Amino-functionalized cerium based MOF for sustainable CO<sub>2</sub> fixation into cyclic carbonates.
Kumar, Yogesh; Panday, Rishukumar; Banerjee, Shaibal; Dalton transactions (Cambridge, England : 2003) 54 (2025) 11306–11314; doi:10.1039/d5dt00825e

data_7718976
_publ_section_title
;
 Amino-functionalized cerium based MOF for sustainable CO<sub>2</sub>
 fixation into cyclic carbonates.
;
_journal_issue                   29
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              11306
_journal_page_last               11314
_journal_paper_doi               10.1039/d5dt00825e
_journal_volume                  54
_journal_year                    2025
_chemical_formula_moiety         'C11 H5.802 Ce N2 O9, 2[C3H7NO]'
_chemical_formula_sum            'C17 H19.8 Ce N4 O11'
_chemical_formula_weight         596.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2025-03-09
_audit_creation_method
;
Olex2 1.5
(compiled 2025.02.27 svn.r83f5de26 for OlexSys, GUI svn.r7172)
;
_audit_update_record
;
2025-03-09 deposited with the CCDC.	2025-07-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 100.896(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   25.226(2)
_cell_length_b                   13.9949(12)
_cell_length_c                   15.0352(12)
_cell_measurement_reflns_used    9783
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.269
_cell_measurement_theta_min      2.289
_cell_volume                     5212.3(7)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0623
_diffrn_reflns_av_unetI/netI     0.0324
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            40682
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.885
_diffrn_reflns_theta_max         24.885
_diffrn_reflns_theta_min         2.066
_diffrn_source_current           0.95
_diffrn_source_power             0.0475
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.802
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1347 before and 0.0850 after correction.
The Ratio of minimum to maximum transmission is 0.5628.
The \l/2 correction factor is Not present.
;
_exptl_crystal_colour            'metallic light brown'
_exptl_crystal_colour_lustre     metallic
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.520
_exptl_crystal_description       block
_exptl_crystal_F_000             2366
_exptl_crystal_size_max          0.286
_exptl_crystal_size_mid          0.255
_exptl_crystal_size_min          0.215
_refine_diff_density_max         2.312
_refine_diff_density_min         -1.296
_refine_diff_density_rms         0.166
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         4511
_refine_ls_number_restraints     57
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0677
_refine_ls_R_factor_gt           0.0564
_refine_ls_shift/su_max          0.007
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0902P)^2^+62.4741P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1505
_refine_ls_wR_factor_ref         0.1623
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3653
_reflns_number_total             4511
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d5dt00825e2.cif
_cod_data_source_block           Ce-TPTC-NH2
_cod_depositor_comments          'Adding full bibliography for 7718976.cif.'
_cod_original_formula_sum        'C17 H19.80 Ce N4 O11'
_cod_database_code               7718976
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_max   0.698
_shelx_estimated_absorpt_t_min   0.627
_olex2_refinement_description
;
1. Restrained distances
 Ce1-O6 \\sim Ce1-O6A
 with sigma of 0.02
 Ce1-O7 \\sim Ce1-O7A
 with sigma of 0.02
 O6-N1 \\sim O6A-N1A
 with sigma of 0.02
 O7-N1 \\sim O7A-N1A
 with sigma of 0.02
 N1-O8 \\sim N1A-O8A
 with sigma of 0.02
 Ce1-N1 \\sim Ce1-N1A
 with sigma of 0.04
 O6-O7 \\sim O6A-O7A
 with sigma of 0.04
 O6-O8 \\sim O6A-O8A
 with sigma of 0.04
 O7-O8 \\sim O7A-O8A
 with sigma of 0.04
2. Uiso/Uaniso restraints and constraints
N3 \\sim N3A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.02
within 2A
Uanis(O8) \\sim Ueq, Uanis(N1) \\sim Ueq, Uanis(O7) \\sim Ueq, Uanis(O6) \\sim
Ueq, Uanis(O8A) \\sim Ueq, Uanis(N1A) \\sim Ueq, Uanis(O7A) \\sim Ueq,
Uanis(O6A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(N3) = Uanis(N3A)
Uanis(N1) = Uanis(N1A)
Uanis(O8) = Uanis(O8A)
Uanis(O6) = Uanis(O6A)
Uanis(O7) = Uanis(O7A)
3. Same fragment restrains
{N3, N3A} sigma for 1-2: 0.02, 1-3: 0.04
as in
{N3, N3A}
4. Others
 Sof(H11)=Sof(N3A)=Sof(H3AA)=Sof(H3AB)=1-FVAR(1)
 Sof(H10)=Sof(N3)=Sof(H3A)=Sof(H3B)=FVAR(1)
 Sof(O8A)=Sof(N1A)=Sof(O7A)=Sof(O6A)=1-FVAR(2)
 Sof(H3)=Sof(O6)=Sof(O7)=Sof(N1)=Sof(O8)=FVAR(2)
5.a Aromatic/amide H refined with riding coordinates:
 C7(H7), C5(H5), C3(H3), C10(H10), C11(H11)
5.b X=CH2 refined with riding coordinates:
 N3(H3A,H3B), N3A(H3AA,H3AB)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_shelx_res_checksum              89323
_shelx_hkl_checksum              26964
_shelx_fab_checksum              31665
_platon_squeeze_void_probe_radius 1.20
_olex2_submission_special_instructions 'No special instructions were received'