A stepwise transition from microporosity to mesoporosity in metal‒organic frameworks by thermal treatment
Yuan, Daqiang; Zhao, Dan; Timmons, Daren J.; Zhou, Hong-Cai; Chemical Science 2 (2011) 103–; doi:10.1039/c0sc00320d

data_1515672
_publ_section_title
;
 A stepwise transition from microporosity to mesoporosity in
 metal--organic frameworks by thermal treatment
;
_journal_issue                   1
_journal_name_full               'Chemical Science'
_journal_page_first              103
_journal_paper_doi               10.1039/c0sc00320d
_journal_volume                  2
_journal_year                    2011
_chemical_formula_moiety         '12(C10 H2 Cd O5 S2), Cd O6H10'
_chemical_formula_sum            'C120 H60 Cd13 O66 S24'
_chemical_formula_weight         4788.32
_chemical_name_systematic
;
?
;
_space_group_IT_number           226
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4a 2 3'
_symmetry_space_group_name_H-M   'F m -3 c'
_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                90.00
_cell_formula_units_Z            8
_cell_length_a                   39.2048(18)
_cell_length_b                   39.2048(18)
_cell_length_c                   39.2048(18)
_cell_measurement_reflns_used    7361
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.084
_cell_measurement_theta_min      2.324
_cell_volume                     60258(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0984
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -51
_diffrn_reflns_limit_k_max       51
_diffrn_reflns_limit_k_min       -51
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            102342
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         1.04
_exptl_absorpt_coefficient_mu    1.111
_exptl_absorpt_correction_T_max  0.8600
_exptl_absorpt_correction_T_min  0.8423
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.056
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             18528
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.848
_refine_diff_density_min         -1.265
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.152
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     88
_refine_ls_number_reflns         3156
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0648
_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^)+(0.0726P)^2^+1295.1710P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1561
_refine_ls_wR_factor_ref         0.1621
_reflns_number_gt                2957
_reflns_number_total             3156
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c0sc00320d.txt
_cod_data_source_block           Cd-fresh
_cod_database_code               1515672