Trinuclear and mononuclear nickel(II) complexes incorporating tridentate 2-[(pyridine-2-ylimine)methyl]phenol ligand: Syntheses, crystal structures and magnetic properties
Ran, J-W; Zhang, S-Y; Hu, B; Xu, B; Li, Y; Inorganic Chemistry Communications 11 (2008) 1464–1477; doi:

data_4327718
_publ_section_title
;
 Trinuclear and mononuclear nickel(II) complexes incorporating tridentate
 2-[(pyridine-2-ylimine)methyl]phenol ligand: Syntheses, crystal
 structures and magnetic properties
;
_journal_name_full
;
Inorganic Chemistry Communications
;
_journal_page_first              1464
_journal_page_last               1477
_journal_volume                  11
_journal_year                    2008
_chemical_formula_sum            'C60 H56 N14 Ni3 O12'
_chemical_formula_weight         1341.32
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 97.406(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.018(5)
_cell_length_b                   15.752(7)
_cell_length_c                   16.814(7)
_cell_measurement_reflns_used    2618
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      21.909
_cell_measurement_theta_min      2.269
_cell_volume                     2894(2)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_sigmaI/netI    0.0852
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14574
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    1.044
_exptl_absorpt_correction_T_max  0.7051
_exptl_absorpt_correction_T_min  0.6288
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_meas      0
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1388
_exptl_crystal_size_max          0.49
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.552
_refine_diff_density_min         -0.448
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.097
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         5068
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.124
_refine_ls_R_factor_all          0.1259
_refine_ls_R_factor_gt           0.0522
_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^)+(0.0637P)^2^+3.1120P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1148
_refine_ls_wR_factor_ref         0.1660
_reflns_number_gt                2868
_reflns_number_total             5068
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C60H56N14Ni3O12.cif
_cod_data_source_block           C60H56N14Ni3O12
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4327718