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_7720884
_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            'C18 H31 Cu N7 O6'
_chemical_formula_weight         505.04
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2bc'
_space_group_name_H-M_alt        'P 1 1 21/b'
_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                 90
_cell_angle_gamma                102.23(3)
_cell_formula_units_Z            4
_cell_length_a                   8.509(8)
_cell_length_b                   11.488(10)
_cell_length_c                   23.43(2)
_cell_measurement_reflns_used    31862
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      28.249
_cell_measurement_theta_min      1.739
_cell_volume                     2238(3)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  EOS,gemini
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.3638
_diffrn_reflns_av_unetI/netI     0.3184
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            31862
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.249
_diffrn_reflns_theta_min         1.739
_exptl_absorpt_coefficient_mu    1.026
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       needle
_exptl_crystal_F_000             1060
_exptl_crystal_size_max          0.048
_exptl_crystal_size_mid          0.037
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.813
_refine_diff_density_min         -0.911
_refine_diff_density_rms         0.138
_refine_ls_extinction_coef       0.0210(19)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   0.962
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         5508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.962
_refine_ls_R_factor_all          0.2641
_refine_ls_R_factor_gt           0.0893
_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^)+(0.0774P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1716
_refine_ls_wR_factor_ref         0.2416
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2071
_reflns_number_total             5508
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d6dt00331a2.cif
_cod_data_source_block           shelx_CCDC1
_cod_depositor_comments
'Adding full bibliography for 7720883--7720885.cif.'
_cod_original_sg_symbol_H-M      P1121/b
_cod_database_code               7720884
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              5024