Nanoporous Carbohydrate Metal-Organic Frameworks
Ross S. Forgan; Ronald A. Smaldone; Jeremiah J. Gassensmith; Hiroyasu Furukawa; David B. Cordes; Qiaowei Li; Christopher E. Wilmer; Youssry Y. Botros; Randall Q. Snurr; Alexandra M. Z. Slawin; J. Fraser Stoddart; Journal of the American Chemical Society 134 (2012) 406–417; doi:10.1021/ja208224f

data_4117236
_publ_section_title
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 Nanoporous Carbohydrate Metal-Organic Frameworks
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              406
_journal_page_last               417
_journal_paper_doi               10.1021/ja208224f
_journal_volume                  134
_journal_year                    2012
_chemical_absolute_configuration syn
_chemical_formula_moiety     'C48 H80 O40, Na +, 0.5(C H4 O), H O -, 3.5(H2 O)'
_chemical_formula_sum            'C48.5 H90 Na O45'
_chemical_formula_weight         1416.19
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           1
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  'P 1'
_symmetry_space_group_name_H-M   'P 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.401(4)
_cell_angle_beta                 97.417(8)
_cell_angle_gamma                97.631(9)
_cell_formula_units_Z            2
_cell_length_a                   15.095(5)
_cell_length_b                   16.824(5)
_cell_length_c                   17.090(5)
_cell_measurement_reflns_used    13339
_cell_measurement_temperature    93(2)
_cell_measurement_theta_max      28.0915
_cell_measurement_theta_min      1.7020
_cell_volume                     4264(2)
_computing_cell_refinement       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_collection       'CrystalClear (Rigaku Corp., 2004)'
_computing_data_reduction        'CrystalClear (Rigaku Corp., 2004)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      93(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_detector
; 
Saturn70 (2x2 bin mode) 
;
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_sigmaI/netI    0.0434
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            43652
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.43
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    0.103
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8838
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.103
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1504
_exptl_crystal_size_max          0.1200
_exptl_crystal_size_mid          0.1200
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         2.050
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.220
_refine_ls_extinction_coef       0.115(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.480
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1722
_refine_ls_number_reflns         15530
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.480
_refine_ls_R_factor_all          0.1255
_refine_ls_R_factor_gt           0.1224
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3235
_refine_ls_wR_factor_ref         0.3270
_reflns_number_gt                14874
_reflns_number_total             15530
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja208224f_si_001.cif
_cod_data_source_block           2NaOH.CD
_cod_depositor_comments
;

2023-09-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C97 H180 Na2 O90'
_cod_original_formula_weight         2832.39
_cod_original_formula_moiety         'C96 H166 O83 Na2, C H4 O, 2(H O), 4(H2 O)'
_cod_original_formula_units_Z            1
_cod_original_cell_volume        4265(2)
_cod_database_code               4117236