Geometrical preferences of complexes of terpyridine N-oxide ligands: synthesis and crystal structures of nickel(II) with terpyridine 1,1',1″-trioxide, terpyridine 1,1″-dioxide and terpyridine 1-oxide
Amoroso, Angelo J.; Burrows, Miles W.; Dickinson, Anthony A.; Jones, Cameron; Willock, David J.; Wong, Wing-Tak; Journal of the Chemical Society, Dalton Transactions  (2001) 225–; doi:10.1039/b008993l

data_7010433
_publ_section_title
;
 Geometrical preferences of complexes of terpyridine N-oxide ligands:
 synthesis and crystal structures of nickel(II) with terpyridine
 1,1',1&#x2033;-trioxide, terpyridine 1,1&#x2033;-dioxide and
 terpyridine 1-oxide
;
_journal_issue                   3
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              225
_journal_paper_doi               10.1039/b008993l
_journal_year                    2001
_chemical_formula_sum            'C31 H26 Cl2 N6 Ni O11'
_chemical_formula_weight         788.19
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.62(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.074(2)
_cell_length_b                   12.042(3)
_cell_length_c                   38.653(3)
_cell_measurement_temperature    293(2)
_cell_volume                     3292.5(13)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.2049
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            6005
_diffrn_reflns_theta_full        25.29
_diffrn_reflns_theta_max         25.29
_diffrn_reflns_theta_min         1.77
_exptl_absorpt_coefficient_mu    0.823
_exptl_crystal_density_diffrn    1.590
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1616
_refine_diff_density_max         1.303
_refine_diff_density_min         -0.638
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.947
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         6005
_refine_ls_number_restraints     12
_refine_ls_restrained_S_all      0.958
_refine_ls_R_factor_all          0.2144
_refine_ls_R_factor_gt           0.0698
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0915P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1548
_refine_ls_wR_factor_ref         0.1905
_reflns_number_gt                2573
_reflns_number_total             6005
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b008993l.txt
_cod_data_source_block           cj105
_cod_original_cell_volume        3292.2(14)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7010433