Catalytic CO2 fixation into cyclic carbonates by copper(II) complexes of N4 ligands under mild conditions
Sethuraman, Muthuramalingam; Sohtun, Winaki P.; F, Prince Christofer; Velusamy, Marappan; Mayilmurugan, Ramasamy; Dalton Transactions  (2026) –; doi:10.1039/D6DT00331A

data_7720885
_publ_section_title
;
 Catalytic CO<sub>2</sub> fixation into cyclic carbonates by copper(II)
 complexes of N4 ligands under mild conditions.
;
_journal_issue                   18
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7392
_journal_page_last               7404
_journal_paper_doi               10.1039/d6dt00331a
_journal_volume                  55
_journal_year                    2026
_chemical_formula_sum            'C13 H27 Cu N7 O6'
_chemical_formula_weight         440.95
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2026-02-08 deposited with the CCDC.	2026-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 105.516(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2096(11)
_cell_length_b                   21.884(2)
_cell_length_c                   11.7702(15)
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_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.369
_cell_measurement_theta_min      3.634
_cell_volume                     2037.6(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  EOS,Gemini
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0626
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -10
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_diffrn_reflns_limit_k_min       -27
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_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            7284
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         3.634
_exptl_absorpt_coefficient_mu    1.115
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_description       needle
_exptl_crystal_F_000             924
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.36
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.489
_refine_diff_density_min         -0.522
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.087
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4098
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.087
_refine_ls_R_factor_all          0.1013
_refine_ls_R_factor_gt           0.0599
_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^)+(0.0378P)^2^+2.5553P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1193
_refine_ls_wR_factor_ref         0.1371
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2740
_reflns_number_total             4098
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00331a2.cif
_cod_data_source_block           shelx_CCDC2
_cod_depositor_comments
'Adding full bibliography for 7720883--7720885.cif.'
_cod_original_cell_volume        2037.5(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7720885
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              93947