Isoreticular Expansion of Metal-Organic Frameworks with Triangular and Square Building Units and the Lowest Calculated Density for Porous Crystals
Hiroyasu Furukawa; Yong Bok Go; Nakeun Ko; Young Kwan Park; Fernando J. Uribe-Romo; Jaheon Kim; Michael O'Keeffe; Omar M. Yaghi; Inorganic Chemistry 50 (2011) 9147–9152; doi:10.1021/ic201376t

data_4326298
_publ_contact_author_address
;Center for Reticular Chemistry at the California NanoSystems Institute
Department of Chemistry and Biochemistry
University of California-Los Angeles 
607 East Charles E. Young Drive, Los Angeles, CA 90095
;
_publ_contact_author_email       yaghi@chem.ucla.edu
_publ_contact_author_name        'Omar M. Yaghi'
_publ_contact_author_phone       310-206-0398
_publ_section_title
;
 Isoreticular Expansion of Metal-Organic Frameworks with Triangular and
 Square Building Units and the Lowest Calculated Density for Porous
 Crystals
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              9147
_journal_page_last               9152
_journal_paper_doi               10.1021/ic201376t
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C54 H36 Cu3 O15'
_chemical_formula_weight         1115.45
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           223
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 4n 2 3'
_symmetry_space_group_name_H-M   'P m -3 n'
_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            4
_cell_length_a                   27.4719(14)
_cell_length_b                   27.4719(14)
_cell_length_c                   27.4719(14)
_cell_measurement_reflns_used    5691
_cell_measurement_temperature    258(2)
_cell_measurement_theta_max      25.9
_cell_measurement_theta_min      2.34
_cell_volume                     20733.2(18)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker XP'
_computing_publication_material  'Bruker XCIF'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      258(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'SMART APEX CCD'
_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  0.1406
_diffrn_reflns_av_sigmaI/netI    0.0665
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -36
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       35
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            124181
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.66
_diffrn_standards_decay_%        none
_exptl_absorpt_coefficient_mu    0.322
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.325862
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    0.357
_exptl_crystal_description       block
_exptl_crystal_F_000             2268
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.23
_platon_squeeze_details          ' ?'
_refine_diff_density_max         0.356
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.984
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     61
_refine_ls_number_reflns         4545
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.984
_refine_ls_R_factor_all          0.1836
_refine_ls_R_factor_gt           0.0623
_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^)+(0.0792P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1358
_refine_ls_wR_factor_ref         0.1788
_reflns_number_gt                2065
_reflns_number_total             4545
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic201376t_si_002_2.cif
_cod_data_source_block           cubtb
_cod_database_code               4326298