A pillared-bilayer porous coordination polymer with a 1D channel and a 2D interlayer space, showing unique gas and vapor sorption
Prakash Kanoo; Golam Mostafa; Ryotaro Matsuda; Susumu Kitagawa; Tapas Kumar Maji; Chem.Commun. 47 (2011) 8106–; doi:10.1039/c1cc11416f

data_7106628
_publ_section_title
;
 A pillared-bilayer porous coordination polymer with a 1D channel and a 2D
 interlayer space, showing unique gas and vapor sorption
;
_journal_name_full               Chem.Commun.
_journal_page_first              8106
_journal_paper_doi               10.1039/c1cc11416f
_journal_volume                  47
_journal_year                    2011
_chemical_formula_sum            'C24 H25 Cd2 N6 O13.5'
_chemical_formula_weight         838.30
_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                 107.71(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   41.641(6)
_cell_length_b                   10.618(3)
_cell_length_c                   14.232(4)
_cell_measurement_temperature    298(2)
_cell_volume                     5994(3)
_computing_cell_refinement       Rigaku
_computing_data_collection       'Rigaku Mercury diffractometer'
_computing_data_reduction        SAINT
_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
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0182
_diffrn_reflns_av_sigmaI/netI    0.0423
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -53
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12623
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    1.496
_exptl_absorpt_correction_T_max  0.9664
_exptl_absorpt_correction_T_min  0.8332
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   REQABA
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.858
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3320
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.970
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     396
_refine_ls_number_reflns         6816
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.0302
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0203P)^2^+4.2670P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0682
_refine_ls_wR_factor_ref         0.0693
_reflns_number_gt                6604
_reflns_number_total             6816
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1cc11416f.txt
_cod_data_source_block           compound1
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C24 H25 Cd2 N6 O13.50'
_cod_database_code               7106628