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_7057907
_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         'C32 H28 Br2 Cu2 N4 O2'
_chemical_formula_sum            'C32 H28 Br2 Cu2 N4 O2'
_chemical_formula_weight         787.48
_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
_atom_sites_solution_primary     dual
_audit_creation_date             2016-10-14
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2017-03-19 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.122(4)
_cell_angle_beta                 97.663(3)
_cell_angle_gamma                115.574(5)
_cell_formula_units_Z            1
_cell_length_a                   8.6213(4)
_cell_length_b                   9.3911(5)
_cell_length_c                   10.1721(4)
_cell_measurement_reflns_used    4926
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.1600
_cell_measurement_theta_min      4.3700
_cell_volume                     734.61(7)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.3829
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega -113.00  -14.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  -57.0000   60.0000 99

  2 omega  -50.00   36.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787   38.0000 -150.0000 86

  3 omega  -40.00   33.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787   38.0000  -30.0000 73

  4 omega   -1.00   24.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787   77.0000   60.0000 25

  5 omega   57.00   88.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
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  6 omega   89.00  127.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
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  7 omega   61.00  130.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       40.3787  178.0000  120.0000 69

  8 omega   55.00  115.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  -30.0000 60

  9 omega   29.00  109.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000 -150.0000 80

 10 omega   53.00   84.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -180.0000 31

 11 omega   47.00   76.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000   90.0000 29

 12 omega  130.00  177.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000   60.0000 47

 13 omega   36.00   78.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000   60.0000 42

 14 omega   82.00  115.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000   60.0000 33

 15 omega   66.00  113.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  150.0000 47

 16 omega   86.00  123.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000   30.0000 37

 17 omega   44.00   76.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000    0.0000 32

 18 omega  153.00  178.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000    0.0000 -150.0000 25

 19 omega   90.00  115.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000 -150.0000 25

 20 omega  133.00  174.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000   30.0000 41

 21 omega   79.00  128.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000    0.0000 -150.0000 49

 22 omega   77.00  111.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000  -90.0000 34

 23 omega  142.00  177.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000  120.0000 35

 24 omega   40.00   65.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000   60.0000 25

 25 omega   90.00  135.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000   60.0000 45

 26 omega   51.00   97.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  -90.0000 46

 27 omega   89.00  166.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000  -60.0000 77

 28 omega   36.00   62.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  120.0000 26

 29 omega   89.00  114.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  120.0000 25

 30 omega   89.00  116.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000 -120.0000 27

 31 omega   47.00   90.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000 -120.0000 43

 32 omega   86.00  113.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000  120.0000 27

 33 omega   50.00   77.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  150.0000 27

 34 omega   59.00   91.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   90.0000 32

 35 omega   61.00   88.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000 -180.0000 27

 36 omega   37.00   87.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   60.0000 50

 37 omega  105.00  171.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000    0.0000 66

 38 omega   73.00  100.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000    0.0000 27

 39 omega   53.00   78.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -120.0000 25

 40 omega   79.00  142.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -64.0000  -14.9017 63

 41 omega  -45.00  -17.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  -38.0000 -180.0000 28

 42 omega -112.00  -55.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  -38.0000 -180.0000 57

 43 omega  -50.00   16.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787   38.0000  150.0000 66

 44 omega    6.00   32.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       44.0000   90.0000   85.5754 26

 45 omega   10.00   35.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       44.0000   79.0000 -140.3096 25

 46 omega   13.00   38.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       48.0000   83.0000 -172.1227 25

 47 omega   17.00   43.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   81.0000  -82.6170 26

 48 omega   18.00   43.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       52.0000   80.0000    7.0187 25

 49 omega   22.00   47.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       56.0000   78.0000  -41.6887 25

 50 omega   30.00   70.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       60.0000   65.0000  -11.8221 40

 51 omega   61.00   88.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       60.0000   76.0000  149.6596 27

 52 omega   28.00   53.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       60.0000   76.0000  149.6596 25

 53 omega   36.00   63.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       64.0000   77.0000  154.6798 27

 54 omega   32.00   64.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       64.0000   77.0000   66.7984 32

 55 omega   35.00   62.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   75.0000 -156.6453 27

 56 omega   37.00   87.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   77.0000  -90.9120 50

 57 omega  107.00  134.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   77.0000   -7.0817 27

 58 omega   35.00   62.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   77.0000   -7.0817 27

 59 omega   36.00   63.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   75.0000 -123.3939 27

 60 omega   38.00   69.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   77.0000   35.5733 31

 61 omega  107.00  134.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       68.0000   75.0000 -156.6453 27

 62 omega   46.00   72.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       76.0000   60.0000  124.3769 26

 63 omega   44.00   71.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -       76.0000   70.0000  168.2889 27

 64 omega   57.00   84.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
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 65 omega   52.00   77.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -       84.0000   72.0000    6.4562 25

 66 omega   62.00   87.00   1.0000   13.5000
omega____ theta____ kappa____ phi______ frames
    -       88.0000   63.0000 -171.7239 25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0804156000
_diffrn_orient_matrix_UB_12      0.0734272000
_diffrn_orient_matrix_UB_13      0.1425390000
_diffrn_orient_matrix_UB_21      0.0165649000
_diffrn_orient_matrix_UB_22      -0.1520818000
_diffrn_orient_matrix_UB_23      0.0379975000
_diffrn_orient_matrix_UB_31      0.1827354000
_diffrn_orient_matrix_UB_32      0.0685652000
_diffrn_orient_matrix_UB_33      -0.0411783000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0534
_diffrn_reflns_av_unetI/netI     0.0389
_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       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10404
_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         72.498
_diffrn_reflns_theta_min         4.396
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    5.273
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.66073
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.37.35 (release 13-08-2014 CrysAlis171 .NET)
(compiled Aug 13 2014,18:06:01)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_description       prism
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.925
_refine_diff_density_min         -0.695
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2914
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0347
_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^)+(0.0518P)^2^+0.5666P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0919
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2532
_reflns_number_total             2914
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj02718h2.cif
_cod_data_source_block           pd_123
_cod_depositor_comments
'Adding full bibliography for 7057891--7057914.cif.'
_cod_original_cell_volume        734.60(7)
_cod_database_code               7057907
_shelxl_version_number           2013-4
_reflns_odcompleteness_completeness 97.82
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     77.49
_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), C9(H9), C15(H15), C16(H16), C17(H17), C18(H18), C19(H19)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C13(H13A,H13B,H13C)
;