Crystal structure of a two-dimensional metal‒organic framework assembled from lithium(I) and γ-cyclodextrin
Krukle-Berzina, Kristine; Belyakov, Sergey; Mishnev, Anatoly; Shubin, Kirill; Acta Crystallographica Section E 76 (2020) 349–353; doi:10.1107/S2056989020001942

data_2243286
_publ_section_title
;
 Crystal structure of a two-dimensional metal--organic framework assembled
 from lithium(I) and \g-cyclodextrin
;
_journal_coeditor_code           WM5534
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              349
_journal_page_last               353
_journal_paper_doi               10.1107/S2056989020001942
_journal_volume                  76
_journal_year                    2020
_chemical_absolute_configuration rmad
_chemical_formula_iupac          '[Li2 (C48 H79 O40)2 (H2 O)3], 15H2 O'
_chemical_formula_sum            'C96 H194 Li2 O98'
_chemical_formula_weight         2930.26
_chemical_name_systematic
'<i>catena</i>-Poly[[[diaqualithium]-\m-\g-cyclodextrin(1-)-[aqualithium]-\m-\g-cyclodextrin(1-)] pentadecahydrate]'
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2017/1
_cell_angle_alpha                117.0411(10)
_cell_angle_beta                 96.8906(9)
_cell_angle_gamma                96.8281(10)
_cell_formula_units_Z            1
_cell_length_a                   15.00386(18)
_cell_length_b                   17.0413(2)
_cell_length_c                   17.64915(15)
_cell_measurement_reflns_used    50853
_cell_measurement_temperature    160(2)
_cell_measurement_theta_max      76.2330
_cell_measurement_theta_min      3.7320
_cell_volume                     3912.77(9)
_computing_cell_refinement
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlisPro (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009) and MERCURY (Macrae <i>et
al.</i>,  2020)
;
_computing_publication_material
;
publCIF (Westrip, 2010)
;
_computing_structure_refinement
;
<i>OLEX2</i> (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_solution
;
<i>SHELXT2014/4</i> (Sheldrick, 2015a)
;
_diffrn_ambient_temperature      160(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0410
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            73131
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         76.585
_diffrn_reflns_theta_min         2.969
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88148
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlisPro</i>; Rigaku OD, 2018)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_description       block
_exptl_crystal_F_000             1545
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.520
_refine_diff_density_min         -0.444
_refine_ls_abs_structure_details
;
Flack <i>x</i> determined using 7110 quotients
[(<i>I</i>^+^)-(<i>I</i>^-^)]/[(<i>I</i>^+^)+(<i>I</i>^-^)]
(Parsons <i>et al.</i>,  2013)
;
_refine_ls_abs_structure_Flack   0.07(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1881
_refine_ls_number_reflns         24072
_refine_ls_number_restraints     1760
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0458
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0977P)^2^+0.4036P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1302
_refine_ls_wR_factor_ref         0.1327
_reflns_number_gt                22828
_reflns_number_total             24072
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            wm5534sup1.cif
_cod_data_source_block           I
_cod_original_cell_volume        3912.77(8)
_cod_database_code               2243286
_shelx_hkl_checksum              86679
_shelx_res_checksum              81552
_shelx_fab_checksum              7653
_cod_database_fobs_code 2243286