A saccharide-based crystalline sponge for hydrophilic guests
Guo-Hong Ning; Kazuki Matsumura; Yasuhide Inokuma; Makoto Fujita; Chem.Commun. 52 (2016) 7013–; doi:

data_7119148
_publ_section_title
;
 A saccharide-based crystalline sponge for hydrophilic guests
;
_journal_name_full               Chem.Commun.
_journal_page_first              7013
_journal_volume                  52
_journal_year                    2016
_chemical_absolute_configuration rmad
_chemical_formula_moiety
;
2(C18 H25 Na O12), 1.042(C4 H10 O), H2 O, 1.958(O)
;
_chemical_formula_sum            'C40.17 H62.43 Na2 O28'
_chemical_formula_weight         1039.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-03-28 deposited with the CCDC.
2016-05-03 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.224(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.60580(10)
_cell_length_b                   24.8860(4)
_cell_length_c                   14.6272(3)
_cell_measurement_reflns_used    13750
_cell_measurement_temperature    90(2)
_cell_measurement_theta_max      71.98
_cell_measurement_theta_min      3.09
_cell_volume                     2350.08(9)
_computing_cell_refinement       'Rigaku RAPID AUTO'
_computing_data_collection       'Rigaku RAPID AUTO'
_computing_data_reduction        'Rigaku RAPID AUTO'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.934
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0386
_diffrn_reflns_Laue_measured_fraction_full 0.965
_diffrn_reflns_Laue_measured_fraction_max 0.934
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14173
_diffrn_reflns_point_group_measured_fraction_full 0.777
_diffrn_reflns_point_group_measured_fraction_max 0.743
_diffrn_reflns_theta_full        67.687
_diffrn_reflns_theta_max         72.215
_diffrn_reflns_theta_min         3.091
_exptl_absorpt_coefficient_mu    1.229
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5404
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.469
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1099
_exptl_crystal_size_max          0.540
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.622
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.073
_refine_ls_abs_structure_details
;
 Flack x determined using 2224 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.07(6)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     702
_refine_ls_number_reflns         6889
_refine_ls_number_restraints     54
_refine_ls_restrained_S_all      1.063
_refine_ls_R_factor_all          0.0530
_refine_ls_R_factor_gt           0.0506
_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^)+(0.0967P)^2^+1.5687P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1387
_refine_ls_wR_factor_ref         0.1456
_reflns_Friedel_coverage         0.553
_reflns_Friedel_fraction_full    0.580
_reflns_Friedel_fraction_max     0.543
_reflns_number_gt                6567
_reflns_number_total             6889
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc03026b2.cif
_cod_data_source_block           SP
_cod_database_code               7119148
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.557
_shelx_estimated_absorpt_t_max   0.941
_shelx_res_checksum              46917
_shelx_hkl_checksum              38071