Oxalamide-Functionalized Metal Organic Frameworks for CO<sub>2</sub> Adsorption.
Güçlü, Yunus; Erer, Hakan; Demiral, Hakan; Altintas, Cigdem; Keskin, Seda; Tumanov, Nikolay; Su, Bao-Lian; Semerci, Fatih; ACS applied materials & interfaces 13 (2021) 33188–33198; doi:10.1021/acsami.1c11330

data_4518885
_publ_section_title
;
 Oxalamide-Functionalized Metal Organic Frameworks for CO<sub>2</sub>
 Adsorption.
;
_journal_issue                   28
_journal_name_full               'ACS applied materials &amp; interfaces'
_journal_page_first              33188
_journal_page_last               33198
_journal_paper_doi               10.1021/acsami.1c11330
_journal_volume                  13
_journal_year                    2021
_chemical_formula_moiety
'C24 H22 Co2 N4 O13, 1.382(C3 H7 N O), 1.616(O)'
_chemical_formula_sum            'C28.15 H31.67 Co2 N5.38 O16'
_chemical_formula_weight         819.18
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/1
_cell_angle_alpha                90
_cell_angle_beta                 90.9254(15)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.0184(2)
_cell_length_b                   12.9591(3)
_cell_length_c                   26.4631(5)
_cell_measurement_reflns_used    7622
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.4970
_cell_measurement_theta_min      3.5360
_cell_volume                     4806.81(16)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 5.1856
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
;
Oxford Diffraction Xcalibur, Ruby, Gemini ultra
;
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0486
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            29828
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        67.048
_diffrn_reflns_theta_max         67.048
_diffrn_reflns_theta_min         3.544
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    5.920
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.83923
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_description       block
_exptl_crystal_F_000             1681
_exptl_crystal_size_max          0.290
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.170
_refine_diff_density_max         1.297
_refine_diff_density_min         -0.702
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         8494
_refine_ls_number_restraints     85
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0909
_refine_ls_R_factor_gt           0.0760
_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^)+(0.1291P)^2^+7.3726P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2127
_refine_ls_wR_factor_ref         0.2244
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6845
_reflns_number_total             8494
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c11330_si_001.cif
_cod_data_source_block           Co-OATA
_cod_depositor_comments
'Adding full bibliography for 4518883--4518885.cif.'
_cod_original_cell_volume        4806.83(15)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4518885
_shelx_estimated_absorpt_t_min   0.279
_shelx_estimated_absorpt_t_max   0.433
_shelx_res_checksum              28267
_shelx_hkl_checksum              94891
_shelx_fab_checksum              63725