A new pseudopolymorph of berberine chloride: crystal structure and Hirshfeld surface analysis
Kornilova, Tatiana; Glebov, Viktor; Castañeda, Raúl; Timofeeva, Tatiana V.; Acta Crystallographica Section E 78 (2022) –; doi:10.1107/S2056989022003309

data_2244069
_publ_section_title
;
 A new pseudopolymorph of berberine chloride: crystal structure and
 Hirshfeld surface analysis
;
_journal_coeditor_code           YK2164
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2056989022003309
_journal_volume                  78
_journal_year                    2022
_chemical_formula_iupac          'C20 H18 N O4 +, Cl -, C H4 O'
_chemical_formula_moiety         'C20 H18 N O4 +, Cl -, C H4 O'
_chemical_formula_sum            'C21 H22 Cl N O5'
_chemical_formula_weight         403.84
_chemical_name_systematic
'9,10-Dimethoxy-5,6-dihydro-2H-7\l^5^-[1,3]dioxolo[4,5-<i>g</i>]isoquinolino[3,2-<i>a</i>]isoquinolin-7-ylium chloride methanol monosolvate'
_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
_audit_creation_method
;
Olex2 1.3-alpha
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
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_cell_angle_beta                 102.703(8)
_cell_angle_gamma                92.410(8)
_cell_formula_units_Z            2
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_cell_length_b                   9.886(3)
_cell_length_c                   13.270(4)
_cell_measurement_reflns_used    6433
_cell_measurement_temperature    100.15
_cell_measurement_theta_max      25.32
_cell_measurement_theta_min      2.51
_cell_volume                     935.2(5)
_computing_cell_refinement
;
SAINT (Bruker, 2016)
;
_computing_data_collection
;
APEX2 (Bruker, 2016)
;
_computing_data_reduction
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SAINT (Bruker, 2016)
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_computing_molecular_graphics
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
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<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
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_computing_structure_refinement
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<i>SHELXL2018/3</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT2014/5</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      100.15
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.323
_diffrn_reflns_theta_min         1.577
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.239
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6420
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2016)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.434
_exptl_crystal_description       needle
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.098
_exptl_crystal_size_min          0.078
_refine_diff_density_max         0.252
_refine_diff_density_min         -0.203
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3376
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0412
_refine_ls_R_factor_gt           0.0335
_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^)+(0.0478P)^2^+0.2603P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                2867
_reflns_number_total             3376
_reflns_threshold_expression     'I > 2\s(I)'
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_cod_data_source_block           I
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_cod_database_code               2244069
_shelx_estimated_absorpt_t_min   0.880
_shelx_estimated_absorpt_t_max   0.982
_shelx_hkl_checksum              41908
_shelx_res_checksum              35637
_cod_database_fobs_code 2244069