Mono-, tri- and polynuclear copper(II) complexes of Schiff-base ligands: Synthesis, characterization and catalytic activity towards alcohol oxidation
Bhattacharjee, Aradhita; Halder, Shibashis; Ghosh, Koushik; Rizzoli, Corrado; Roy, Partha; New J. Chem. 41 (2017) 5696–5706; doi:10.1039/C7NJ00846E

data_7056238
_publ_section_title
;
 Mono-, tri- and polynuclear copper(II) complexes of Schiff-base ligands:
 Synthesis, characterization and catalytic activity towards alcohol
 oxidation
;
_journal_issue                   13
_journal_name_full               'New J. Chem.'
_journal_page_first              5696
_journal_page_last               5706
_journal_paper_doi               10.1039/C7NJ00846E
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C11 H14 Cl Cu N5 O'
_chemical_formula_sum            'C11 H14 Cl Cu N5 O'
_chemical_formula_weight         331.26
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-02 deposited with the CCDC.
2017-05-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 119.501(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_length_c                   6.7657(3)
_cell_measurement_reflns_used    230
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      20.62
_cell_measurement_theta_min      7.53
_cell_volume                     1336.56(11)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2015b)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0344
_diffrn_reflns_av_unetI/netI     0.0397
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            9687
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.495
_diffrn_reflns_theta_min         2.114
_exptl_absorpt_coefficient_mu    1.833
_exptl_absorpt_correction_T_max  0.902
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_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_description       needle
_exptl_crystal_F_000             676
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_exptl_crystal_size_mid          0.090
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_refine_diff_density_min         -0.222
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(2)
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         2448
_refine_ls_number_restraints     2
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_refine_ls_R_factor_all          0.0333
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_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^)+(0.0290P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0615
_refine_ls_wR_factor_ref         0.0629
_reflns_Friedel_coverage         0.992
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.998
_reflns_number_gt                2250
_reflns_number_total             2448
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj00846e2.cif
_cod_data_source_block           KG20
_cod_database_code               7056238
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.758
_shelx_estimated_absorpt_t_max   0.898
_shelx_res_checksum              21020