Bis(5-<i>tert</i>-butyl-2-hydroxy-3-methylbenzyl)(6-hydroxyhexyl)ammonium chloride monohydrate, an anion receptor complex
Sopo, Harri; Sillanpää, Reijo; Acta Crystallographica Section C 63 (2007) o386–o388; doi:10.1107/S0108270107023797

data_2016030
_publ_section_title
;
 Bis(5-<i>tert</i>-butyl-2-hydroxy-3-methylbenzyl)(6-hydroxyhexyl)ammonium
 chloride monohydrate, an anion receptor complex
;
_journal_coeditor_code           GA3048
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o386
_journal_page_last               o388
_journal_paper_doi               10.1107/S0108270107023797
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C30 H48 N O3 +, Cl1 -, H2 O'
_chemical_formula_moiety         'C30 H48 N O3 +, Cl1 -, H2 O'
_chemical_formula_sum            'C30 H50 Cl N O4'
_chemical_formula_weight         524.16
_chemical_name_systematic
;
<i>N</i>,<i>N</i>-Bis(5-<i>tert</i>-butyl-2-hydroxy-3-methylbenzyl)-<i>N</i>-
(6-hydroxyhexyl)ammonium chloride monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.306(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.3064(2)
_cell_length_b                   25.5909(9)
_cell_length_c                   13.0271(4)
_cell_measurement_reflns_used    5868
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.103
_cell_measurement_theta_min      2.91
_cell_volume                     3102.48(16)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_collection       'Collect (Nonius, 1998)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Altomare <i>et al.</i>,  1999)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device       '95mm CCD camera on \k-goniostat'
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  'horizonally mounted graphite crystal'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0320
_diffrn_reflns_av_sigmaI/netI    0.0509
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10477
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.12
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.122
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1144
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.473
_refine_diff_density_min         -0.303
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         6003
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0784
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0409P)^2^+2.1407P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1076
_refine_ls_wR_factor_ref         0.1204
_reflns_number_gt                4396
_reflns_number_total             6003
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ga3048.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C30 H50 Cl1 N O4'
_cod_database_code               2016030
_cod_database_fobs_code          2016030