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_2021209
_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-, H2 O'
_chemical_formula_moiety         '2(C12 H28 N +), C14 H8 O6 S 2-, H2 O'
_chemical_formula_sum            'C38 H66 N2 O7 S'
_chemical_formula_weight         694.98
_chemical_name_systematic
;
Bis(tetrapropylammonium) 4,4'-sulfonyldibenzoate dihydrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                96.303(2)
_cell_angle_beta                 97.731(2)
_cell_angle_gamma                97.049(2)
_cell_formula_units_Z            2
_cell_length_a                   9.2201(4)
_cell_length_b                   9.3675(3)
_cell_length_c                   24.2874(9)
_cell_measurement_reflns_used    6400
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      2.47
_cell_volume                     2045.83(14)
_computing_cell_refinement
;
SMART (Bruker, 2004)
;
_computing_data_collection
;
SMART (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_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 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0180
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            16331
_diffrn_reflns_theta_full        25.007
_diffrn_reflns_theta_max         25.007
_diffrn_reflns_theta_min         2.251
_exptl_absorpt_coefficient_mu    0.125
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_description       block
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.510
_exptl_crystal_size_mid          0.410
_exptl_crystal_size_min          0.120
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.215
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     439
_refine_ls_number_reflns         7187
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0636
_refine_ls_R_factor_gt           0.0497
_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^)+(0.0940P)^2^+0.2759P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1523
_refine_ls_wR_factor_ref         0.1660
_reflns_number_gt                5608
_reflns_number_total             7187
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ov3113sup1.cif
_cod_data_source_block           compound1
_cod_original_cell_volume        2045.82(13)
_cod_database_code               2021209
_shelx_estimated_absorpt_t_min   0.939
_shelx_estimated_absorpt_t_max   0.985
_shelx_hkl_checksum              6274
_shelx_res_checksum              82540
_cod_database_fobs_code 2021209