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_4117238
_publ_section_title
;
 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 rm
_chemical_formula_moiety         'C48 H80 O40, Sr, 2(Br), 3(H2 O)'
_chemical_formula_sum            'C48 H75 Br2 O46 Sr'
_chemical_formula_weight         1635.52
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           145
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  'P 32'
_symmetry_space_group_name_H-M   'P 32'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   17.4843(2)
_cell_length_b                   17.4843(2)
_cell_length_c                   22.5856(5)
_cell_measurement_temperature    100(2)
_cell_volume                     5979.42(16)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004; Sheldrick, 2003)'
_computing_molecular_graphics    'XP (Sheldrick, 1998)'
_computing_publication_material  'enCIFer (CCDC, 2004)'
_computing_structure_refinement  'XL (Sheldrick, 2001)'
_computing_structure_solution    'XS (Sheldrick, 2001)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker d8-APEX II CCD diffractometer'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1164
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31821
_diffrn_reflns_theta_full        64.71
_diffrn_reflns_theta_max         64.71
_diffrn_reflns_theta_min         2.92
_exptl_absorpt_coefficient_mu    2.932
_exptl_absorpt_correction_T_max  0.231
_exptl_absorpt_correction_T_min  0.215
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
Blessing, R. H. (1995) Acta Cryst. A51, 33-38.

Sheldrick, G. M. (2004) SADABS University of G\"ottingen, Germany.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_description       'octahedral shape'
_exptl_crystal_F_000             2517
_exptl_crystal_size_max          0.6
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_platon_squeeze_details
;
;
_refine_diff_density_max         1.491
_refine_diff_density_min         -3.360
_refine_diff_density_rms         0.180
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     894
_refine_ls_number_reflns         12077
_refine_ls_number_restraints     277
_refine_ls_restrained_S_all      1.021
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0899
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1646P)^2^+36.9463P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2337
_refine_ls_wR_factor_ref         0.2351
_reflns_number_gt                11942
_reflns_number_total             12077
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja208224f_si_004.cif
_cod_data_source_block           ql_srbr_0m
_cod_original_cell_volume        5979.41(16)
_cod_database_code               4117238