Di-2-pyridyl ketone oxime [(py)2CNOH] in manganese carboxylate chemistry: mononuclear, dinuclear and tetranuclear complexes, and partial transformation of (py)2CNOH to the gem-diolate(2-) derivative of di-2-pyridyl ketone leading to the formation of NO3-.
Milios, Constantinos J.; Kyritsis, Panayotis; Raptopoulou, Catherine P.; Terzis, Aris; Vicente, Ramon; Escuer, Albert; Perlepes, Spyros P.; Dalton transactions (Cambridge, England : 2003)  (2005) 501–511; doi:10.1039/b412355g

data_7007913
_publ_section_title
;
 Di-2-pyridyl ketone oxime [(py)2CNOH] in manganese carboxylate
 chemistry: mononuclear, dinuclear and tetranuclear complexes, and
 partial transformation of (py)2CNOH to the gem-diolate(2-) derivative
 of di-2-pyridyl ketone leading to the formation of NO3-.
;
_journal_issue                   3
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              501
_journal_page_last               511
_journal_paper_doi               10.1039/b412355g
_journal_year                    2005
_chemical_formula_sum            'C60 H45 Br2 Mn4 N11 O10'
_chemical_formula_weight         1459.65
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.08(2)
_cell_angle_beta                 99.75(2)
_cell_angle_gamma                105.42(2)
_cell_formula_units_Z            2
_cell_length_a                   13.735(7)
_cell_length_b                   12.824(6)
_cell_length_c                   19.091(9)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.6
_cell_measurement_theta_min      5.1
_cell_volume                     3078(3)
_computing_cell_refinement
'Program LEAST (UCLA Crystal.package, C.E.Strouse 1994)'
_computing_data_collection
'Program COLLECT (UCLA Crystal.package, C.E.Strouse 1994)'
_computing_data_reduction
'Program REDUCE (UCLA Crystal.package, C.E.Strouse 1994)'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      298
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Crystal Logic Dual Goniometer'
_diffrn_measurement_method       'theta-2theta 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  0.0212
_diffrn_reflns_av_sigmaI/netI    0.0535
_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       0
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9997
_diffrn_reflns_theta_full        24.00
_diffrn_reflns_theta_max         24.00
_diffrn_reflns_theta_min         1.12
_diffrn_standards_decay_%        2.9
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.166
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.86
_exptl_absorpt_correction_type   'psi-scan empirical'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_meas      1.56
_exptl_crystal_density_method    'floating method'
_exptl_crystal_description       parallelipiped
_exptl_crystal_F_000             1464
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.660
_refine_diff_density_min         -0.773
_refine_diff_density_rms         0.081
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     795
_refine_ls_number_reflns         9664
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0681
_refine_ls_R_factor_gt           0.0478
_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^)+(0.0484P)^2^+6.8180P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1206
_refine_ls_wR_factor_ref         0.1383
_reflns_number_gt                7420
_reflns_number_total             9664
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b412355g.txt
_cod_data_source_block           pekm593
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7007913