Pressure-Responsive Curvature Change of a "Rigid" Geodesic Ligand in a (3,24)-Connected Mesoporous Metal-Organic Framework
Daqiang Yuan; Dan Zhao; Hong-Cai Zhou; Inorganic Chemistry 50 (2011) 10528–10530; doi:10.1021/ic201744n

data_4326734
_publ_section_title
;
 Pressure-Responsive Curvature Change of a "Rigid" Geodesic Ligand in a
 (3,24)-Connected Mesoporous Metal-Organic Framework
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10528
_journal_page_last               10530
_journal_paper_doi               10.1021/ic201744n
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C44 H28 Cu2 O10'
_chemical_formula_sum            'C44 H28 Cu2 O10'
_chemical_formula_weight         843.79
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_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            48
_cell_length_a                   56.607(6)
_cell_length_b                   56.607
_cell_length_c                   56.607
_cell_measurement_reflns_used    9754
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      10.934
_cell_measurement_theta_min      2.164
_cell_volume                     181389(19)
_computing_cell_refinement       'SAINT+ ver. (Bruker, 2001)'
_computing_data_collection       'APEX2  (Bruker, 2008)'
_computing_data_reduction        'SAINT+ ver. (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX II CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         15ID-B
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.2329
_diffrn_reflns_av_sigmaI/netI    0.0978
_diffrn_reflns_limit_h_max       59
_diffrn_reflns_limit_h_min       -57
_diffrn_reflns_limit_k_max       59
_diffrn_reflns_limit_k_min       -47
_diffrn_reflns_limit_l_max       59
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            213968
_diffrn_reflns_theta_full        12.50
_diffrn_reflns_theta_max         12.50
_diffrn_reflns_theta_min         0.59
_exptl_absorpt_coefficient_mu    0.157
_exptl_absorpt_correction_T_max  0.9906
_exptl_absorpt_correction_T_min  0.9860
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.371
_exptl_crystal_description       prism
_exptl_crystal_F_000             20640
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_platon_squeeze_details
;
;
_refine_diff_density_max         0.790
_refine_diff_density_min         -0.898
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.129
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     164
_refine_ls_number_reflns         5238
_refine_ls_number_restraints     32
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.1602
_refine_ls_R_factor_gt           0.1186
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1765P)^2^+462.6130P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2971
_refine_ls_wR_factor_ref         0.3156
_reflns_number_gt                3648
_reflns_number_total             5238
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201744n_si_002.cif
_cod_data_source_block           PCN69
_cod_original_cell_volume        181393(18)
_cod_database_code               4326734