Bis(mefloquinium) butanedioate ethanol monosolvate: crystal structure and Hirshfeld surface analysis
Wardell, James L.; Jotani, Mukesh M.; Tiekink, Edward R. T.; Acta Crystallographica Section E 75 (2019) 1162–1168; doi:10.1107/S2056989019009654

data_2243018
_publ_section_title
;
 Bis(mefloquinium) butanedioate ethanol monosolvate: crystal structure and
 Hirshfeld surface analysis
;
_journal_coeditor_code           HB7838
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              1162
_journal_page_last               1168
_journal_paper_doi               10.1107/S2056989019009654
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          '2C17 H17 F6 N2 O +, C4 H4 O4 2-, C2 H6 O'
_chemical_formula_moiety         '2(C17 H17 F6 N2 O +), C4 H4 O4 2-, C2 H6 O'
_chemical_formula_sum            'C40 H44 F12 N4 O7'
_chemical_formula_weight         920.79
_chemical_name_common
;
Bis(mefloquinium) butanedioate ethanol monosolvate
;
_chemical_name_systematic
;
2-{[2,8-Bis(trifluoromethyl)quinolin-4-yl](hydroxy)methyl}piperidin-1-ium
butanedioate ethanol 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'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                100.7450(10)
_cell_angle_beta                 93.830(2)
_cell_angle_gamma                98.497(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0405(2)
_cell_length_b                   14.6482(4)
_cell_length_c                   14.6547(4)
_cell_measurement_reflns_used    32862
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      2.91
_cell_volume                     2084.42(9)
_computing_cell_refinement
;
DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)
;
_computing_data_collection
;
COLLECT (Hooft, 1998)
;
_computing_data_reduction
;
DENZO (Otwinowski & Minor, 1997) and COLLECT (Hooft, 1998)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and DIAMOND (Brandenburg,
2006)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type
;
Bruker--Nonius Roper CCD camera on \k-goniostat
;
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker--Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0849
_diffrn_reflns_av_unetI/netI     0.0660
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            42885
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.551
_diffrn_reflns_theta_min         2.938
_exptl_absorpt_coefficient_mu    0.135
_exptl_absorpt_correction_T_max  1.000000
_exptl_absorpt_correction_T_min  0.848732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>;Sheldrick, 2007)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_description       plate
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.600
_refine_diff_density_min         -0.579
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     590
_refine_ls_number_reflns         9543
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1166
_refine_ls_R_factor_gt           0.0741
_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^)+(0.0525P)^2^+4.9226P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1561
_refine_ls_wR_factor_ref         0.1797
_reflns_number_gt                6505
_reflns_number_total             9543
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            hb7838sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        2084.41(9)
_cod_database_code               2243018
_cod_database_fobs_code          2243018
_shelx_estimated_absorpt_t_min   0.945
_shelx_estimated_absorpt_t_max   0.996
_shelx_hkl_checksum              94397
_shelx_res_checksum              76027