Luminescent Closed Shell Nickel(II) Pyridyl-azo-oximates and the Open Shell Anion Radical Congener: Molecular and Electronic Structure, Ligand Redox and Biological Activity
Pramanik, Shuvam; Dutta, Suhana; Roy, Sima; Dinda, Soumitra; Ghorui, Tapas; Mitra, Arup Kumar; Pramanik, Kausikisankar; Ganguly, Sanjib; New J. Chem. 41 (2017) 4157–4164; doi:10.1039/C7NJ00402H

data_7056112
_publ_section_title
;
 Luminescent Closed Shell Nickel(II) Pyridyl-azo-oximates and the Open
 Shell Anion Radical Congener: Molecular and Electronic Structure, Ligand
 Redox and Biological Activity
;
_journal_issue                   10
_journal_name_full               'New J. Chem.'
_journal_page_first              4157
_journal_page_last               4164
_journal_paper_doi               10.1039/C7NJ00402H
_journal_volume                  41
_journal_year                    2017
_chemical_formula_moiety         'C26 H22 N8 Ni O2'
_chemical_formula_sum            'C26 H22 N8 Ni O2'
_chemical_formula_weight         537.22
_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
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-12-09 deposited with the CCDC.
2017-04-19 downloaded from the CCDC.
;
_cell_angle_alpha                100.275(2)
_cell_angle_beta                 92.818(2)
_cell_angle_gamma                96.958(2)
_cell_formula_units_Z            2
_cell_length_a                   7.2755(3)
_cell_length_b                   12.9036(5)
_cell_length_c                   13.5575(5)
_cell_measurement_reflns_used    1240
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.499
_cell_measurement_theta_min      1.531
_cell_volume                     1239.88(8)
_computing_cell_refinement       'SMART APEX II'
_computing_data_collection       'SMART APEX II (Bruker,2010)'
_computing_data_reduction        'SAINT (Bruker,2000)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0224
_diffrn_reflns_av_unetI/netI     0.0230
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20815
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.531
_exptl_absorpt_coefficient_mu    0.823
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.439
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       parallelopiped
_exptl_crystal_F_000             556
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.17
_refine_diff_density_max         0.272
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.899
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     336
_refine_ls_number_reflns         5672
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.899
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0329
_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^)+(0.0810P)^2^+0.2458P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1004
_refine_ls_wR_factor_ref         0.1092
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4777
_reflns_number_total             5672
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj00402h2.cif
_cod_data_source_block           2b
_cod_database_code               7056112
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              50628