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_7000424
_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         '2(C30 H34 Br2 Mn3 N8 O6), C4 H10 O'
_chemical_formula_sum            'C64 H78 Br4 Mn6 N16 O13'
_chemical_formula_weight         1928.70
_chemical_name_systematic
;
?
;
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 98.6190(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.4496(5)
_cell_length_b                   18.1466(7)
_cell_length_c                   16.7907(6)
_cell_measurement_reflns_used    9957
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      33.11
_cell_measurement_theta_min      2.99
_cell_volume                     3750.5(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker Platinum 200 CCD diffractometer'
_diffrn_measurement_method       '\w rotation with narrow frames'
_diffrn_radiation_monochromator  'silicon 111'
_diffrn_radiation_source         'ALS beamline 11.3.1'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.77490
_diffrn_reflns_av_R_equivalents  0.0618
_diffrn_reflns_av_sigmaI/netI    0.0661
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            39785
_diffrn_reflns_theta_full        33.60
_diffrn_reflns_theta_max         33.60
_diffrn_reflns_theta_min         2.79
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.950
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_correction_T_min  0.57
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombus
_exptl_crystal_F_000             1936
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.991
_refine_diff_density_min         -0.954
_refine_diff_density_rms         0.105
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         11216
_refine_ls_number_restraints     111
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0517
_refine_ls_R_factor_gt           0.0416
_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^)+(0.0486P)^2^+2.0192P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1116
_refine_ls_wR_factor_ref         0.1178
_reflns_number_gt                9286
_reflns_number_total             11216
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b813828a.txt
_cod_data_source_block           hs48a3
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7000424