Azide-Functionalized Lanthanide-Based Metal-Organic Frameworks Showing Selective CO2 Gas Adsorption and Postsynthetic Cavity Expansion
Sumi Ganguly; Pradip Pachfule; Sukhen Bala; Arijit Goswami; Sudeshna Bhattacharya; Raju Mondal; Inorganic Chemistry 52 (2013) 3588–3590; doi:10.1021/ic302823r

data_4334354
_publ_section_title
;
 Azide-Functionalized Lanthanide-Based Metal-Organic Frameworks Showing
 Selective CO2 Gas Adsorption and Postsynthetic Cavity Expansion
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3588
_journal_page_last               3590
_journal_paper_doi               10.1021/ic302823r
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C16 H15 N6 O12 Pr'
_chemical_formula_weight         624.25
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                100.634(3)
_cell_angle_beta                 91.382(3)
_cell_angle_gamma                111.021(2)
_cell_formula_units_Z            2
_cell_length_a                   9.5713(10)
_cell_length_b                   9.9024(10)
_cell_length_c                   12.3279(13)
_cell_measurement_reflns_used    11117
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      31.82
_cell_measurement_theta_min      2.25
_cell_volume                     1066.73(19)
_computing_cell_refinement       'Bruker APEX-2'
_computing_data_collection       'Bruker APEX-2'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.965
_diffrn_measured_fraction_theta_max 0.965
_diffrn_measurement_device_type  'Bruker APEX-2 CCD area detector'
_diffrn_measurement_method       '/w scans'
_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  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            14004
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.69
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    2.363
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.732484
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS v.2.03 (Bruker, 2001), R(int)=0.0562 before correction'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_description       Block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.080
_refine_diff_density_min         -0.696
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4723
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0218
_refine_ls_R_factor_gt           0.0205
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0316P)^2^+0.6961P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0529
_reflns_number_gt                4505
_reflns_number_total             4723
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic302823r_si_004.cif
_cod_data_source_block           12ssg026_0m
_cod_database_code               4334354