Composite host lattices of 4,4'-sulfonyldibenzoate water/boric acid in two tetrapropylammonium inclusion compounds
Wu, Xiangxiang; Zeng, Huahui; Yang, Yunxia; Acta Crystallographica Section C 74 (2018) –; doi:10.1107/S2053229618011580

data_2021210
_publ_section_title
;
 Composite host lattices of 4,4'-sulfonyldibenzoate water/boric acid in
 two tetrapropylammonium inclusion compounds
;
_journal_coeditor_code           OV3113
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first
;
;
_journal_paper_doi               10.1107/S2053229618011580
_journal_volume                  74
_journal_year                    2018
_chemical_formula_iupac          '2C12 H28 N +, C14 H8 O6 S 2-, 2B H3 O3'
_chemical_formula_moiety         '2(C12 H28 N +), C14 H8 O6 S 2-, 2(B H3 O3)'
_chemical_formula_sum            'C38 H70 B2 N2 O12 S'
_chemical_formula_weight         800.64
_chemical_name_systematic
;
Bis(tetrapropylammonium) 4,4'-sulfonyldibenzoate bis(boric acid)
;
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.796(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.184(2)
_cell_length_b                   11.2494(9)
_cell_length_c                   15.9615(11)
_cell_measurement_reflns_used    2841
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      22.13
_cell_measurement_theta_min      2.39
_cell_volume                     4512.1(6)
_computing_cell_refinement
;
SMART (Bruker, 2004)
;
_computing_data_collection
;
SMART (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SHELXTL (Sheldrick, 2008)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0356
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            16098
_diffrn_reflns_theta_full        23.767
_diffrn_reflns_theta_max         23.767
_diffrn_reflns_theta_min         1.621
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.940
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.179
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.060
_refine_diff_density_max         0.316
_refine_diff_density_min         -0.309
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     557
_refine_ls_number_reflns         6866
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0498
_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^)+(0.0649P)^2^+0.8703P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1196
_refine_ls_wR_factor_ref         0.1444
_reflns_number_gt                4279
_reflns_number_total             6866
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ov3113sup1.cif
_cod_data_source_block           compound2
_cod_database_code               2021210
_shelx_estimated_absorpt_t_min   0.956
_shelx_estimated_absorpt_t_max   0.992
_shelx_hkl_checksum              63646
_shelx_res_checksum              83626
_cod_database_fobs_code 2021210