Two microporous MOFs constructed from different metal cluster SBUs for selective gas adsorption
Yun-Wu Li; Jian Xu; Da-Cheng Li; Jian-Min Dou; Hui Yan; Tong-Liang Hu; Xian-He Bu; Chem.Commun. 51 (2015) 14211–; doi:10.1039/C5cc05097A

data_7117757
_publ_section_title
;
 Two microporous MOFs constructed from different metal cluster SBUs for
 selective gas adsorption
;
_journal_name_full               Chem.Commun.
_journal_page_first              14211
_journal_paper_doi               10.1039/C5cc05097A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C15 H20 Cd N2 O7'
_chemical_formula_weight         452.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-20 deposited with the CCDC.
2015-07-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 105.69(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.099(2)
_cell_length_b                   14.363(3)
_cell_length_c                   12.975(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1811.9(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0366
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            15434
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    1.243
_exptl_crystal_density_diffrn    1.660
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             912
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.443
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     243
_refine_ls_number_reflns         3173
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      1.298
_refine_ls_R_factor_all          0.0370
_refine_ls_R_factor_gt           0.0299
_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^)+(0.0183P)^2^+1.8768P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0570
_refine_ls_wR_factor_ref         0.0588
_reflns_number_gt                2834
_reflns_number_total             3173
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc05097a2.cif
_cod_data_source_block           1
_cod_original_cell_volume        1812.0(6)
_cod_database_code               7117757