Cu(ii) complex of a new isoindole derivative: structure, catecholase like activity, antimicrobial properties and bio-molecular interactions
Adhikari, Sangita; Lohar, Sisir; Kumari, Babli; Banerjee, Aparna; Bandopadhyay, Rajib; Matalobos, Jesús Sanmartín; Das, Debasis; New J. Chem. 40 (2016) 10094–; doi:10.1039/C6NJ02193J

data_7055820
_publ_section_title
;
 Cu(ii) complex of a new isoindole derivative: structure, catecholase like
 activity, antimicrobial properties and bio-molecular interactions
;
_journal_issue                   12
_journal_name_full               'New J. Chem.'
_journal_page_first              10094
_journal_paper_doi               10.1039/C6NJ02193J
_journal_volume                  40
_journal_year                    2016
_chemical_formula_moiety         'C20 H16 Cl2 Cu N4 O'
_chemical_formula_sum            'C20 H16 Cl2 Cu N4 O'
_chemical_formula_weight         462.81
_chemical_name_common            DDJS-43
_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
_atom_sites_solution_secondary   difmap
_audit_conform_dict_location     ftp://ftp.iucr.org/pub/cif_core.dic
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.4.3
_audit_creation_date             2016-09-05T19:32:46-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_audit_update_record
;
2016-09-06 deposited with the CCDC.
2016-10-12 downloaded from the CCDC.
;
_cell_angle_alpha                95.949(3)
_cell_angle_beta                 91.000(3)
_cell_angle_gamma                99.504(3)
_cell_formula_units_Z            2
_cell_length_a                   7.6364(4)
_cell_length_b                   11.0930(6)
_cell_length_c                   12.7629(6)
_cell_measurement_reflns_used    9782
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.63
_cell_measurement_theta_min      2.6
_cell_measurement_wavelength     0.71073
_cell_volume                     1059.91(9)
_computing_cell_refinement       'SAINT V8.37A integration software'
_computing_data_collection       'Bruker APEX2 software'
_computing_data_reduction        'SORTAV (Blessing, 1995)'
_computing_molecular_graphics    'ORTEP-3 for Windows (Farrugia, 2012)'
_computing_publication_material  'WinGX publication routines (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL-2016/4 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'APEX-II CCD'
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.99
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II'
_diffrn_measurement_method       '\f or \w oscillation scans'
_diffrn_orient_matrix_UB_11      -0.020865
_diffrn_orient_matrix_UB_12      0.086809
_diffrn_orient_matrix_UB_13      0.013691
_diffrn_orient_matrix_UB_21      -0.09488
_diffrn_orient_matrix_UB_22      -0.016357
_diffrn_orient_matrix_UB_23      -0.057115
_diffrn_orient_matrix_UB_31      -0.090626
_diffrn_orient_matrix_UB_32      -0.025486
_diffrn_orient_matrix_UB_33      0.052572
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.041
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.99
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33783
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.99
_diffrn_reflns_reduction_process
;
        Scaled and merged with Sortav
        R.H. Blessing, (1987) Cryst. Rev. 1, 3-58
        R.H. Blessing, (1989) J. Appl. Cryst. 22, 396-397
;
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.196
_diffrn_reflns_theta_min         1.605
_diffrn_source                   'sealed x-ray tube'
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.3
_exptl_absorpt_correction_T_max  0.735
_exptl_absorpt_correction_T_min  0.585
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.45
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             470
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.18
_refine_diff_density_max         1.109
_refine_diff_density_min         -0.688
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.06
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     253
_refine_ls_number_reflns         4678
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.06
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0393
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0484P)^2^+0.8902P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0969
_refine_ls_wR_factor_ref         0.0997
_reflns_Friedel_coverage         0
_reflns_number_gt                4018
_reflns_number_total             4678
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6nj02193j2.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 7055820.cif.'
_cod_database_code               7055820
_shelx_estimated_absorpt_t_min   0.574
_shelx_estimated_absorpt_t_max   0.8
_shelx_res_checksum              94638
_shelx_fab_checksum              24040