Highly Porous 4,8-Connected Metal-Organic Frameworks: Synthesis, Characterization, and Hydrogen Uptake
David J. Mihalcik; Teng Zhang; Liqing Ma; Wenbin Lin; Inorganic Chemistry 51 (2012) 2503–2508; doi:10.1021/ic2024296

data_4328415
_publ_section_title
;
 Highly Porous 4,8-Connected Metal-Organic Frameworks: Synthesis,
 Characterization, and Hydrogen Uptake
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2503
_journal_page_last               2508
_journal_paper_doi               10.1021/ic2024296
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C30 H6 Cu2 O11'
_chemical_formula_weight         669.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           21
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'C 2 2'
_symmetry_space_group_name_H-M   'C 2 2 2'
_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                   24.495(8)
_cell_length_b                   27.929(10)
_cell_length_c                   22.130(11)
_cell_measurement_reflns_used    155
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      23.88
_cell_measurement_theta_min      4.01
_cell_volume                     15140(11)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2129
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1616
_diffrn_reflns_theta_full        33.48
_diffrn_reflns_theta_max         33.48
_diffrn_reflns_theta_min         2.00
_exptl_absorpt_coefficient_mu    0.897
_exptl_absorpt_correction_T_max  0.9823
_exptl_absorpt_correction_T_min  0.7745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   TWINABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.587
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             2656
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.562
_refine_diff_density_min         -0.297
_refine_diff_density_rms         0.127
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.3(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.849
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         1616
_refine_ls_number_restraints     169
_refine_ls_restrained_S_all      0.832
_refine_ls_R_factor_all          0.1010
_refine_ls_R_factor_gt           0.0856
_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^)+(0.0700P)^2^+1.0031P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1804
_refine_ls_wR_factor_ref         0.1841
_reflns_number_gt                854
_reflns_number_total             1616
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic2024296_si_001_2.cif
_cod_data_source_block           MOF-2
_cod_database_code               4328415