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

data_7119151
_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 rm
_chemical_formula_moiety
'C18 H25 Na O12, 0.765(C3 H6 O), 0.5(H2 O), 0.734(O)' 
_chemical_formula_sum            'C20.29 H30.59 Na O14'
_chemical_formula_weight         1043.19
_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                 102.4297(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.6239(5)
_cell_length_b                   24.7720(17)
_cell_length_c                   14.6783(10)
_cell_measurement_reflns_used    9805
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      33.67
_cell_measurement_theta_min      2.85
_cell_volume                     2352.1(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      93(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0258
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       38
_diffrn_reflns_limit_k_min       -38
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            48209
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.682
_diffrn_reflns_theta_min         2.847
_exptl_absorpt_coefficient_mu    0.140
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6521
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rod
_exptl_crystal_F_000             1102
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.130
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.714
_refine_diff_density_min         -0.745
_refine_diff_density_rms         0.097
_refine_ls_abs_structure_details
; 
 Flack x determined using 7777 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.00(5)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.170
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     686
_refine_ls_number_reflns         18582
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0645
_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^)+(0.0561P)^2^+3.4862P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1633
_refine_ls_wR_factor_ref         0.1648
_reflns_Friedel_coverage         0.958
_reflns_Friedel_fraction_full    0.993
_reflns_Friedel_fraction_max     0.991
_reflns_number_gt                17769
_reflns_number_total             18582
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6cc03026b2.cif
_cod_data_source_block           p21**
_cod_depositor_comments
;

2023-11-22
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C40.59 H61.19 Na2 O28'
_cod_original_formula_weight         1043.19
_cod_original_formula_moiety
'2(C18 H25 Na O12), 1.531(C3 H6 O), H2 O, 1.469(O)' 
_cod_original_formula_units_Z            2
_cod_database_code               7119151
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.969
_shelx_estimated_absorpt_t_max   0.989
_shelx_res_checksum              52731
_shelx_hkl_checksum              69699