Designing Higher Surface Area Metal-Organic Frameworks: Are Triple Bonds Better Than Phenyls?
Omar K. Farha; Christopher E. Wilmer; Ibrahim Eryazici; Brad G. Hauser; Philip A. Parilla; Kevin O'Neill; Amy A. Sarjeant; SonBinh T. Nguyen; Randall Q. Snurr; Joseph T. Hupp; Journal of the American Chemical Society 134 (2012) 9860–9863; doi:10.1021/ja302623w

data_4118084
_publ_contact_author_name
;
;
_publ_section_title
;
 Designing Higher Surface Area Metal-Organic Frameworks: Are Triple Bonds
 Better Than Phenyls?
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9860
_journal_page_last               9863
_journal_paper_doi               10.1021/ja302623w
_journal_volume                  134
_journal_year                    2012
_chemical_formula_moiety         'C28 H8 Cu2 O10'
_chemical_formula_sum            'C28 H8 Cu2 O10'
_chemical_formula_weight         631.42
_chemical_name_systematic
;
 ? 
;
_space_group_crystal_system      cubic
_space_group_IT_number           225
_space_group_name_Hall           '-F 4 2 3'
_space_group_name_H-M_alt        'F m -3 m'
_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     dual
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-09-27
_audit_creation_method
;
  Olex2 1.1
  (compiled Sep  7 2011 21:07:27, GUI svn.r3853)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            48
_cell_length_a                   48.8930(16)
_cell_length_b                   48.8930(16)
_cell_length_c                   48.8930(16)
_cell_measurement_reflns_used    9961
_cell_measurement_temperature    225(2)
_cell_measurement_theta_max      49.76
_cell_measurement_theta_min      2.56
_cell_volume                     116880(7)
_computing_cell_refinement       'SAINT V7.23A (Bruker, 2005)'
_computing_data_collection       'APEX2 V2.1-4 (Bruker, 2007)'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_publication_material
;
O. V. Dolomanov, L. J. Bourhis, R. J. Gildea, J. A. K. Howard and H. Puschmann,
OLEX2: a complete structure solution, refinement and analysis program.
J. Appl. Cryst. (2009). 42, 339-341.
;
_computing_structure_refinement
;
XL, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_computing_structure_solution
;
XM, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_diffrn_ambient_temperature      225.04
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'MX optics'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0722
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_limit_h_max       41
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       43
_diffrn_reflns_limit_k_min       -44
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_number            25804
_diffrn_reflns_theta_full        50.38
_diffrn_reflns_theta_max         50.38
_diffrn_reflns_theta_min         1.81
_diffrn_source                   microsource
_diffrn_source_current           0.64
_diffrn_source_power             0.0286016
_diffrn_source_voltage           44.69
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.678
_exptl_absorpt_correction_T_max  0.7500
_exptl_absorpt_correction_T_min  0.6015
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2008/1 (Bruker,2008) was used for absorption correction.
R(int) was 0.1096 before and 0.0785 after correction.
The Ratio of minimum to maximum transmission is 0.8020.
The \l/2 correction factor is 0.0015.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    0.431
_exptl_crystal_description       prism
_exptl_crystal_F_000             15072
_exptl_crystal_size_max          0.242
_exptl_crystal_size_mid          0.188
_exptl_crystal_size_min          0.186
_refine_diff_density_max         0.325
_refine_diff_density_min         -0.372
_refine_diff_density_rms         0.041
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     110
_refine_ls_number_reflns         2965
_refine_ls_number_restraints     110
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0992
_refine_ls_R_factor_gt           0.0806
_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^)+(0.1663P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2519
_refine_ls_wR_factor_ref         0.2629
_reflns_number_gt                1843
_reflns_number_total             2965
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja302623w_si_001.cif
_cod_data_source_block           n1304
_cod_database_code               4118084
_smtbx_masks_special_details
;

The solvent masking procedure in Olex2 was used to remove the electronic
contributions from disordered solvent molecules in the pores of this structure.
The formula reported here includes only those atoms used in the refinement.

Total solvent accessible volume / cell = 94772.3 Ang^3^ [81.1%]
Total electron count / cell = 23811.1

;