Structure and catalytic properties of novel copper isatin Schiff base complexes
Smirnov, Andrey S.; Martins, Luísa M. D. R. S.; Nikolaev, Dmitriy N.; Manzhos, Roman A.; Gurzhiy, Vlad V.; Krivenko, Alexander G.; Nikolaenko, Kirill O.; Belyakov, Alexander V.; Garabadzhiu, Alexander V.; Davidovich, Pavel B.; New Journal of Chemistry 43 (2019) 188–; doi:10.1039/C8NJ02718H

data_7057899
_publ_section_title
;
 Structure and catalytic properties of novel copper isatin Schiff base
 complexes
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              188
_journal_paper_doi               10.1039/C8NJ02718H
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         'C30 H24 Cl2 Cu N4 O2'
_chemical_formula_sum            'C30 H24 Cl2 Cu N4 O2'
_chemical_formula_weight         606.97
_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   geom
_audit_creation_date             2015-02-13
_audit_creation_method
;
Olex2 1.2
(compiled 2015.01.26 svn.r3150 for OlexSys, GUI svn.r4998)
;
_audit_update_record
;
2017-03-19 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                75.944(9)
_cell_angle_beta                 75.005(9)
_cell_angle_gamma                79.112(9)
_cell_formula_units_Z            1
_cell_length_a                   8.0870(8)
_cell_length_b                   9.2417(10)
_cell_length_c                   9.6103(10)
_cell_measurement_reflns_used    5129
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.0780
_cell_measurement_theta_min      4.8750
_cell_volume                     666.90(13)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 10.3829
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega    5.00   35.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2537   38.0000   90.0000 30

  2 omega  -35.00   36.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2537   38.0000   60.0000 71

  3 omega  -34.00   31.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2537   38.0000  -30.0000 65

  4 omega   56.00  121.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2537 -178.0000  -30.0000 65

  5 omega   71.00  104.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2537  178.0000   60.0000 33

  6 omega   23.00  115.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2537   38.0000 -180.0000 92

  7 omega   24.00   79.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       40.2537  -99.0000   90.0000 55

  8 omega   79.00  112.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000 -120.0000 33

  9 omega  135.00  174.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000  -90.0000 39

 10 omega   75.00  176.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000   30.0000 101

 11 omega   36.00   84.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
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 12 omega   71.00  115.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000 -180.0000 44

 13 omega   79.00  166.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -120.0000 87

 14 omega   78.00  104.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  120.0000 26

 15 omega   35.00   82.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000  -30.0000 47

 16 omega   49.00   90.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  150.0000 41

 17 omega  100.00  126.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000   60.0000 26

 18 omega   68.00  106.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000 -120.0000 38

 19 omega  125.00  152.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000 -120.0000 27

 20 omega   78.00  104.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000   60.0000 26

 21 omega   69.00   95.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000    0.0000 26

 22 omega  110.00  140.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000    0.0000 30

 23 omega   71.00  108.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000  120.0000 37

 24 omega  143.00  169.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000  120.0000 26

 25 omega   65.00   92.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000   60.0000 27

 26 omega   70.00  115.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000   60.0000 45

 27 omega   69.00  110.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000    0.0000 41

 28 omega   40.00   67.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  120.0000 27

 29 omega   74.00  100.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000  -90.0000 26

 30 omega   30.00   55.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000  -90.0000 25

 31 omega  102.00  173.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000   60.0000 71

 32 omega   43.00   98.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  -60.0000 55

 33 omega   82.00  111.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000    0.0000 29

 34 omega   29.00   59.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000   60.0000 30

 35 omega   43.00   71.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000   60.0000 28

 36 omega   41.00   89.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000 -180.0000 48

 37 omega   64.00  111.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  -60.0000 47

 38 omega   -6.00   19.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       36.0000   98.0000 -138.2201 25

 39 omega  -37.00  -11.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2537  -57.0000   90.0000 26

 40 omega  -94.00  -67.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2537  -57.0000   90.0000 27

