Quinine dihydrochloride hemihydrate
Anderson, Grace I.; Bellia, Sophia; Zeller, Matthias; Hillesheim, Patrick C.; Mirjafari, Arsalan; IUCrData 6 (2021) x210406–; doi:10.1107/S2414314621004065

data_1562056
_publ_section_title
;
 Quinine dihydrochloride hemihydrate
;
_journal_coeditor_code           BV4036
_journal_issue                   4
_journal_name_full               IUCrData
_journal_page_first              x210406
_journal_paper_doi               10.1107/S2414314621004065
_journal_volume                  6
_journal_year                    2021
_chemical_absolute_configuration ad
_chemical_formula_iupac          '2C20 H26 N2 O2 2+, 4Cl -, H2 O'
_chemical_formula_moiety         '2(C20 H26 N2 O2 2+), 4(Cl -), H2 O'
_chemical_formula_sum            'C40 H54 Cl4 N4 O5'
_chemical_formula_weight         812.67
_chemical_name_common
;
Quinine dihydrochloride monohydrate
;
_chemical_name_systematic
'4-[(5-Ethenyl-1-azoniabicyclo[2.2.2]octan-2-yl)(hydroxy)methyl]-6-methoxyquinolin-1-ium dichloride hemihydrate'
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                73.9951(18)
_cell_angle_beta                 79.1246(18)
_cell_angle_gamma                75.2203(17)
_cell_formula_units_Z            2
_cell_length_a                   9.5944(3)
_cell_length_b                   12.7606(4)
_cell_length_c                   18.0312(6)
_cell_measurement_reflns_used    9741
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      32.3517
_cell_measurement_theta_min      2.5642
_cell_volume                     2035.09(12)
_computing_cell_refinement
;
SAINT (Bruker, 2020)
;
_computing_data_collection
;
APEX3 (Bruker, 2020)
;
_computing_data_reduction
;
SAINT (Bruker, 2020)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_publication_material
;
publCIF (Westrip, 2010),
CSD (Groom <i>et al.</i>,  2016),
enCIFer (Allen <i>et al.</i>,  2004)
;
_computing_structure_refinement
;
<i>SHELXL2018/3</i> (Sheldrick, 2015b),
<i>shelXle</i>
(H\"ubschle <i>et al.</i>,  2011)
;
_computing_structure_solution
;
SHELXT (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 7.4074
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type
;
Bruker AXS D8 Quest diffractometer with PhotonII charge-integrating pixel
array detector (CPAD)
;
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_monochromator  'Triumph curved graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0495
_diffrn_reflns_av_unetI/netI     0.0442
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            120029
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.224
_diffrn_reflns_theta_min         2.213
_diffrn_source                   'fine focus sealed tube X-ray source'
_diffrn_source_current           '30 mA'
_diffrn_source_voltage           '50 kV'
_exptl_absorpt_coefficient_mu    0.339
_exptl_absorpt_correction_T_max  0.7465
_exptl_absorpt_correction_T_min  0.6775
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Krause <i>et al.</i>,  2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_description       plate
_exptl_crystal_F_000             860
_exptl_crystal_size_max          0.440
_exptl_crystal_size_mid          0.290
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.488
_refine_diff_density_min         -0.406
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 10201 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   -0.015(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1030
_refine_ls_number_reflns         30500
_refine_ls_number_restraints     233
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0552
_refine_ls_R_factor_gt           0.0379
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0421P)^2^+0.1915P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0826
_refine_ls_wR_factor_ref         0.0898
_reflns_number_gt                24850
_reflns_number_total             30500
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            bv4036sup1.cif
_cod_data_source_block           I
_cod_database_code               1562056
_cod_database_fobs_code          1562056
_shelx_estimated_absorpt_t_min   0.865
_shelx_estimated_absorpt_t_max   0.935
_shelx_hkl_checksum              80970
_shelx_res_checksum              5699