Effect of Pillar Modules and Their Stoichiometry in 3D Porous Frameworks of Zn(II) with [Fe(CN)6]3-: High CO2/N2 and CO2/CH4 Selectivity
Arpan Hazra; Satyanarayana Bonakala; Sandeep K. Reddy; Sundaram Balasubramanian; Tapas Kumar Maji; Inorganic Chemistry 52 (2013) 11385–11397; doi:10.1021/ic401657d

data_4336256
_publ_section_title
;
 Effect of Pillar Modules and Their Stoichiometry in 3D Porous Frameworks
 of Zn(II) with [Fe(CN)6]3-: High CO2/N2 and CO2/CH4 Selectivity
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11385
_journal_page_last               11397
_journal_paper_doi               10.1021/ic401657d
_journal_volume                  52
_journal_year                    2013
_chemical_formula_sum            'C24 H16 Fe2 N14 O2 Zn3'
_chemical_formula_weight         840.32
_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                 98.472(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   13.4237(18)
_cell_length_b                   20.496(2)
_cell_length_c                   23.570(4)
_cell_measurement_reflns_used    754
_cell_measurement_temperature    290(2)
_cell_measurement_theta_max      21.04
_cell_measurement_theta_min      2.13
_cell_volume                     6414.1(15)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT  A'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      290(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \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  0.2470
_diffrn_reflns_av_sigmaI/netI    0.1633
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25070
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.75
_exptl_absorpt_coefficient_mu    3.141
_exptl_absorpt_correction_T_max  0.9117
_exptl_absorpt_correction_T_min  0.7872
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.740
_exptl_crystal_description       block
_exptl_crystal_F_000             3328
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.911
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     353
_refine_ls_number_reflns         4196
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.989
_refine_ls_R_factor_all          0.1806
_refine_ls_R_factor_gt           0.0742
_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^)+(0.0869P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1551
_refine_ls_wR_factor_ref         0.2108
_reflns_number_gt                1927
_reflns_number_total             4196
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            ic401657d_si_002_2.cif
_cod_data_source_block           Compound2
_cod_original_cell_volume        6414.0(15)
_cod_database_code               4336256