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_7057894
_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         'C15 H11 Br N2 O'
_chemical_formula_sum            'C15 H11 Br N2 O'
_chemical_formula_weight         315.17
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 95.696(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   8.1114(2)
_cell_length_b                   16.2246(4)
_cell_length_c                   19.1312(4)
_cell_measurement_reflns_used    2907
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      76.0180
_cell_measurement_theta_min      4.6480
_cell_volume                     2505.32(10)
_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    'ShelXS (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 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_details
;
  1 omega   31.00   87.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       40.3787  -19.0000  -60.0000 56

  2 omega   40.00   90.00   1.0000   10.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   30.0000 50

  3 omega   54.00   80.00   1.0000   10.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000   60.0000 26

  4 omega   31.00  109.00   1.0000   10.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000   60.0000 78

  5 omega   37.00  102.00   1.0000   10.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000 -112.0000    0.0000 65

  6 omega   58.00   99.00   1.0000   10.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000  -90.0000 41

  7 omega   76.00  106.00   1.0000   10.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000 -150.0000 30

  8 omega   52.00   86.00   1.0000   10.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -30.0000 -120.0000 34

  9 omega   86.00  154.00   1.0000   10.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000 -120.0000 68

 10 omega   88.00  178.00   1.0000   10.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000   45.0000  -60.0000 90

 11 omega   95.00  148.00   1.0000   10.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  178.0000  -90.0000 53

 12 omega  -27.00   22.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787   38.0000 -150.0000 49

 13 omega   30.00   55.00   1.0000   10.5000
omega____ theta____ kappa____ phi______ frames
    -      113.0000  -95.0000 -150.0000 25

 14 omega    9.00   79.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -       40.3787  -99.0000 -120.0000 70

 15 omega -110.00  -23.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  -38.0000  -90.0000 87

 16 omega -106.00  -15.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787  -38.0000    0.0000 91

 17 omega   -6.00   21.00   1.0000    3.5000
omega____ theta____ kappa____ phi______ frames
    -      -40.3787   38.0000  -60.0000 27
;
_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      0.1042633000
_diffrn_orient_matrix_UB_12      -0.0332456000
_diffrn_orient_matrix_UB_13      -0.0568921000
_diffrn_orient_matrix_UB_21      0.0139276000
_diffrn_orient_matrix_UB_22      -0.0840638000
_diffrn_orient_matrix_UB_23      0.0375547000
_diffrn_orient_matrix_UB_31      -0.1592873000
_diffrn_orient_matrix_UB_32      -0.0290660000
_diffrn_orient_matrix_UB_33      -0.0435914000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0411
_diffrn_reflns_av_unetI/netI     0.0401
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            6338
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.439
_diffrn_reflns_theta_min         4.646
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.408
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.53921
_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    1.671
_exptl_crystal_description       prism
_exptl_crystal_F_000             1264
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.616
_refine_diff_density_rms         0.098
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     173
_refine_ls_number_reflns         2482
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0399
_refine_ls_R_factor_gt           0.0346
_refine_ls_shift/su_max          0.00
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0589P)^2^+0.5702P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0907
_refine_ls_wR_factor_ref         0.0955
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2213
_reflns_number_total             2482
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj02718h2.cif
_cod_data_source_block           isbd_16_2
_cod_depositor_comments
'Adding full bibliography for 7057891--7057914.cif.'
_cod_database_code               7057894
_shelxl_version_number           2013-4
_reflns_odcompleteness_completeness 99.92
_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)
;