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_7057898
_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         'C20 H14 N2 O'
_chemical_formula_sum            'C20 H14 N2 O'
_chemical_formula_weight         298.33
_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             2016-11-24
_audit_creation_method
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Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_audit_update_record
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2017-03-19 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                73.451(5)
_cell_angle_beta                 78.454(6)
_cell_angle_gamma                86.790(4)
_cell_formula_units_Z            4
_cell_length_a                   9.9809(7)
_cell_length_b                   10.7407(4)
_cell_length_c                   14.9870(10)
_cell_measurement_reflns_used    4107
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.5690
_cell_measurement_theta_min      3.1120
_cell_volume                     1508.92(16)
_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, 2015)'
_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 0.990
_diffrn_measurement_details
;
  1 omega  -37.00   12.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787   38.0000  120.0000 49

  2 omega  -65.00   29.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787   57.0000    0.0000 94

  3 omega   69.00  130.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -       40.3787  178.0000  150.0000 61

  4 omega  102.00  169.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000  -30.0000 67

  5 omega  109.00  177.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000  -60.0000 68

  6 omega  104.00  174.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000   60.0000 70

  7 omega  111.00  138.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000  -60.0000 27

  8 omega   89.00  114.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  -60.0000 25

  9 omega   60.00  133.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000 -150.0000 73

 10 omega   61.00  114.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000 -180.0000 53

 11 omega   36.00   88.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  -60.0000 52

 12 omega   50.00  109.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000    0.0000 59

 13 omega   73.00  100.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  120.0000 27

 14 omega   48.00   89.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   90.0000 41

 15 omega   52.00   91.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  150.0000 39

 16 omega   43.00   68.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  120.0000 25

 17 omega   42.00   85.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000   60.0000 43

 18 omega   38.00   78.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000   30.0000 40

 19 omega   34.00   60.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000  -60.0000 26

 20 omega   39.00   67.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  -60.0000 28

 21 omega   40.00   70.00   1.0000    2.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  -90.0000 30

 22 omega -117.00  -15.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  -77.0000 -120.0000 102

 23 omega -116.00  -12.00   1.0000    1.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  -77.0000  150.0000 104
;
_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      0.1178415000
_diffrn_orient_matrix_UB_12      0.0029032000
_diffrn_orient_matrix_UB_13      0.0518946000
_diffrn_orient_matrix_UB_21      -0.1024938000
_diffrn_orient_matrix_UB_22      -0.0265899000
_diffrn_orient_matrix_UB_23      0.0950044000
_diffrn_orient_matrix_UB_31      0.0206633000
_diffrn_orient_matrix_UB_32      -0.1472202000
_diffrn_orient_matrix_UB_33      0.0149311000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0330
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10430
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.473
_diffrn_reflns_theta_min         3.135
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.651
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.86225
_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    1.313
_exptl_crystal_description       prism
_exptl_crystal_F_000             624
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.332
_refine_diff_density_min         -0.168
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     415
_refine_ls_number_reflns         5945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0559
_refine_ls_R_factor_gt           0.0435
_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^)+(0.0572P)^2^+0.4076P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1102
_refine_ls_wR_factor_ref         0.1209
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4799
_reflns_number_total             5945
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj02718h2.cif
_cod_data_source_block           as_56
_cod_depositor_comments
'Adding full bibliography for 7057891--7057914.cif.'
_cod_database_code               7057898
_shelxl_version_number           2013-4
_reflns_odcompleteness_completeness 99.81
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_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), C8(H8), C9(H9), C11(H11), C12(H12), C13(H13), C14(H14),
 C15(H15), C19(H19), C20(H20), C21(H21), C22(H22), C23(H23), C6A(H6A), C7A(H7A),
  C8A(H8A), C9A(H9A), C11A(H11A), C12A(H12A), C13A(H13A), C14A(H14A),
 C15A(H15A), C19A(H19A), C20A(H20A), C21A(H21A), C22A(H22A), C23A(H23A)
;