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_7057908
_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         'C36 H36 Cu2 I2 N4 O2'
_chemical_formula_sum            'C36 H36 Cu2 I2 N4 O2'
_chemical_formula_weight         937.57
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2016-10-18
_audit_creation_method
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;
_audit_update_record
;
2017-03-19 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 111.451(14)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.5090(16)
_cell_length_b                   7.8740(9)
_cell_length_c                   15.023(2)
_cell_measurement_reflns_used    1387
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      75.2960
_cell_measurement_theta_min      5.9340
_cell_volume                     1707.5(4)
_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 0.997
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_details
;
  1 omega  -48.00   29.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787   38.0000  150.0000 77

  2 omega -120.00  -36.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  178.0000 -180.0000 84

  3 omega  -37.00   52.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       40.3787  -77.0000  150.0000 89

  4 omega  101.00  128.00   1.0000   10.0000
omega____ theta____ kappa____ phi______ frames
    -       40.3787  178.0000 -150.0000 27

  5 omega   75.00  107.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000   90.0000 32

  6 omega   29.00   99.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000  -90.0000 70

  7 omega   69.00   97.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  150.0000 28

  8 omega   88.00  114.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   61.0000  120.0000 26

  9 omega  103.00  168.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000 -150.0000 65

 10 omega   76.00  107.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000  -30.0000 31

 11 omega  151.00  177.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000   30.0000 26

 12 omega   89.00  114.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000 -150.0000 25

 13 omega   53.00   79.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000  -60.0000 26

 14 omega  153.00  178.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   15.0000  -60.0000 25

 15 omega   83.00  155.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000   60.0000 72

 16 omega   67.00  107.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000 -180.0000 40

 17 omega   90.00  115.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  -90.0000 25

 18 omega   45.00   71.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000 -150.0000 26

 19 omega   94.00  146.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000 -150.0000 52

 20 omega   65.00   99.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -77.0000  -30.0000 34

 21 omega   41.00   66.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000  -90.0000 25

 22 omega  115.00  140.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000   30.0000 25

 23 omega   36.00   61.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   60.0000 25

 24 omega   39.00   89.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  -60.0000 50

 25 omega   84.00  134.00   1.0000   27.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   30.0000 -150.0000 50
;
_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      0.0029787000
_diffrn_orient_matrix_UB_12      -0.1922028000
_diffrn_orient_matrix_UB_13      -0.0173597000
_diffrn_orient_matrix_UB_21      0.0314709000
_diffrn_orient_matrix_UB_22      0.0357526000
_diffrn_orient_matrix_UB_23      -0.0844013000
_diffrn_orient_matrix_UB_31      0.1019428000
_diffrn_orient_matrix_UB_32      -0.0049931000
_diffrn_orient_matrix_UB_33      0.0687019000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1407
_diffrn_reflns_av_unetI/netI     0.1389
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            9644
_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         72.475
_diffrn_reflns_theta_min         3.061
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    16.036
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.64498
_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            red
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_description       prism
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.200
_refine_diff_density_min         -1.239
_refine_diff_density_rms         0.250
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3370
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.1073
_refine_ls_R_factor_gt           0.0710
_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^)+(0.0924P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1714
_refine_ls_wR_factor_ref         0.2048
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2268
_reflns_number_total             3370
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj02718h2.cif
_cod_data_source_block           pd_112
_cod_depositor_comments
'Adding full bibliography for 7057891--7057914.cif.'
_cod_database_code               7057908
_shelxl_version_number           2013-4
_reflns_odcompleteness_completeness 94.62
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     80.07
_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), C17(H17)
2.b Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C21(H21A,H21B,
 H21C)
;