Flexible (Breathing) Interpenetrated Metal-Organic Frameworks for CO2 Separation Applications
Praveen K. Thallapally; Jian Tian; Motkuri Radha Kishan; Carlos A. Fernandez; Scott J. Dalgarno; Peter B. McGrail; John E. Warren; Jerry L. Atwood; Journal of the American Chemical Society 130 (2008) 16842–16843; doi:10.1021/ja806391k

data_4108827
_publ_contact_author_address
;      
   Energy and Environment Division
Pacific Northwest National Laboratory
Richland, WA 99352
   USA
;
_publ_contact_author_email       praveen.thallapally@pnl.gov
_publ_contact_author_fax         '+1 (509)371 7249'
_publ_contact_author_name        'Praveen K. Thallapally'
_publ_contact_author_phone       '+1 (509)371 7183'
_publ_section_title
;
 Flexible (Breathing) Interpenetrated Metal-Organic Frameworks for CO2
 Separation Applications
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16842
_journal_page_last               16843
_journal_paper_doi               10.1021/ja806391k
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C94 H81.5 N7 O30 Zn4'
_chemical_formula_weight         2050.64
_chemical_name_common            tetrakis[4-(carboxyphenyl)oxamethyl]methane
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 96.874(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.048(3)
_cell_length_b                   19.537(2)
_cell_length_c                   30.521(4)
_cell_measurement_temperature    296(2)
_cell_volume                     11868(3)
_computing_molecular_graphics    X-Seed
_computing_publication_material  X-seed
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_wavelength     0.67100
_diffrn_reflns_av_R_equivalents  0.0451
_diffrn_reflns_av_sigmaI/netI    0.0515
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            30339
_diffrn_reflns_theta_full        23.00
_diffrn_reflns_theta_max         23.00
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    0.866
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_description       Needle
_exptl_crystal_F_000             4218
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.413
_refine_diff_density_min         -0.601
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.793
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         9734
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.796
_refine_ls_R_factor_all          0.0969
_refine_ls_R_factor_gt           0.0800
_refine_ls_shift/su_max          1.906
_refine_ls_shift/su_mean         0.062
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2392
_refine_ls_wR_factor_ref         0.2482
_reflns_number_gt                7766
_reflns_number_total             9734
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja806391k_si_002.cif
_cod_data_source_block           c:\docume~1\d3p482\desktop\praveen\abs1
_cod_original_formula_sum        'C94 H81.50 N7 O30 Zn4'
_cod_database_code               4108827