Nontoxic and renewable metal‒organic framework based on α-cyclodextrin with efficient drug delivery
Sha, Jing-Quan; Zhong, Xiao-Hua; Wu, Lian-He; Liu, Guo-Dong; Sheng, Ning; RSC Advances 6 (2016) 82977–; doi:10.1039/C6RA16549D

data_7236249
_publ_section_title
;
 Nontoxic and renewable metal--organic framework based on \a-cyclodextrin
 with efficient drug delivery
;
_journal_issue                   86
_journal_name_full               'RSC Advances'
_journal_page_first              82977
_journal_paper_doi               10.1039/C6RA16549D
_journal_volume                  6
_journal_year                    2016
_chemical_formula_moiety         'C72 H26 K3 O60, 7(H2 O)'
_chemical_formula_sum            'C72 H40 K3 O67'
_chemical_formula_weight         2094.34
_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'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-05-08 deposited with the CCDC.
2016-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 118.69
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.813
_cell_length_b                   33.186
_cell_length_c                   13.971
_cell_measurement_reflns_used    15214
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.999
_cell_measurement_theta_min      3.363
_cell_volume                     5618.028
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.822
_diffrn_measured_fraction_theta_max 0.822
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0297
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.822
_diffrn_reflns_Laue_measured_fraction_max 0.822
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            15214
_diffrn_reflns_point_group_measured_fraction_full 0.600
_diffrn_reflns_point_group_measured_fraction_max 0.600
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         3.363
_diffrn_source                   'sealed tube'
_exptl_absorpt_coefficient_mu    0.220
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.238
_exptl_crystal_description       block
_exptl_crystal_F_000             2130
_refine_diff_density_max         1.093
_refine_diff_density_min         -0.553
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details
;
 Flack x determined using 2737 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.81(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1279
_refine_ls_number_reflns         19801
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0800
_refine_ls_R_factor_gt           0.0750
_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^)+(0.1712P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2096
_refine_ls_wR_factor_ref         0.2170
_reflns_Friedel_coverage         0.434
_reflns_Friedel_fraction_full    0.370
_reflns_Friedel_fraction_max     0.370
_reflns_number_gt                10460
_reflns_number_total             19801
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra16549d2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        5618.027
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7236249
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              36113
_platon_squeeze_void_probe_radius 1.20