The structure and magnetism of mono- and di-nuclear Ni(ii) complexes derived from {N3O}-donor Schiff base ligands
Panja, Anangamohan; Jana, Narayan Ch.; Adak, Sarmistha; Brandão, Paula; Dlháň, Lubor; Titiš, Ján; Boča, Roman; New J. Chem. 41 (2017) 3143–; doi:10.1039/C7NJ00158D

data_7056077
_publ_section_title
;
 The structure and magnetism of mono- and di-nuclear Ni(ii) complexes
 derived from {N3O}-donor Schiff base ligands
;
_journal_issue                   8
_journal_name_full               'New J. Chem.'
_journal_page_first              3143
_journal_paper_doi               10.1039/C7NJ00158D
_journal_volume                  41
_journal_year                    2017
_chemical_formula_sum            'C30 H48 N12 Ni2 O2'
_chemical_formula_weight         726.22
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-01-13 deposited with the CCDC.
2017-03-16 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90.451(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8264(6)
_cell_length_b                   15.9223(8)
_cell_length_c                   19.0138(11)
_cell_measurement_reflns_used    532
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.10
_cell_measurement_theta_min      2.88
_cell_volume                     3277.5(3)
_computing_cell_refinement       'Bruker Smart'
_computing_data_collection       'Bruker Smart'
_computing_data_reduction        'Bruker Saint'
_computing_molecular_graphics    'Platon (Spek, 2008)and Mercury (CCDC)'
_computing_publication_material  'SHELXL-2013 (Sheldrick,2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick,2013)'
_computing_structure_solution    'SHELXS-2013 (Sheldrick,2013)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  CCD
_diffrn_measurement_method       'omega and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0571
_diffrn_reflns_av_unetI/netI     0.0575
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            30691
_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         26.445
_diffrn_reflns_theta_min         1.668
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.198
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.472
_exptl_crystal_description       block
_exptl_crystal_F_000             1536
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.7454
_exptl_transmission_factor_min   0.5675
_refine_diff_density_max         1.512
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.180
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     427
_refine_ls_number_reflns         6717
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.180
_refine_ls_R_factor_all          0.1132
_refine_ls_R_factor_gt           0.0775
_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^)+(0.0486P)^2^+24.1566P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1799
_refine_ls_wR_factor_ref         0.1988
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4770
_reflns_number_total             6717
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7nj00158d2.cif
_cod_data_source_block           f
_cod_depositor_comments
'Adding full bibliography for 7056073--7056077.cif.'
_cod_database_code               7056077
_shelx_estimated_absorpt_t_min   0.715
_shelx_estimated_absorpt_t_max   0.813
_shelxl_version_number           2013-4
_shelx_res_checksum              87969