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_7057903
_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 Cl2 Cu2 N4 O2'
_chemical_formula_sum            'C36 H36 Cl2 Cu2 N4 O2'
_chemical_formula_weight         754.67
_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             2016-11-24
_audit_creation_method
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_audit_update_record
;
2017-03-19 deposited with the CCDC.
2018-10-29 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 114.64(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.435(8)
_cell_length_b                   8.1831(15)
_cell_length_c                   14.316(6)
_cell_measurement_reflns_used    1059
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      74.3920
_cell_measurement_theta_min      5.4360
_cell_volume                     1643.6(13)
_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 0.985
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_details
;
  1 omega -119.00   -9.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.8787  -77.0000 -180.0000 110

  2 omega -109.00  -34.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.8787  178.0000 -180.0000 75

  3 omega  -71.00  -44.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -      -39.8787  178.0000    0.0000 27

  4 omega    2.00   57.00   1.0000   50.0000
omega____ theta____ kappa____ phi______ frames
    -       39.8787  -99.0000   30.0000 55

  5 omega   47.00   87.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000  150.0000 40

  6 omega   38.00   75.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000 -120.0000 37

  7 omega   43.00   91.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  -60.0000 48

  8 omega   74.00  104.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000 -120.0000 30

  9 omega   34.00  107.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000 -180.0000 73

 10 omega   61.00   96.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  -30.0000 35

 11 omega   37.00   78.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   60.0000 41

 12 omega   88.00  170.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000   90.0000 82

 13 omega   56.00   95.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000 -180.0000 39

 14 omega   69.00   96.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -45.0000  120.0000 27

 15 omega  132.00  157.00   1.0000   45.0000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  112.0000 -150.0000 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      0.0687795000
_diffrn_orient_matrix_UB_12      0.1435315000
_diffrn_orient_matrix_UB_13      0.0128049000
_diffrn_orient_matrix_UB_21      -0.0842501000
_diffrn_orient_matrix_UB_22      0.1055988000
_diffrn_orient_matrix_UB_23      -0.0715362000
_diffrn_orient_matrix_UB_31      -0.0156544000
_diffrn_orient_matrix_UB_32      0.0608946000
_diffrn_orient_matrix_UB_33      0.0935985000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.1286
_diffrn_reflns_av_unetI/netI     0.1499
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5753
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         69.983
_diffrn_reflns_theta_min         3.150
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    3.405
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.24588
_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    1.525
_exptl_crystal_description       prism
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.01
_refine_diff_density_max         2.901
_refine_diff_density_min         -2.029
_refine_diff_density_rms         0.234
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.372
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     212
_refine_ls_number_reflns         3059
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.372
_refine_ls_R_factor_all          0.2246
_refine_ls_R_factor_gt           0.1451
_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^)+(0.2000P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3741
_refine_ls_wR_factor_ref         0.4590
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1493
_reflns_number_total             3059
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj02718h2.cif
_cod_data_source_block           pd_145
_cod_depositor_comments
'Adding full bibliography for 7057891--7057914.cif.'
_cod_original_cell_volume        1643.5(13)
_cod_database_code               7057903
_shelxl_version_number           2013-4
_reflns_odcompleteness_completeness 98.24
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     69.95
_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)
;