Wheel-like Mn(II)6 and Ni(II)6 complexes from the use of 2-pyridinealdoxime and carboxylates.
Zhang, Suyun; Zhen, Lina; Xu, Bin; Inglis, Ross; Li, Kai; Chen, Wenqian; Zhang, Yong; Konidaris, Konstantis F.; Perlepes, Spyros P.; Brechin, Euan K.; Li, Yahong; Dalton transactions (Cambridge, England : 2003) 39 (2010) 3563–3571; doi:10.1039/b922672a

data_7024923
_publ_section_title
;
 Wheel-like Mn(II)6 and Ni(II)6 complexes from the use of
 2-pyridinealdoxime and carboxylates.
;
_journal_issue                   15
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3563
_journal_page_last               3571
_journal_paper_doi               10.1039/b922672a
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C82 H60 N12 Ni6 O20'
_chemical_formula_weight         1885.68
_chemical_name_systematic
;
?
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 117.235(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   30.596(4)
_cell_length_b                   11.2960(11)
_cell_length_c                   26.483(4)
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      25.50
_cell_measurement_theta_min      3.08
_cell_volume                     8138.1(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0708
_diffrn_reflns_av_sigmaI/netI    0.0945
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            20434
_diffrn_reflns_theta_full        25.50
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    1.439
_exptl_absorpt_correction_T_max  0.9315
_exptl_absorpt_correction_T_min  0.5215
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.539
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3856
_exptl_crystal_size_max          0.52
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.607
_refine_diff_density_min         -0.555
_refine_diff_density_rms         0.085
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         7542
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.178
_refine_ls_R_factor_all          0.1237
_refine_ls_R_factor_gt           0.0875
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+25.7679P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1423
_refine_ls_wR_factor_ref         0.1573
_reflns_number_gt                5534
_reflns_number_total             7542
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b922672a.txt
_cod_data_source_block           2
_cod_original_cell_volume        8138.2(17)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7024923