A microporous Cu2+MOF based on a pyridyl isophthalic acid Schiff base ligand with high CO2uptake
Kourtellaris, Andreas; Moushi, Eleni E.; Spanopoulos, Ioannis; Tampaxis, Christos; Charalambopoulou, Georgia; Steriotis, Theodore A.; Papaefstathiou, Giannis S.; Trikalitis, Pantelis N.; Tasiopoulos, Anastasios J.; Inorganic Chemistry Frontiers 3 (2016) 1527–; doi:10.1039/C6QI00273K

data_4349519
_publ_section_title
;
 A microporous Cu2+MOF based on a pyridyl isophthalic acid Schiff base
 ligand with high CO2uptake
;
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1527
_journal_paper_doi               10.1039/C6QI00273K
_journal_volume                  3
_journal_year                    2016
_chemical_formula_moiety         'C39 H25 Cu3 N6 O13'
_chemical_formula_sum            'C39 H25 Cu3 N6 O13'
_chemical_formula_weight         976.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           12
_space_group_name_Hall           '-I 2y'
_space_group_name_H-M_alt        'I 1 2/m 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-07-25 deposited with the CCDC.
2016-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 101.532(5)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            4
_cell_length_a                   13.657(5)
_cell_length_b                   18.686(5)
_cell_length_c                   31.503(5)
_cell_measurement_reflns_used    7804
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      71.8460
_cell_measurement_theta_min      6.4580
_cell_volume                     7877(4)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.4223
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.0367
_diffrn_reflns_av_unetI/netI     0.0298
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            27001
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        66.991
_diffrn_reflns_theta_max         66.991
_diffrn_reflns_theta_min         3.327
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.266
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85582
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Empirical absorption correction (CrysAlis RED, Oxford Diffraction)'
_exptl_crystal_colour            Green
_exptl_crystal_density_diffrn    0.823
_exptl_crystal_description       Polyhedral
_exptl_crystal_F_000             1968
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_platon_squeeze_details
;
;
_refine_diff_density_max         1.278
_refine_diff_density_min         -0.770
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     292
_refine_ls_number_reflns         7255
_refine_ls_number_restraints     162
_refine_ls_restrained_S_all      1.315
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0765
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1545P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2362
_refine_ls_wR_factor_ref         0.2505
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5213
_reflns_number_total             7255
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6qi00273k2.cif
_cod_data_source_block           shelx
_cod_original_sg_symbol_H-M      'I 2/m'
_cod_database_code               4349519
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              56279
_shelx_hkl_checksum              16897