<i>N</i>,<i>N</i>,<i>N</i>-Triethylethanaminium 5,11,17,23-tetra-<i>tert</i>-butyl-25-cyanomethoxy-26,28-dihydroxy-27-oxido-2,8,14,20-tetrathiacalix[4]arene: a molecular salt
Omran, Omran A.; Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Mohamed, Alaa F.; IUCrData 1 (2016) x160115–; doi:10.1107/S2414314616001152

data_1542493
_publ_section_title
;
 <i>N</i>,<i>N</i>,<i>N</i>-Triethylethanaminium
 5,11,17,23-tetra-<i>tert</i>-butyl-25-cyanomethoxy-26,28-dihydroxy-27-oxido-2,8,14,20-tetrathiacalix[4]arene:
 a molecular salt
;
_journal_coeditor_code           SU4010
_journal_issue                   1
_journal_name_full               IUCrData
_journal_page_first              x160115
_journal_paper_doi               10.1107/S2414314616001152
_journal_volume                  1
_journal_year                    2016
_chemical_formula_iupac          'C8 H20 N +, C42 H48 N O4 S4 -'
_chemical_formula_moiety         'C8 H20 N +, C42 H48 N O4 S4 -'
_chemical_formula_sum            'C50 H68 N2 O4 S4'
_chemical_formula_weight         889.30
_chemical_name_systematic
;<i>N</i>,<i>N</i>,<i>N</i>-Triethylethanaminium
5,11,17,23-tetra-<i>tert</i>-butyl-25-cyanomethoxy-26,28-dihydroxy-27-oxido-2,8,14,20-tetrathiacalix[4]arene
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                90
_cell_angle_beta                 107.2940(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.7072(8)
_cell_length_b                   20.4462(8)
_cell_length_c                   12.8292(5)
_cell_measurement_reflns_used    9932
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      71.960
_cell_measurement_theta_min      4.208
_cell_volume                     5186.1(4)
_computing_cell_refinement
;
<i>SAINT</i> (Bruker, 2015)
;
_computing_data_collection
;
<i>APEX2</i> (Bruker, 2015)
;
_computing_data_reduction
;
<i>SAINT</i> (Bruker, 2015)
;
_computing_molecular_graphics
;
<i>DIAMOND</i> (Brandenburg & Putz, 2012) and Mercury (Macrae <i>et
al.</i>,  2008)
;
_computing_publication_material
;
<i>SHELXTL</i> (Sheldrick, 2008)
;
_computing_structure_refinement
;
<i>SHELXL2014</i> (Sheldrick, 2015b)
;
_computing_structure_solution
;
<i>SHELXT</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.4167
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 VENTURE PHOTON 100 CMOS'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            115328
_diffrn_reflns_theta_full        72.000
_diffrn_reflns_theta_max         72.178
_diffrn_reflns_theta_min         2.235
_exptl_absorpt_coefficient_mu    2.004
_exptl_absorpt_correction_T_max  0.73
_exptl_absorpt_correction_T_min  0.67
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>SADABS</i>; Bruker, 2015)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.139
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1912
_exptl_crystal_size_max          0.292
_exptl_crystal_size_mid          0.244
_exptl_crystal_size_min          0.164
_refine_diff_density_max         0.957
_refine_diff_density_min         -0.458
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     565
_refine_ls_number_reflns         10201
_refine_ls_number_restraints     48
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0462
_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^)+(0.0755P)^2^+4.1001P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1317
_refine_ls_wR_factor_ref         0.1360
_reflns_number_gt                9168
_reflns_number_total             10201
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            su4010sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 1542493.cif.'
_cod_database_code               1542493
_cod_database_fobs_code          1542493
_shelx_estimated_absorpt_t_min   0.592
_shelx_estimated_absorpt_t_max   0.735
_shelx_hkl_checksum              64391
_shelx_res_checksum              5784