Enhanced CO2 Binding Affinity of a High-Uptakerht-Type Metal-Organic Framework Decorated with Acylamide Groups
Baishu Zheng; Junfeng Bai; Jingui Duan; Lukasz Wojtas; Michael J. Zaworotko; Journal of the American Chemical Society 133 (2011) 748–751; doi:10.1021/ja110042b

data_4105549
_publ_section_title
;
 Enhanced CO2 Binding Affinity of a High-Uptakerht-Type Metal-Organic
 Framework Decorated with Acylamide Groups
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              748
_journal_page_last               751
_journal_paper_doi               10.1021/ja110042b
_journal_volume                  133
_journal_year                    2011
_chemical_formula_sum            'C34.5 H15 Co3 N3.75 O25.07'
_chemical_formula_weight         1059.91
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           202
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 2 2 3'
_symmetry_space_group_name_H-M   'F m -3'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            32
_cell_length_a                   42.3067(7)
_cell_length_b                   42.3067(7)
_cell_length_c                   42.3067(7)
_cell_measurement_temperature    298(2)
_cell_volume                     75723(2)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'BRUKER SMART APEXII CCD'
_diffrn_measurement_method       'omega 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  0.0902
_diffrn_reflns_av_sigmaI/netI    0.1139
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -50
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            17852
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_T_max  0.8957
_exptl_absorpt_correction_T_min  0.8720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2007/4; (Bruker, 2007)'
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    0.744
_exptl_crystal_description       cubes
_exptl_crystal_F_000             16954
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.598
_refine_diff_density_min         -0.465
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     256
_refine_ls_number_reflns         5930
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1657
_refine_ls_R_factor_gt           0.0818
_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^)+(0.1400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2115
_refine_ls_wR_factor_ref         0.2613
_reflns_number_gt                3163
_reflns_number_total             5930
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja110042b_si_003.cif
_cod_data_source_block           290311d_0m
_cod_original_formula_sum        'C34.50 H15 Co3 N3.75 O25.07'
_cod_database_code               4105549