A Ni(ii) dinuclear complex bridged by end-on azide-N and phenolate-O atoms: spectral interpretation, magnetism and biological study
Das, Kuheli; Datta, Amitabha; Nandi, Soumendranath; Mane, Sandeep B.; Mondal, Sudipa; Massera, Chiara; Sinha, Chittaranjan; Hung, Chen-Hsiung; Askun, Tulin; Celikboyun, Pinar; Cantürk, Zerrin; Garribba, Eugenio; Akitsu, Takashiro; Inorganic Chemistry Frontiers 2 (2015) 749–; doi:10.1039/C5QI00060B

data_4348906
_publ_section_title
;
 A Ni(ii) dinuclear complex bridged by end-on azide-N and phenolate-O
 atoms: spectral interpretation, magnetism and biological study
;
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry Frontiers'
_journal_page_first              749
_journal_paper_doi               10.1039/C5QI00060B
_journal_volume                  2
_journal_year                    2015
_chemical_formula_moiety         '( C24 H34 N7 O6 Ni2), (Cl1 O4), 2(H2O)'
_chemical_formula_sum            'C24 H42 Cl N7 Ni2 O12'
_chemical_formula_weight         773.52
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2015-04-09 deposited with the CCDC.
2015-06-12 downloaded from the CCDC.
;
_cell_angle_alpha                90.000(5)
_cell_angle_beta                 100.963(2)
_cell_angle_gamma                90.000(5)
_cell_formula_units_Z            2
_cell_length_a                   11.748(2)
_cell_length_b                   11.0930(10)
_cell_length_c                   13.278(2)
_cell_measurement_reflns_used    999
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.34
_cell_measurement_theta_min      1.56
_cell_volume                     1698.8(4)
_computing_cell_refinement       'APEX-II (2008)'
_computing_data_collection       'APEX-II (2008)'
_computing_data_reduction        'SAINT (2008)'
_computing_structure_refinement
'SHELXL-97 (G. M. Sheldrick, Acta Cryst A, 2008, A64, 112-122.)'
_computing_structure_solution    'SIR97 (Giacovazzo and co., 1999)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker Breeze CCD area-detector'
_diffrn_measurement_method       omega-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            24015
_diffrn_reflns_theta_full        28.34
_diffrn_reflns_theta_max         28.34
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.254
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS 2008/1'
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'thin plate'
_exptl_crystal_F_000             808
_exptl_crystal_preparation       'Magnetic properties, Luminescent'
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol, water'
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.687
_refine_diff_density_min         -0.663
_refine_diff_density_rms         0.085
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.015(18)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     390
_refine_ls_number_reflns         8462
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.991
_refine_ls_R_factor_all          0.0882
_refine_ls_R_factor_gt           0.0543
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1016P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1408
_refine_ls_wR_factor_ref         0.1641
_reflns_number_gt                5861
_reflns_number_total             8462
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5qi00060b2.cif
_cod_data_source_block           ad211a
_cod_original_sg_symbol_H-M      P21
_cod_database_code               4348906