
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            33714
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        66.789
_diffrn_reflns_theta_max         66.789
_diffrn_reflns_theta_min         3.594
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.838
_exptl_absorpt_correction_T_max  0.882
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   ' Higashi, T. (1995).  '
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       block
_exptl_crystal_F_000             520
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.257
_refine_diff_density_min         -0.210
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       0.0044(5)
_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   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         4329
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0527
_refine_ls_R_factor_gt           0.0427
_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^)+(0.0550P)^2^+0.3654P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1169
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3604
_reflns_number_total             4329
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01851a2.cif
_cod_data_source_block           6053
_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_original_cell_volume        1224.34(6)
_cod_database_code               7242282
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.770
_shelx_estimated_absorpt_t_max   0.882
_exptl_absorpt_special_details   sadabs
_shelx_res_checksum              1008
_shelx_hkl_checksum              40156