Solubility and Stability Advantages of a New Cocrystal of Berberine Chloride with Fumaric Acid.
Yang, Dezhi; Cao, Junzi; Jiao, Lingtai; Yang, Shiying; Zhang, Li; Lu, Yang; Du, Guanhua; ACS omega 5 (2020) 8283–8292; doi:10.1021/acsomega.0c00692

data_4517548
_publ_section_title
;
 Solubility and Stability Advantages of a New Cocrystal of Berberine
 Chloride with Fumaric Acid.
;
_journal_issue                   14
_journal_name_full               'ACS omega'
_journal_page_first              8283
_journal_page_last               8292
_journal_paper_doi               10.1021/acsomega.0c00692
_journal_volume                  5
_journal_year                    2020
_chemical_formula_moiety         '2(C20 H18 N O4), C4 H4 O4, 2(Cl)'
_chemical_formula_sum            'C44 H40 Cl2 N2 O12'
_chemical_formula_weight         859.68
_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
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Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
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_audit_update_record
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????
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_cell_length_c                   18.561(5)
_cell_measurement_reflns_used    1807
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_cell_volume                     1921.4(11)
_computing_cell_refinement
;
CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
;
_computing_data_collection
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CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
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CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)
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_diffrn_ambient_temperature      293
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;
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;
AFC12 (Right): Kappa 3 circle
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_refine_ls_structure_factor_coef Fsqd
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'w=1/[\s^2^(Fo^2^)+(0.1889P)^2^+0.2287P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
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_cod_data_source_block           5924
_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/ACS/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 4517548.cif.
;
_cod_original_cell_volume        1921.2(11)
_cod_database_code               4517548
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Secondary CH2 refined with riding coordinates:
 C12A(H12A,H12B), C13A(H13A,H13B), C18A(H18A,H18B), C12B(H12C,H12D), C13B(H13C,
 H13D), C18B(H18C,H18D)
2.b Aromatic/amide H refined with riding coordinates:
 C3A(H3A), C4A(H4A), C7A(H7A), C9A(H9A), C14A(H14A), C17A(H17A), C3B(H3B),
 C4B(H4B), C7B(H7B), C9B(H9B), C14B(H14B), C17B(H17B), C22(H22), C23(H23)
2.c Idealised Me refined as rotating group:
 C19A(H19A,H19B,H19C), C20A(H20A,H20B,H20C), C19B(H19D,H19E,H19F), C20B(H20D,
 H20E,H20F)
2.d Idealised tetrahedral OH refined as rotating group:
 O5(H5), O7(H7)
;
_shelx_res_checksum              5419
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_olex2_submission_special_instructions 'No special instructions were received'