Catalytic fixation of atmospheric carbon dioxide by copper(II) complexes of bidentate ligands
Sethuraman, Muthuramalingam; Khamrang, Themmila; Velusamy, Marappan; Ramasamy, Mayilmurugan; Dalton Trans.  (2017) –; doi:10.1039/C7DT03062B

data_7044567
_publ_section_title
;
 Catalytic fixation of atmospheric carbon dioxide by copper(II) complexes
 of bidentate ligands
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT03062B
_journal_year                    2017
_chemical_formula_sum            'C15 H18 Cu N2 O7'
_chemical_formula_weight         401.85
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-08-08 deposited with the CCDC.
2017-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                96.292(5)
_cell_angle_beta                 107.070(7)
_cell_angle_gamma                108.306(6)
_cell_formula_units_Z            2
_cell_length_a                   8.0993(6)
_cell_length_b                   10.3092(6)
_cell_length_c                   11.0759(8)
_cell_measurement_reflns_used    3317
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      26.372
_cell_measurement_theta_min      3.213
_cell_volume                     818.32(11)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  EOS,Gemini
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0456
_diffrn_reflns_av_unetI/netI     0.0638
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            5194
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.372
_diffrn_reflns_theta_min         3.213
_exptl_absorpt_coefficient_mu    1.376
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.631
_exptl_crystal_description       needle
_exptl_crystal_F_000             414
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.38
_refine_diff_density_max         1.235
_refine_diff_density_min         -0.524
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     230
_refine_ls_number_reflns         3317
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0537
_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^)+(0.0654P)^2^+0.2399P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1255
_refine_ls_wR_factor_ref         0.1333
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2824
_reflns_number_total             3317
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03062b2.cif
_cod_data_source_block           shelx_CCDC1
_cod_database_code               7044567
_shelxl_version_number           2013-4
_shelx_res_checksum              4460