A new Co(ii) metal‒organic framework with enhanced CO2 adsorption and separation performance
Liu, Xiao-Ting; Jia, Yan-Yuan; Zhang, Ying-Hui; Ren, Guo-Jian; Feng, Rui; Zhang, Shi-Yu; Zaworotko, Michael J.; Bu, Xian-He; Inorganic Chemistry Frontiers 3 (2016) 1510–; doi:10.1039/C6QI00191B

data_4349500
_publ_section_title
;
 A new Co(ii) metal--organic framework with enhanced CO2 adsorption and
 separation performance
;
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              1510
_journal_paper_doi               10.1039/C6QI00191B
_journal_volume                  3
_journal_year                    2016
_chemical_formula_sum            'C54 H35 Co4 N14 O24'
_chemical_formula_weight         1499.68
_space_group_IT_number           33
_space_group_name_Hall           'P 2c -2n'
_space_group_name_H-M_alt        'P n a 21'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P n a 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-05-25 deposited with the CCDC.
2016-09-20 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.8935(7)
_cell_length_b                   16.0332(6)
_cell_length_c                   28.1694(10)
_cell_measurement_reflns_used    3975
_cell_measurement_temperature    125(2)
_cell_measurement_theta_max      70.3700
_cell_measurement_theta_min      3.1700
_cell_volume                     9436.5(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      125(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0630
_diffrn_reflns_av_sigmaI/netI    0.1267
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            23804
_diffrn_reflns_theta_full        67.24
_diffrn_reflns_theta_max         67.24
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    5.943
_exptl_absorpt_correction_T_max  0.6811
_exptl_absorpt_correction_T_min  0.6478
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.056
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3028
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.07
_platon_squeeze_details
;
;
_refine_diff_density_max         1.108
_refine_diff_density_min         -0.572
_refine_diff_density_rms         0.101
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.988
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     867
_refine_ls_number_reflns         13785
_refine_ls_number_restraints     2540
_refine_ls_restrained_S_all      0.934
_refine_ls_R_factor_all          0.1154
_refine_ls_R_factor_gt           0.0877
_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^)+(0.1390P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2256
_refine_ls_wR_factor_ref         0.2467
_reflns_number_gt                8785
_reflns_number_total             13785
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6qi00191b2.cif
_cod_data_source_block           exp_6742
_cod_original_sg_symbol_H-M      Pna21
_cod_database_code               4349500