Interplay of noncovalent interactions in antiseptic quaternary ammonium surfactant Miramistin
Dolgushin, Fedor M.; Goloveshkin, Alexander S.; Ananyev, Ivan V.; Osintseva, Svetlana V.; Torubaev, Yury V.; Krylov, Sergey S.; Golub, Alexandre S.; Acta Crystallographica Section C 75 (2019) 402–411; doi:10.1107/S2053229619002961

data_2021532
_publ_section_title
;
 Interplay of noncovalent interactions in antiseptic quaternary ammonium
 surfactant Miramistin
;
_journal_coeditor_code           CU3137
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              402
_journal_page_last               411
_journal_paper_doi               10.1107/S2053229619002961
_journal_volume                  75
_journal_year                    2019
_chemical_formula_iupac          'C26 H47 N2 O +, Cl -, H2 O'
_chemical_formula_moiety         'C26 H47 N2 O +, Cl -, H2 O'
_chemical_formula_sum            'C26 H49 Cl N2 O2'
_chemical_formula_weight         457.12
_chemical_name_systematic
;
Benzyldimethyl{3-[(1-oxotetradecyl)amino]propyl}ammonium chloride monohydrate
;
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.8980(5)
_cell_length_b                   13.0356(8)
_cell_length_c                   46.455(3)
_cell_measurement_reflns_used    6202
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26.09
_cell_measurement_theta_min      2.45
_cell_volume                     5388.4(6)
_computing_cell_refinement
;
SAINT (Bruker, 2012)
;
_computing_data_collection
;
APEX2 (Bruker, 2012)
;
_computing_data_reduction
;
SAINT (Bruker, 2012)
;
_computing_molecular_graphics
;
SHELXTL (Bruker, 2012) and
Mercury (Macrae <i>et al.</i>,  2008)
;
_computing_publication_material
;
SHELXTL (Bruker, 2012)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0668
_diffrn_reflns_av_unetI/netI     0.0365
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       61
_diffrn_reflns_limit_l_min       -61
_diffrn_reflns_number            50944
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.999
_diffrn_reflns_theta_min         1.753
_exptl_absorpt_coefficient_mu    0.165
_exptl_absorpt_correction_T_max  0.987
_exptl_absorpt_correction_T_min  0.912
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2012)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.127
_exptl_crystal_description       prism
_exptl_crystal_F_000             2016
_exptl_crystal_size_max          0.320
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.558
_refine_diff_density_min         -0.242
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     295
_refine_ls_number_reflns         6501
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0723
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0465P)^2^+2.8492P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1061
_refine_ls_wR_factor_ref         0.1224
_reflns_number_gt                4794
_reflns_number_total             6501
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            cu3137sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2021532.cif.'
_cod_database_code               2021532
_cod_database_fobs_code          2021532
_shelx_estimated_absorpt_t_min   0.949
_shelx_estimated_absorpt_t_max   0.987
_shelx_hkl_checksum              56326
_shelx_res_checksum              12345