Three-Dimensional Metal-Organic Framework with Highly Polar Pore Surface: H2 and CO2 Storage Characteristics
Kolleboyina Jayaramulu; Sandeep Kumar Reddy; Arpan Hazra; Sundaram Balasubramanian; Tapas Kumar Maji; Inorganic Chemistry 51 (2012) 7103–7111; doi:10.1021/ic202601y

data_4329595
_publ_section_title
;
 Three-Dimensional Metal-Organic Framework with Highly Polar Pore Surface:
 H2 and CO2 Storage Characteristics
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              7103
_journal_page_last               7111
_journal_paper_doi               10.1021/ic202601y
_journal_volume                  51
_journal_year                    2012
_chemical_formula_sum            'C13 H5 Cd N4 O5'
_chemical_formula_weight         409.62
_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                 100.108(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   22.382(3)
_cell_length_b                   10.7731(15)
_cell_length_c                   13.5326(18)
_cell_measurement_temperature    293(2)
_cell_volume                     3212.4(8)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker,2000)'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_molecular_graphics    'Mercury 1.4.1'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-92 (Altomare et al. 1994)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0559
_diffrn_reflns_av_sigmaI/netI    0.0378
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17917
_diffrn_reflns_theta_full        26.26
_diffrn_reflns_theta_max         26.26
_diffrn_reflns_theta_min         2.10
_exptl_absorpt_coefficient_mu    1.388
_exptl_absorpt_correction_T_max  0.9734
_exptl_absorpt_correction_T_min  0.5594
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.694
_exptl_crystal_description       'square block'
_exptl_crystal_F_000             1592
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.510
_refine_diff_density_min         -0.962
_refine_diff_density_rms         0.182
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.137
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         3237
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.143
_refine_ls_R_factor_all          0.0533
_refine_ls_R_factor_gt           0.0444
_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^)+(0.0659P)^2^+24.2316P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1281
_refine_ls_wR_factor_ref         0.1345
_reflns_number_gt                2771
_reflns_number_total             3237
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic202601y_si_002.cif
_cod_data_source_block           complex1
_cod_database_code               4329595