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_7057911
_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 Br2 Cu2 N4 O2'
_chemical_formula_sum            'C34 H32 Br2 Cu2 N4 O2'
_chemical_formula_weight         815.53
_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             2016-09-01
_audit_creation_method
;
Olex2 1.2
(compiled 2016.08.25 svn.r3337 for OlexSys, GUI svn.r5221)
;
_audit_update_record
;
2017-03-19 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.972(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   26.9791(11)
_cell_length_b                   8.2871(3)
_cell_length_c                   14.1074(5)
_cell_measurement_reflns_used    4403
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.9900
_cell_measurement_theta_min      5.5750
_cell_volume                     3142.2(2)
_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
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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 0.995
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_details
;
  1 omega  -29.00   26.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.3104   38.0000   90.0000 55

  2 omega  -16.00   11.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.3104   38.0000  -30.0000 27

  3 omega  -50.00   31.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.3104   38.0000  -60.0000 81

  4 omega   36.00   75.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       41.3104  -99.0000  -60.0000 39

  5 omega   30.00   57.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000  -60.0000 27

  6 omega   80.00  108.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000  -60.0000 28

  7 omega   75.00  109.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000 -120.0000 34

  8 omega   78.00  109.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000 -120.0000 31

  9 omega   91.00  121.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000 -180.0000 30

 10 omega   63.00  133.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -61.0000 -150.0000 70

 11 omega   86.00  172.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000  -90.0000 86

 12 omega  108.00  178.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000 -150.0000 70

 13 omega   66.00  130.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -       41.3104  178.0000 -180.0000 64

 14 omega  129.00  176.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000  120.0000 47

 15 omega  101.00  177.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000  150.0000 76

 16 omega   84.00  111.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   30.0000  120.0000 27

 17 omega   46.00   97.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000   60.0000 51

 18 omega   62.00   96.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000    0.0000 34

 19 omega   73.00  121.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000   90.0000 48

 20 omega   50.00   90.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  120.0000 40

 21 omega   36.00  129.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000   60.0000 93

 22 omega   44.00   72.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000   90.0000 28

 23 omega   39.00   98.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -45.0000  -60.0000 59

 24 omega   48.00   85.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000 -120.0000 37

 25 omega   31.00   73.00   1.0000    5.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000 -120.0000 42

 26 omega -113.00  -38.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      -41.3104  -57.0000  150.0000 75
;
_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      0.0532018500
_diffrn_orient_matrix_UB_12      -0.0314884500
_diffrn_orient_matrix_UB_13      -0.0274709000
_diffrn_orient_matrix_UB_21      0.0201937500
_diffrn_orient_matrix_UB_22      0.1282117500
_diffrn_orient_matrix_UB_23      0.0724450000
_diffrn_orient_matrix_UB_31      0.0070290500
_diffrn_orient_matrix_UB_32      -0.1307670500
_diffrn_orient_matrix_UB_33      0.0775591000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0502
_diffrn_reflns_av_unetI/netI     0.0383
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       33
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            11659
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.468
_diffrn_reflns_theta_min         3.289
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.954
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.51218
_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    1.724
_exptl_crystal_description       prism
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.268
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.119
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     202
_refine_ls_number_reflns         3120
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.033
_refine_ls_R_factor_all          0.0472
_refine_ls_R_factor_gt           0.0386
_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^)+(0.0716P)^2^+0.0829P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0966
_refine_ls_wR_factor_ref         0.1049
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2698
_reflns_number_total             3120
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj02718h2.cif
_cod_data_source_block           xrd_38_2
_cod_depositor_comments
'Adding full bibliography for 7057891--7057914.cif.'
_cod_database_code               7057911
_shelxl_version_number           2013-4
_reflns_odcompleteness_completeness 99.32
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     72.42
_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(H22A,H22B,H22C)
;