Mononuclear copper(ii) Schiff base complex: synthesis, structure, electrical analysis and protein binding study
Ghosh, Mrinmoy; Sepay, Nayim; Rizzoli, Corrado; Ghosh, Chandan Kumar; Banerjee, Abhijit; Saha, Sandip; New Journal of Chemistry 45 (2021) 2995–3006; doi:10.1039/D0NJ04610H

data_7060300
_publ_section_title
;
 Mononuclear copper(ii) Schiff base complex: synthesis, structure,
 electrical analysis and protein binding study
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2995
_journal_page_last               3006
_journal_paper_doi               10.1039/D0NJ04610H
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C12 H18 Cu N6 O'
_chemical_formula_sum            'C12 H18 Cu N6 O'
_chemical_formula_weight         325.86
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-11-28 deposited with the CCDC.	2021-01-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 102.329(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.971(3)
_cell_length_b                   6.885(2)
_cell_length_c                   21.068(6)
_cell_measurement_reflns_used    442
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      19.78
_cell_measurement_theta_min      6.30
_cell_volume                     1413.0(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1998)'
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        SAINT-Plus
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 2012) and SCHAKAL (Keller, 1999)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0812
_diffrn_reflns_av_unetI/netI     0.0633
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            13601
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.248
_diffrn_reflns_theta_min         1.979
_exptl_absorpt_coefficient_mu    1.551
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.532
_exptl_crystal_description       block
_exptl_crystal_F_000             676
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.070
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.847
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     190
_refine_ls_number_reflns         2560
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1180
_refine_ls_R_factor_gt           0.0676
_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^)+(0.0834P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1464
_refine_ls_wR_factor_ref         0.1648
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1452
_reflns_number_total             2560
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0nj04610h2.cif
_cod_data_source_block           sp1
_cod_depositor_comments          'Adding full bibliography for 7060300.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7060300
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.860
_shelx_estimated_absorpt_t_max   0.899
_shelx_res_checksum              48245
_shelx_hkl_checksum              45274