Calix[4]arene-based metal-organic frameworks: towards hierarchically porous materials
Sean P. Bew; Andrew D. Burrows; Tina Duren; Mary F. Mahon; Peyman Z. Moghadam; Viorica M. Sebestyen; Sean Thurston; Chem.Commun. 48 (2012) 4824–; doi:10.1039/c2cc30988b

data_7107658
_publ_section_title
;
 Calix[4]arene-based metal-organic frameworks: towards hierarchically
 porous materials
;
_journal_name_full               Chem.Commun.
_journal_page_first              4824
_journal_paper_doi               10.1039/c2cc30988b
_journal_volume                  48
_journal_year                    2012
_chemical_formula_sum            'C96 H125 Co2.5 N4 O23'
_chemical_formula_weight         1850.32
_chemical_name_systematic
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?
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_symmetry_space_group_name_Hall  '-P 1'
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                104.894(3)
_cell_angle_beta                 89.547(3)
_cell_angle_gamma                92.223(2)
_cell_formula_units_Z            2
_cell_length_a                   13.7658(3)
_cell_length_b                   16.0409(5)
_cell_length_c                   22.3491(10)
_cell_measurement_reflns_used    9254
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.5238
_cell_measurement_theta_min      2.9237
_cell_volume                     4765.6(3)
_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
;
_computing_molecular_graphics    'ORTEX (P.McArdle 1995)'
_computing_publication_material  'SHELXL-97/2 (Sheldrick 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 10.3795
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type
;
Goniometer Xcalibur, detector: Atlas (Gemini ultra Mo)
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_av_sigmaI/netI    0.1159
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31341
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.93
_exptl_absorpt_coefficient_mu    0.505
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84060
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.34d (release 27-02-2009 CrysAlis171 .NET)
(compiled Feb 27 2009,15:38:38)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
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_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.289
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       tabloid
_exptl_crystal_F_000             1961
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
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_platon_squeeze_details
;
;
_refine_diff_density_max         1.523
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.099
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.907
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1044
_refine_ls_number_reflns         18857
_refine_ls_number_restraints     98
_refine_ls_restrained_S_all      0.927
_refine_ls_R_factor_all          0.1369
_refine_ls_R_factor_gt           0.0775
_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^)+(0.1416P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2103
_refine_ls_wR_factor_ref         0.2299
_reflns_number_gt                9096
_reflns_number_total             18857
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc30988b.txt
_cod_data_source_block           p10adb2
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C96 H125 Co2.50 N4 O23'
_cod_database_code               7107658