Crystal structure of tetrabutylammonium 4-aminobenzenesulfonate 2/3 hydrate, C22H42N2O3S · 2/3 H2O
Cai, Yuanyuan; Sun, Ning; Zeitschrift für Kristallographie - New Crystal Structures 231 (2016) 827–829; doi:10.1515/ncrs-2015-0283

data_8107019
_publ_section_title
;
 Crystal structure of tetrabutylammonium 4-aminobenzenesulfonate 2/3
 hydrate, C22H42N2O3S &#x00B7; 2/3 H2O
;
_journal_issue                   3
_journal_name_full
'Zeitschrift f\"ur Kristallographie - New Crystal Structures'
_journal_page_first              827
_journal_page_last               829
_journal_paper_doi               10.1515/ncrs-2015-0283
_journal_volume                  231
_journal_year                    2016
_chemical_formula_moiety         'C16 H36 N, C6 H6 N O3 S, 0.667 H2 O'
_chemical_formula_sum            'C22 H43.33 N2 O3.67 S'
_chemical_formula_weight         426.65
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_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
_cell_angle_alpha                90
_cell_angle_beta                 91.1880(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.52730(10)
_cell_length_b                   14.8850(2)
_cell_length_c                   17.5820(2)
_cell_measurement_reflns_used    4412
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.86
_cell_measurement_theta_min      2.32
_cell_volume                     2492.84(5)
_computing_cell_refinement       'Bruker SMART [10]'
_computing_data_collection       'Bruker SMART [10]'
_computing_data_reduction        'Bruker SAINT [10]'
_computing_molecular_graphics    'Bruker SHELXTL [10]'
_computing_publication_material  'Bruker SHELXTL [10]'
_computing_structure_refinement  'ShelXL [9]'
_computing_structure_solution    'Bruker SHELXTL [10]'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0213
_diffrn_reflns_av_sigmaI/netI    0.0317
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            15237
_diffrn_reflns_theta_full        27.57
_diffrn_reflns_theta_max         27.57
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    0.156
_exptl_absorpt_correction_T_max  0.977
_exptl_absorpt_correction_T_min  0.972
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.348
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         5669
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.020
_refine_ls_R_factor_all          0.0843
_refine_ls_R_factor_gt           0.0526
_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^)+(0.0620P)^2^+0.9781P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1278
_refine_ls_wR_factor_ref         0.1459
_reflns_number_gt                3814
_reflns_number_total             5669
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            suppl_ncrs-2015-0283_suppl.cif
_cod_data_source_block           090403c_0m
_cod_original_sg_symbol_H-M      'P2(1)/c  '
_cod_database_code               8107019