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_4518883
_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         'C30 H23 N4 O18 Zn3'
_chemical_formula_sum            'C30 H23 N4 O18 Zn3'
_chemical_formula_weight         923.63
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2020-06-07
_audit_creation_method
;
Olex2 1.2-alpha
(compiled 2018.07.26 svn.r3523 for OlexSys, GUI svn.r5532)
;
_cell_angle_alpha                65.501(3)
_cell_angle_beta                 65.445(3)
_cell_angle_gamma                69.980(4)
_cell_formula_units_Z            2
_cell_length_a                   16.6706(12)
_cell_length_b                   16.6706(13)
_cell_length_c                   17.7165(12)
_cell_measurement_reflns_used    9991
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.21
_cell_measurement_theta_min      3.12
_cell_volume                     3988.2(5)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.2628
_diffrn_reflns_av_unetI/netI     0.1873
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            170096
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         28.495
_diffrn_reflns_theta_min         3.012
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.933
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.4390
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2014/4 (Bruker AXS)'
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    0.769
_exptl_crystal_description       block
_exptl_crystal_F_000             930
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.462
_refine_diff_density_min         -0.970
_refine_diff_density_rms         0.192
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     500
_refine_ls_number_reflns         19789
_refine_ls_number_restraints     414
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.3216
_refine_ls_R_factor_gt           0.1733
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1960P)^2^+52.8927P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4136
_refine_ls_wR_factor_ref         0.5072
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8517
_reflns_number_total             19789
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            am1c11330_si_001.cif
_cod_data_source_block           Zn-OATA
_cod_depositor_comments
'Adding full bibliography for 4518883--4518885.cif.'
_cod_database_code               4518883
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Rigid body (RIGU) restrains
 All non-hydrogen atoms
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Rotating group:
 O12(H12A,H12B), O18(H18A,H18B)
3.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C6(H6), N3(H3), C19(H19), N2(H2), C9(H9), C15(H15), C18(H18),
 C1(H1), C24(H24), C27(H27), C28(H28), N4(H4)
3.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              47823
_shelx_hkl_checksum              58081
_shelx_fab_checksum              75928