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_7057910
_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         'C34 H32 Cu2 I2 N4 O2'
_chemical_formula_sum            'C34 H32 Cu2 I2 N4 O2'
_chemical_formula_weight         909.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-03-18
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-03-19 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 93.2951(13)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   27.2980(4)
_cell_length_b                   8.22746(15)
_cell_length_c                   14.3942(3)
_cell_measurement_reflns_used    10696
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.2940
_cell_measurement_theta_min      5.5730
_cell_volume                     3227.49(10)
_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 1.000
_diffrn_measurement_details
;
  1 omega  -35.00   15.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.3104   38.0000  -60.0000 50

  2 omega  -42.00   28.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.3104   38.0000 -120.0000 70

  3 omega  -46.00   33.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.3104   38.0000    0.0000 79

  4 omega  -60.00  -16.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.3104   77.0000   90.0000 44

  5 omega   94.00  119.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
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  6 omega  105.00  173.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000  -60.0000 68

  7 omega  137.00  177.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000  -90.0000 40

  8 omega  105.00  135.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000  -60.0000 30

  9 omega   97.00  130.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000  -90.0000 33

 10 omega   88.00  113.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000  -60.0000 25

 11 omega   98.00  178.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000 -180.0000 80

 12 omega  109.00  136.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000 -180.0000 27

 13 omega   64.00   98.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000 -180.0000 34

 14 omega   61.00   87.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  -90.0000 26

 15 omega   51.00   80.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000  -60.0000 29

 16 omega   56.00  103.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000    0.0000 47

 17 omega  105.00  131.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000   60.0000 26

 18 omega   69.00   95.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000    0.0000 26

 19 omega   60.00   92.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000   60.0000 32

 20 omega   57.00   93.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000   60.0000 36

 21 omega   50.00   81.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000    0.0000 31

 22 omega   63.00   88.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   15.0000   60.0000 25

 23 omega   86.00  111.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000  120.0000 25

 24 omega  128.00  154.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000  150.0000 26

 25 omega  129.00  159.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  125.0000  150.0000 30

 26 omega  102.00  167.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  125.0000  120.0000 65

 27 omega   44.00   84.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000   30.0000 40

 28 omega   50.00   75.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000   90.0000 25

 29 omega   40.00   85.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -26.0000  139.0000 45

 30 omega   39.00   64.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000   90.0000 25

 31 omega   33.00  106.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000   60.0000 73

 32 omega   42.00   67.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000 -120.0000 25

 33 omega   48.00   95.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000 -180.0000 47

 34 omega  -70.00  -10.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.3104  -77.0000  -90.0000 60

 35 omega -114.00  -88.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.3104  -77.0000  -90.0000 26

 36 omega  -46.00  -13.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.3104  -57.0000   60.0000 33

 37 omega  -69.00  -13.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.3104  -57.0000  -60.0000 56

 38 omega  -53.00  -13.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.3104  -57.0000    0.0000 40

 39 omega  -42.00  -11.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.3104  -77.0000  -30.0000 31

 40 omega   82.00  109.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   72.0000   77.2249 27

 41 omega   84.00  113.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   56.0000  107.7438 29

 42 omega   85.00  133.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   50.0000   57.6670 48

 43 omega   80.00  105.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000   90.0000 25

 44 omega   79.00  105.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000    0.0000 26

 45 omega  129.00  160.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000    0.0000 31

 46 omega  143.00  169.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000  120.0000 26

 47 omega   83.00  134.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000   30.0000 51

 48 omega  125.00  155.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -15.0000   60.0000 30

 49 omega   84.00  111.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   55.0000  106.8643 27

 50 omega   79.00  110.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000   60.0000 31

 51 omega   79.00  105.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000  -30.0000 26

 52 omega   79.00  127.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000   30.0000 48

 53 omega   87.00  131.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000  -30.0000 44

 54 omega   88.00  136.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000   90.0000 48

 55 omega   44.00   70.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  120.0000 26

 56 omega   34.00   84.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -15.0000   60.0000 50

 57 omega   86.00  112.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000    0.0000 26

 58 omega   86.00  177.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000   30.0000 91

 59 omega   86.00  116.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000  120.0000 30

 60 omega  117.00  143.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000    0.0000 26

 61 omega   84.00  110.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000  -30.0000 26

 62 omega   84.00  109.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000   60.0000 25

 63 omega  118.00  154.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  125.0000   30.0000 36

 64 omega   87.00  113.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000   90.0000 26

 65 omega   83.00  112.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000    0.0000 29

 66 omega   62.00   88.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -32.0000   34.4067 26

 67 omega   87.00  112.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   45.0000   60.0000 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      -0.0048364000
_diffrn_orient_matrix_UB_12      -0.0481543000
_diffrn_orient_matrix_UB_13      -0.1035764000
_diffrn_orient_matrix_UB_21      0.0549984000
_diffrn_orient_matrix_UB_22      -0.0430502000
_diffrn_orient_matrix_UB_23      0.0033437000
_diffrn_orient_matrix_UB_31      -0.0121520000
_diffrn_orient_matrix_UB_32      -0.1757050000
_diffrn_orient_matrix_UB_33      0.0275469000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0676
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23592
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.493
_diffrn_reflns_theta_min         3.243
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    16.944
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.22793
_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            'dark red'
_exptl_crystal_density_diffrn    1.872
_exptl_crystal_description       lamina
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.616
_refine_diff_density_min         -1.544
_refine_diff_density_rms         0.174
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0373
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0769P)^2^+0.3698P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0978
_refine_ls_wR_factor_ref         0.1004
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3041
_reflns_number_total             3212
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj02718h2.cif
_cod_data_source_block           xrd_21
_cod_depositor_comments
'Adding full bibliography for 7057891--7057914.cif.'
_cod_original_cell_volume        3227.49(9)
_cod_database_code               7057910
_shelxl_version_number           2013-4
_reflns_odcompleteness_completeness 94.26
_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), C15(H15), C16(H16), C17(H17)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C21(H21A,H21B,H21C), C22(H22B,H22A,H22C)
;