Five solvates of a multicomponent pharmaceutical salt formed by berberine and diclofenac
Sun, Wei; Zuo, Limin; Zhao, Ting; Zhu, Zhiling; Shan, Guangzhi; Acta Crystallographica Section C 75 (2019) –; doi:10.1107/S2053229619015432

data_2021835
_publ_section_title
;
 Five solvates of a multicomponent pharmaceutical salt formed by berberine
 and diclofenac
;
_journal_coeditor_code           FP3076
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229619015432
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C20 H18 N O4 +, C14 H10 Cl2 N O2 -, 2C H4 O'
_chemical_formula_moiety
'C20 H18 N O4 +, C14 H10 Cl2 N O2 -, 2(C H4 O)'
_chemical_formula_sum            'C36 H36 Cl2 N2 O8'
_chemical_formula_weight         695.57
_chemical_name_systematic
'5,6-Dihydro-9,10-dimethoxybenzo[<i>g</i>][1,3]benzodioxolo[5,6-<i>a</i>]quinolizinium 2-[2-(2,6-dichloroanilino)phenyl]acetate methanol disolvate'
_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   mixed
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;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
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_cell_length_b                   13.7384(6)
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_computing_cell_refinement
;
CrysAlis PRO (Rigaku OD, 2017)
;
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;
CrysAlis PRO (Rigaku OD, 2017)
;
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CrysAlis PRO (Rigaku OD, 2017)
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009),
PLATON (Spek, 2009),
Mercury (Macrae <i>et al.</i>,  2008) and
publCIF (Westrip, 2010)
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;
SHELXL2014 (Sheldrick, 2015)
;
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;
SHELXS97 (Sheldrick, 2008)
;
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_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device       'four-circle diffractometer'
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_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
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_diffrn_radiation_type           CuK\a
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_diffrn_reflns_limit_h_max       9
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_diffrn_reflns_limit_k_min       -16
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;
(CrysAlis PRO; Rigaku OD, 2017)
;
_exptl_crystal_colour            'clear yellowish yellow'
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_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.322
_refine_diff_density_min         -0.332
_refine_ls_extinction_method     none
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_refine_ls_number_reflns         5751
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0609
_refine_ls_R_factor_gt           0.0496
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_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0813P)^2^+0.3484P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1459
_reflns_number_gt                4614
_reflns_number_total             5751
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_database_code               2021835
_shelx_estimated_absorpt_t_min   0.593
_shelx_estimated_absorpt_t_max   0.729
_cod_database_fobs_code 2021835