Two Large-Pore Metal‒Organic Frameworks Derived from a Single Polytopic Strut
Eryazici, Ibrahim; Farha, Omar K.; Hauser, Brad G.; Yazaydın, A. Özgür; Sarjeant, Amy A.; Nguyen, SonBinh T.; Hupp, Joseph T.; Crystal Growth & Design 12 (2012) 1075–; doi:10.1021/cg201520z

data_4505536
_publ_section_title
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 Two Large-Pore Metal--Organic Frameworks Derived from a Single Polytopic
 Strut
;
_journal_issue                   3
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1075
_journal_paper_doi               10.1021/cg201520z
_journal_volume                  12
_journal_year                    2012
_chemical_formula_moiety         'C24 H12 Cu O4'
_chemical_formula_sum            'C24 H12 Cu O4'
_chemical_formula_weight         427.88
_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     isomorph
_atom_sites_solution_secondary   difmap
_audit_creation_date             2011-07-01
_audit_creation_method
;
  Olex2 1.1
  (compiled 2011.02.15 svn.r1672, GUI svn.r3494)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            96
_cell_length_a                   63.515(5)
_cell_length_b                   63.515(5)
_cell_length_c                   63.515(5)
_cell_measurement_reflns_used    5031
_cell_measurement_temperature    225.0
_cell_measurement_theta_max      31.71
_cell_measurement_theta_min      3.62
_cell_volume                     256229(3)
_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
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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
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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  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution
'A short history of SHELX (Sheldrick, 2007)/Bruker'
_diffrn_ambient_temperature      225.0
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEXII 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  0.0000
_diffrn_reflns_av_unetI/netI     0.1306
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_limit_l_min       1
_diffrn_reflns_number            2600
_diffrn_reflns_theta_full        34.66
_diffrn_reflns_theta_max         34.66
_diffrn_reflns_theta_min         1.20
_diffrn_source                   microsource
_diffrn_source_current           0.65
_diffrn_source_power             0.02925
_diffrn_source_voltage           45.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.332
_exptl_absorpt_correction_T_max  0.9772
_exptl_absorpt_correction_T_min  0.9273
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Twinabs (Bruker)'
_exptl_crystal_colour            blue
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    0.266
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             20832
_exptl_crystal_size_max          0.231
_exptl_crystal_size_mid          0.211
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.029
_refine_ls_extinction_coef       0.0000017(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.862
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2600
_refine_ls_number_restraints     163
_refine_ls_restrained_S_all      0.951
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0727
_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^)+(0.1202P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1895
_refine_ls_wR_factor_ref         0.2013
_reflns_number_gt                1174
_reflns_number_total             2600
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg201520z_si_002.cif
_cod_data_source_block           n1150b
_cod_original_cell_volume        256229(61)
_cod_database_code               4505536
_smtbx_masks_special_details
;
 Diffuse, disordered solvent molecules could not be adequately modeled.  The
 solvent masking procedure in Olex2 (Acta Cryst. (1990). A46, 194-201) was 
 used to remove the electronic contribution from these solvents. The total
 potential solvent accessible void volume was 224169.5 Ang^3^ [87.5%] and the
 electron count / cell = 66889.8. As the exact solvent content is not known,
 the reported formula reflects only the atoms used in the refinement.
;