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_7057906
_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         'C16 H14 N2 O'
_chemical_formula_sum            'C16 H14 N2 O'
_chemical_formula_weight         250.29
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2016-11-24
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_audit_update_record
;
2017-03-19 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.932(8)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.0075(8)
_cell_length_b                   6.8883(8)
_cell_length_c                   10.3867(11)
_cell_measurement_reflns_used    1858
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.2540
_cell_measurement_theta_min      4.2790
_cell_volume                     636.64(12)
_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, 2015)'
_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 0.999
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega -116.00  -13.00   1.0000    8.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.2537  -77.0000  120.0000 103

  2 omega -109.00  -69.00   1.0000    8.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.2537 -151.0000 -132.0000 40

  3 omega    6.00   36.00   1.0000    8.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.2537   38.0000 -120.0000 30

  4 omega   59.00  118.00   1.0000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       40.2537  178.0000  150.0000 59

  5 omega   47.00   95.00   1.0000   16.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  -60.0000 48

  6 omega   61.00   95.00   1.0000   16.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000 -150.0000 34

  7 omega   30.00   70.00   1.0000   16.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000 -150.0000 40

  8 omega   36.00   86.00   1.0000   16.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   90.0000 50

  9 omega   56.00  106.00   1.0000   16.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000  150.0000 50

 10 omega   29.00   99.00   1.0000   16.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000 -120.0000 70

 11 omega   48.00   87.00   1.0000   16.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -180.0000 39

 12 omega   41.00   66.00   1.0000   16.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -150.0000 25

 13 omega  127.00  170.00   1.0000   16.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000   30.0000 43

 14 omega   55.00   95.00   1.0000   16.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000   30.0000 40

 15 omega -114.00  -20.00   1.0000    8.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.2537  -38.0000  150.0000 94

 16 omega   89.00  117.00   1.0000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       40.2537 -178.0000   30.0000 28

 17 omega   95.00  128.00   1.0000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       40.2537  178.0000 -150.0000 33

 18 omega   60.00   86.00   1.0000    8.5000
omega____ theta____ kappa____ phi______ frames
    -       40.2537 -178.0000   30.0000 26

 19 omega   86.00  113.00   1.0000   16.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -180.0000 27

 20 omega  135.00  161.00   1.0000   16.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  150.0000 26

 21 omega   83.00  110.00   1.0000   16.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  150.0000 27

 22 omega  142.00  172.00   1.0000   16.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000   90.0000 30

 23 omega  144.00  172.00   1.0000   16.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  120.0000 28

 24 omega   84.00  109.00   1.0000   16.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000   60.0000 25

 25 omega   89.00  129.00   1.0000   16.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000 -150.0000 40

 26 omega  121.00  148.00   1.0000   16.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000 -180.0000 27

 27 omega   79.00  106.00   1.0000   16.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000   90.0000 27

 28 omega   79.00  109.00   1.0000   16.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  120.0000 30

 29 omega   87.00  114.00   1.0000   16.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000 -180.0000 27

 30 omega   83.00  139.00   1.0000   16.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  120.0000 56

 31 omega   85.00  112.00   1.0000   16.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000 -150.0000 27

 32 omega   88.00  133.00   1.0000   16.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000   90.0000 45

 33 omega   80.00  107.00   1.0000   16.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000  150.0000 27

 34 omega   86.00  126.00   1.0000   16.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000  120.0000 40

 35 omega   79.00  145.00   1.0000   16.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   77.0000   60.0000 66

 36 omega   89.00  116.00   1.0000   16.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000 -180.0000 27

 37 omega   83.00  109.00   1.0000   16.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000   90.0000 26

 38 omega   84.00  111.00   1.0000   16.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000 -180.0000 27
;
_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      -0.1385971000
_diffrn_orient_matrix_UB_12      -0.0769648000
_diffrn_orient_matrix_UB_13      0.0541557000
_diffrn_orient_matrix_UB_21      0.0748243000
_diffrn_orient_matrix_UB_22      0.0531434000
_diffrn_orient_matrix_UB_23      0.1391484000
_diffrn_orient_matrix_UB_31      -0.0718788000
_diffrn_orient_matrix_UB_32      0.2031528000
_diffrn_orient_matrix_UB_33      -0.0157217000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0705
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5071
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.427
_diffrn_reflns_theta_min         4.309
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.659
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46636
_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            'translucent colorless'
_exptl_crystal_density_diffrn    1.306
_exptl_crystal_description       prism
_exptl_crystal_F_000             264
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.538
_refine_diff_density_min         -0.311
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     123
_refine_ls_number_reflns         1373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.062
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0694
_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^)+(0.1441P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1766
_refine_ls_wR_factor_ref         0.1970
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1107
_reflns_number_total             1373
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj02718h2.cif
_cod_data_source_block           isbd_19
_cod_depositor_comments
'Adding full bibliography for 7057891--7057914.cif.'
_cod_original_cell_volume        636.64(11)
_cod_database_code               7057906
_shelxl_version_number           2013-4
_reflns_odcompleteness_completeness 99.71
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     72.42
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C6(H6), C7(H7), C9(H9), C14(H14), C15(H15), C16(H16)
;