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_7720883
_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            'C14 H26 Cu N6 O6'
_chemical_formula_weight         437.95
_space_group_crystal_system      trigonal
_space_group_IT_number           161
_space_group_name_Hall           'R 3 -2"c'
_space_group_name_H-M_alt        'R 3 c :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2026-02-08 deposited with the CCDC.	2026-04-15 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   26.520(2)
_cell_length_b                   26.520(2)
_cell_length_c                   14.3074(11)
_cell_measurement_reflns_used    2867
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.027
_cell_measurement_theta_min      3.501
_cell_volume                     8714.4(11)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_device_type  EOS,Gemini
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_unetI/netI     0.0293
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.882
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6096
_diffrn_reflns_point_group_measured_fraction_full 0.646
_diffrn_reflns_point_group_measured_fraction_max 0.555
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.027
_diffrn_reflns_theta_min         3.501
_exptl_absorpt_coefficient_mu    1.171
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_description       cubic
_exptl_crystal_F_000             4122
_exptl_crystal_size_max          0.74
_exptl_crystal_size_mid          0.65
_exptl_crystal_size_min          0.58
_refine_diff_density_max         0.756
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.075
_refine_ls_abs_structure_details
;
 Classical Flack method preferred over Parsons because s.u. lower.
;
_refine_ls_abs_structure_Flack   0.04(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2867
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0560
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.066
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0871P)^2^+2.9210P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1191
_refine_ls_wR_factor_ref         0.1292
_reflns_Friedel_coverage         0.255
_reflns_Friedel_fraction_full    0.294
_reflns_Friedel_fraction_max     0.226
_reflns_number_gt                2470
_reflns_number_total             2867
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00331a2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7720883--7720885.cif.'
_cod_original_cell_volume        8714.5(16)
_cod_database_code               7720883
_shelxl_version_number           2013-4
_shelx_res_checksum              5002