Employment of methyl 2-pyridyl ketone oxime in manganese non-carboxylate chemistry: MnII2MnIV and MnII2MnIII6 complexes
Stoumpos, Constantinos C.; Stamatatos, Theocharis C.; Sartzi, Harikleia; Roubeau, Olivier; Tasiopoulos, Anastasios J.; Nastopoulos, Vassilios; Teat, Simon J.; Christou, George; Perlepes, Spyros P.; Dalton Transactions  (2009) 1004–1015; doi:10.1039/b813828a

data_7000425
_publ_section_title
;
 Employment of methyl 2-pyridyl ketone oxime in manganese
 non-carboxylate chemistry: MnII2MnIV and MnII2MnIII6 complexes
;
_journal_issue                   6
_journal_name_full               'Dalton Transactions'
_journal_page_first              1004
_journal_page_last               1015
_journal_paper_doi               10.1039/b813828a
_journal_year                    2009
_chemical_formula_moiety         'C71 H74 Mn8 N20 O15, 2(C H4 O), 4(Cl O4)'
_chemical_formula_sum            'C73 H82 Cl4 Mn8 N20 O33'
_chemical_formula_weight         2348.90
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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                 107.158(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   15.2249(4)
_cell_length_b                   26.6739(7)
_cell_length_c                   23.3275(5)
_cell_measurement_reflns_used    15920
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.2433
_cell_measurement_theta_min      3.0785
_cell_volume                     9051.9(4)
_computing_cell_refinement       'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis CCD (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics
'PLATON (Spek, 1990); MERCURY (Bruno et al. 2002)'
_computing_publication_material  'WINGX (Farrugia, 1999'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997'
_computing_structure_solution    'SIR2002 (Burla et al., 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 16.0288
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type
'Oxford Diffraction Xcalibur-3 with Sapphire CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0282
_diffrn_reflns_av_sigmaI/netI    0.0402
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            31734
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    1.292
_exptl_absorpt_correction_T_max  0.830
_exptl_absorpt_correction_T_min  0.747
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Empirical absorption correction (CrysAlis RED, Oxford Diffraction)'
_exptl_crystal_colour            'dark purple'
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             4764
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.717
_refine_diff_density_min         -0.551
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     669
_refine_ls_number_reflns         8792
_refine_ls_number_restraints     147
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0341
_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^)+(0.0533P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0860
_refine_ls_wR_factor_ref         0.0891
_reflns_number_gt                6284
_reflns_number_total             8792
_reflns_threshold_expression     >2\s(I)
_cod_data_source_file            b813828a.txt
_cod_data_source_block           cs234c
_cod_database_code               7000425