An insight into the molecular structures, theoretical calculation and catalytic activities of novel heterotrinuclear [CuII2CeIII] and heterohexanuclear [CuII4YIII2] bis(salamo)-based complexes
Chen, Zhuang-Zhuang; Zhang, Wen-Ze; Zhang, Ting; Zhang, Yang; Dong, Wen-Kui; New Journal of Chemistry 44 (2020) 19836–19849; doi:10.1039/D0NJ04126B

data_7060128
_publ_section_title
;
 An insight into the molecular structures, theoretical calculation and
 catalytic activities of novel heterotrinuclear [CuII2CeIII] and
 heterohexanuclear [CuII4YIII2] bis(salamo)-based complexes
;
_journal_issue                   45
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19836
_journal_page_last               19849
_journal_paper_doi               10.1039/D0NJ04126B
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C38 H42 Ce Cu2 N9 O17'
_chemical_formula_sum            'C38 H42 Ce Cu2 N9 O17'
_chemical_formula_weight         1164.00
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-08-12 deposited with the CCDC.	2020-10-22 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.5950(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.6542(9)
_cell_length_b                   23.3345(14)
_cell_length_c                   15.2574(9)
_cell_measurement_reflns_used    9884
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.23
_cell_volume                     4999.9(5)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0615
_diffrn_reflns_av_unetI/netI     0.0591
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31721
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.009
_diffrn_reflns_theta_max         25.009
_diffrn_reflns_theta_min         2.269
_exptl_absorpt_coefficient_mu    1.812
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.546
_exptl_crystal_description       BLOCK
_exptl_crystal_F_000             2340
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.190
_exptl_crystal_size_min          0.170
_refine_diff_density_max         0.566
_refine_diff_density_min         -0.890
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     608
_refine_ls_number_reflns         8805
_refine_ls_number_restraints     204
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0588
_refine_ls_R_factor_gt           0.0373
_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^)+(0.0406P)^2^+5.4665P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0858
_refine_ls_wR_factor_ref         0.0954
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6691
_reflns_number_total             8805
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj04126b2.cif
_cod_data_source_block           20180528lzw200_0m_a_sq
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7060128
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.691
_shelx_estimated_absorpt_t_max   0.748
_shelx_res_checksum              24499
_shelx_fab_checksum              21699