 41 omega  -42.00  -11.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2537  -57.0000    0.0000 31

 42 omega  -22.00   37.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2537   77.0000  120.0000 59

 43 omega -113.00  -49.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.2537  -57.0000    0.0000 64

 44 omega    6.00   31.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       44.0000   90.0000   57.2094 25

 45 omega   17.00   42.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   81.0000 -121.3571 25

 46 omega   18.00   44.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   80.0000    2.7117 26

 47 omega   17.00   42.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   82.0000  131.2681 25

 48 omega   25.00   57.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   77.0000  -65.7735 32

 49 omega   90.00  117.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       60.0000   75.0000   50.8530 27

 50 omega   28.00   54.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       60.0000   75.0000   50.8530 26

 51 omega   30.00   56.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       60.0000   75.0000  144.4554 26

 52 omega   34.00   60.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   77.0000   71.8239 26

 53 omega   38.00   65.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   77.0000 -147.7439 27

 54 omega   34.00   71.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   77.0000  -24.8904 37

 55 omega  115.00  146.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   77.0000  -24.8904 31

 56 omega   46.00   73.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       72.0000   54.0000   45.3578 27

 57 omega   38.00   64.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       72.0000   77.0000  172.6703 26

 58 omega   41.00   68.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       72.0000   76.0000 -103.6673 27

 59 omega   45.00   71.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       76.0000   67.0000 -111.9973 26

 60 omega   44.00   77.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -       76.0000   72.0000  117.6696 33

 61 omega   51.00  108.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       84.0000   75.0000   70.5382 57

 62 omega   51.00   86.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       84.0000   76.0000  -84.0500 35

 63 omega   52.00   92.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -       84.0000   68.0000  163.9626 40

 64 omega   87.00  158.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  150.0000 71

 65 omega  133.00  159.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  -30.0000 26

 66 omega   84.00  111.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  -30.0000 27

 67 omega   79.00  106.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  -30.0000 27

 68 omega  121.00  152.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000   60.0000 31

 69 omega   80.00  121.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  120.0000 41

 70 omega   82.00  108.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000   60.0000 26

 71 omega   82.00  107.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  -90.0000 25

 72 omega   85.00  111.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000   30.0000 26

 73 omega   85.00  116.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  120.0000 31

 74 omega   84.00  123.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000   30.0000 39

 75 omega   79.00  134.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  150.0000 55

 76 omega   80.00  105.00   1.0000    7.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   72.0000  -72.0595 25
;
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.1179318000
_diffrn_orient_matrix_UB_12      -0.0185546000
_diffrn_orient_matrix_UB_13      -0.1503957000
_diffrn_orient_matrix_UB_21      -0.1441349000
_diffrn_orient_matrix_UB_22      -0.0614309000
_diffrn_orient_matrix_UB_23      -0.0372217000
_diffrn_orient_matrix_UB_31      -0.0701961000
_diffrn_orient_matrix_UB_32      0.1611093000
_diffrn_orient_matrix_UB_33      -0.0688371000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0394
_diffrn_reflns_av_unetI/netI     0.0274
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            11073
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.490
_diffrn_reflns_theta_min         4.867
_diffrn_source                   'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.293
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.78764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.511
_exptl_crystal_description       prism
_exptl_crystal_F_000             311
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.329
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.059
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     179
_refine_ls_number_reflns         2632
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0330
_refine_ls_R_factor_gt           0.0281
_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^)+(0.0376P)^2^+0.3129P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0704
_refine_ls_wR_factor_ref         0.0735
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2338
_reflns_number_total             2632
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj02718h2.cif
_cod_data_source_block           lcb_009
_cod_depositor_comments
'Adding full bibliography for 7057891--7057914.cif.'
_cod_database_code               7057899
_shelxl_version_number           2013-4
_reflns_odcompleteness_completeness 94.05
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.95
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C8(H8), C9(H9), C14(H14), C15(H15), C16(H16), C17(H17),
 C18(H18)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
;