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_7057901
_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         'C32 H28 Cl2 Cu N4 O2'
_chemical_formula_sum            'C32 H28 Cl2 Cu N4 O2'
_chemical_formula_weight         635.02
_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             2017-01-25
_audit_creation_method
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Olex2 1.2
(compiled 2017.01.04 svn.r3372 for OlexSys, GUI svn.r5292)
;
_audit_update_record
;
2017-03-19 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                74.790(5)
_cell_angle_beta                 65.400(7)
_cell_angle_gamma                76.151(5)
_cell_formula_units_Z            1
_cell_length_a                   8.9050(7)
_cell_length_b                   9.2277(4)
_cell_length_c                   9.8071(7)
_cell_measurement_reflns_used    2054
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.7930
_cell_measurement_theta_min      5.0230
_cell_volume                     699.24(9)
_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    'ShelXT (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 0.974
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_details
;
  1 omega -111.00  -14.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  -57.0000  -30.0000 97

  2 omega   -5.00   36.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787   38.0000 -120.0000 41

  3 omega  -37.00   36.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787   38.0000  120.0000 73

  4 omega  -66.00   11.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787   57.0000 -150.0000 77

  5 omega   84.00  121.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       40.3787  178.0000 -180.0000 37

  6 omega   62.00  130.00   1.0000   12.5000
omega____ theta____ kappa____ phi______ frames
    -       40.3787  178.0000   30.0000 68

  7 omega   87.00  177.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000  -90.0000 90

  8 omega   35.00   91.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  -60.0000 56

  9 omega  108.00  147.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000 -150.0000 39

 10 omega   35.00   76.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -120.0000 41

 11 omega  129.00  176.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000 -150.0000 47

 12 omega   76.00  143.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000   90.0000 67

 13 omega   89.00  114.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000 -180.0000 25

 14 omega   67.00  113.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  -60.0000 46

 15 omega  122.00  148.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000 -150.0000 26

 16 omega   96.00  125.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000    0.0000 29

 17 omega   54.00  111.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000   60.0000 57

 18 omega   43.00  122.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -61.0000   30.0000 79

 19 omega  130.00  175.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000    0.0000 45

 20 omega   57.00   93.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000  -30.0000 36

 21 omega   35.00   87.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   90.0000 52

 22 omega   62.00   87.00   1.0000   35.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -180.0000 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      0.1252817000
_diffrn_orient_matrix_UB_12      0.0114141000
_diffrn_orient_matrix_UB_13      -0.1665857000
_diffrn_orient_matrix_UB_21      -0.1242934000
_diffrn_orient_matrix_UB_22      -0.0512202000
_diffrn_orient_matrix_UB_23      -0.0431730000
_diffrn_orient_matrix_UB_31      -0.0766333000
_diffrn_orient_matrix_UB_32      0.1668907000
_diffrn_orient_matrix_UB_33      -0.0358193000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0535
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            4591
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.498
_diffrn_reflns_theta_min         5.022
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.167
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.79119
_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            orange
_exptl_crystal_density_diffrn    1.508
_exptl_crystal_description       prism
_exptl_crystal_F_000             327
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     189
_refine_ls_number_reflns         2689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0389
_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^)+(0.0524P)^2^+0.0465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1030
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2294
_reflns_number_total             2689
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj02718h2.cif
_cod_data_source_block           pd_163
_cod_depositor_comments
'Adding full bibliography for 7057891--7057914.cif.'
_cod_database_code               7057901
_shelxl_version_number           2013-4
_reflns_odcompleteness_completeness 96.94
_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), C9(H9), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C19(H19A,H19B,H19C)
;
_olex2_submission_special_instructions 'No special instructions were received'