CO2 uptake potential of cerium(III) triazolates and tetrazolates
Riedmaier, Jonas; Maichle-Moessmer, Caecilia; Anwander, Reiner; Dalton Transactions  (2026) –; doi:10.1039/D6DT00453A

data_7720764
_publ_section_title
;
 CO<sub>2</sub> uptake potential of cerium(III) triazolates and
 tetrazolates.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6302
_journal_page_last               6311
_journal_paper_doi               10.1039/d6dt00453a
_journal_volume                  55
_journal_year                    2026
_chemical_formula_sum            'C24 H42 Ce N9'
_chemical_formula_weight         596.78
_chemical_properties_physical    Air-sensitive,Moisture-sensitive
_space_group_crystal_system      trigonal
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_space_group_name_Hall           'R 3'
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_audit_update_record
;
2026-02-12 deposited with the CCDC.	2026-03-27 downloaded from the CCDC.
;
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_cell_length_c                   7.6464(3)
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_cell_measurement_theta_max      33.56
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_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_structure_refinement  'SHELXL-2019/2 (Sheldrick, 2019)'
_computing_structure_solution
'XT, VERSION 2014/5, SHELXS-13 (Sheldrick 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX II DUO'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0179
_diffrn_reflns_av_unetI/netI     0.0216
_diffrn_reflns_Laue_measured_fraction_full 1.000
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_diffrn_reflns_limit_k_min       -26
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_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            14307
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.947
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         33.582
_diffrn_reflns_theta_min         2.314
_diffrn_source                   'ImuS-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.693
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'sadabs V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            colorless
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_exptl_crystal_description       block
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_exptl_crystal_size_mid          0.127
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_exptl_transmission_factor_max   0.7466
_exptl_transmission_factor_min   0.5995
_refine_diff_density_max         1.304
_refine_diff_density_min         -0.424
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_refine_ls_abs_structure_details
;
 Flack x determined using 1686 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.012(5)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         3436
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0168
_refine_ls_R_factor_gt           0.0168
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0279P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0422
_refine_ls_wR_factor_ref         0.0422
_reflns_Friedel_coverage         0.963
_reflns_Friedel_fraction_full    0.996
_reflns_Friedel_fraction_max     0.929
_reflns_number_gt                3436
_reflns_number_total             3436
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00453a2.cif
_cod_data_source_block           8_mo_JR169_0m
_cod_depositor_comments
'Adding full bibliography for 7720764--7720768.cif.'
_cod_original_cell_volume        2051.67(13)
_cod_database_code               7720764
_shelx_shelxl_version_number     2019/3
_shelx_estimated_absorpt_t_min   0.724
_shelx_estimated_absorpt_t_max   0.821
_shelx_res_checksum              39919