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_7057914
_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 H22 Br4 Cu2 N4 O2'
_chemical_formula_sum            'C30 H22 Br4 Cu2 N4 O2'
_chemical_formula_weight         917.23
_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             2016-07-04
_audit_creation_method
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Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
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_audit_update_record
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2017-03-19 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.501(4)
_cell_angle_beta                 96.474(4)
_cell_angle_gamma                115.484(6)
_cell_formula_units_Z            1
_cell_length_a                   8.5542(4)
_cell_length_b                   9.5043(6)
_cell_length_c                   10.1464(4)
_cell_measurement_reflns_used    3227
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.8110
_cell_measurement_theta_min      4.3820
_cell_volume                     738.40(8)
_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
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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_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_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 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
  1 omega  -25.00   26.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4354  -77.0000  -90.0000 51

  2 omega   28.00   56.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4354  -77.0000  -90.0000 28

  3 omega   39.00   73.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4354  -99.0000 -180.0000 34

  4 omega   40.00   73.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000 -150.0000 33

  5 omega   91.00  121.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000 -150.0000 30

  6 omega   55.00  106.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000  -30.0000 51

  7 omega   94.00  121.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000   30.0000 27

  8 omega   59.00   90.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000  -30.0000 31

  9 omega   56.00   83.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -30.0000   60.0000 27

 10 omega   42.00  143.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -77.0000  -60.0000 101

 11 omega   83.00  172.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   61.0000   90.0000 89

 12 omega  142.00  176.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  125.0000    0.0000 34

 13 omega  143.00  170.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  125.0000  -90.0000 27

 14 omega   97.00  130.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  125.0000  -90.0000 33

 15 omega   94.00  128.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  125.0000    0.0000 34

 16 omega   99.00  152.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  125.0000   30.0000 53

 17 omega   79.00  157.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000  -30.0000 78

 18 omega   83.00  174.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000   77.0000    0.0000 91

 19 omega   61.00  123.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4354  178.0000   60.0000 62

 20 omega    0.00   26.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354   38.0000 -150.0000 26

 21 omega  -50.00   33.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354   38.0000 -180.0000 83

 22 omega -105.00  -15.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354  -57.0000   30.0000 90

 23 omega   40.00   77.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000  -95.0000 -150.0000 37

 24 omega   49.00  116.00   1.0000    2.0000
omega____ theta____ kappa____ phi______ frames
    -      112.0000 -125.0000  150.0000 67

 25 omega  -82.00   -5.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354   19.0000  150.0000 77

 26 omega  -79.00  -25.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354  -38.0000  120.0000 54

 27 omega -115.00  -84.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -41.4354  -38.0000  120.0000 31

 28 omega   75.00  118.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4354  178.0000  150.0000 43

 29 omega    7.00   32.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       41.4354   84.0000 -125.2968 25

 30 omega   11.00   36.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       46.0000   84.0000   86.3254 25

 31 omega   16.00   41.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       50.0000   81.0000  148.7820 25

 32 omega   20.00   45.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       54.0000   81.0000  -82.8940 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      0.0968473000
_diffrn_orient_matrix_UB_12      0.1722514000
_diffrn_orient_matrix_UB_13      0.0530665000
_diffrn_orient_matrix_UB_21      0.1163237000
_diffrn_orient_matrix_UB_22      -0.0424900000
_diffrn_orient_matrix_UB_23      0.1034853000
_diffrn_orient_matrix_UB_31      0.1325384000
_diffrn_orient_matrix_UB_32      0.0299712000
_diffrn_orient_matrix_UB_33      -0.0996019000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0382
_diffrn_reflns_av_unetI/netI     0.0466
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_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       9
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6459
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.443
_diffrn_reflns_theta_min         4.395
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    8.417
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.44076
_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    2.063
_exptl_crystal_description       prism
_exptl_crystal_F_000             444
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.701
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     191
_refine_ls_number_reflns         2921
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.042
_refine_ls_R_factor_all          0.0418
_refine_ls_R_factor_gt           0.0336
_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^)+(0.0446P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0784
_refine_ls_wR_factor_ref         0.0835
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2537
_reflns_number_total             2921
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj02718h2.cif
_cod_data_source_block           xrd_31
_cod_depositor_comments
'Adding full bibliography for 7057891--7057914.cif.'
_cod_original_cell_volume        738.40(7)
_cod_database_code               7057914
_shelxl_version_number           2013-4
_reflns_odcompleteness_completeness 99.59
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     71.98
_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), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C)
;