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_7044566
_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            'C26 H20 Cl2 Cu N6 O9.5'
_chemical_formula_weight         702.92
_chemical_name_systematic
;
 ?
;
_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_Hall           '-I 4ad'
_space_group_name_H-M_alt        'I 41/a'
_symmetry_space_group_name_Hall  '-I 4ad'
_symmetry_space_group_name_H-M   'I 41/a :2'
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            16
_cell_length_a                   20.7098(11)
_cell_length_b                   20.7098(11)
_cell_length_c                   27.0998(16)
_cell_measurement_reflns_used    6689
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.691
_cell_measurement_theta_min      3.162
_cell_volume                     11623.0(11)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device_type  EOS,Gemini
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            14288
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.691
_diffrn_reflns_theta_min         3.162
_exptl_absorpt_coefficient_mu    1.001
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_description       cube
_exptl_crystal_F_000             5712
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.38
_refine_diff_density_max         1.385
_refine_diff_density_min         -0.721
_refine_diff_density_rms         0.109
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     402
_refine_ls_number_reflns         6689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.1496
_refine_ls_R_factor_gt           0.0858
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1454P)^2^+32.7795P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2371
_refine_ls_wR_factor_ref         0.2920
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3749
_reflns_number_total             6689
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt03062b2.cif
_cod_data_source_block           shelx
_cod_original_cell_volume        11623.0(14)
_cod_original_formula_sum        'C26 H20 Cl2 Cu N6 O9.50'
_cod_database_code               7044566
_shelxl_version_number           2013-4
_shelx_res_checksum              92923