o-Iminobenzosemiquinonato Complexes of Mn(III) and Mn(IV). Synthesis and Characterization of [MnIII(LISQ)2(LAP)] (St= 1) and [MnIV(LISQ)2(LAP-H)] (St=1/2)
Hyungphil Chun; Phalguni Chaudhuri; Thomas Weyhermüller; Karl Wieghardt; Inorganic Chemistry 41 (2002) 790–795; doi:10.1021/ic010860w

data_4317571
_publ_section_title
;
 o-Iminobenzosemiquinonato Complexes of Mn(III) and Mn(IV). Synthesis and
 Characterization of [MnIII(LISQ)2(LAP)] (St= 1) and [MnIV(LISQ)2(LAP-H)]
 (St=1/2)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              790
_journal_page_last               795
_journal_paper_doi               10.1021/ic010860w
_journal_volume                  41
_journal_year                    2002
_chemical_formula_structural     'C60 H75 Mn N3 O3'
_chemical_formula_sum            'C60 H75 Mn N3 O3'
_chemical_formula_weight         941.17
_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
_cell_angle_alpha                97.79(1)
_cell_angle_beta                 93.77(1)
_cell_angle_gamma                95.53(1)
_cell_formula_units_Z            2
_cell_length_a                   10.4837(8)
_cell_length_b                   14.7941(10)
_cell_length_c                   17.8002(12)
_cell_measurement_reflns_used    23443
_cell_measurement_temperature    100(2)
_cell_volume                     2713.8(3)
_computing_cell_refinement       'DENZO, Nonius Collect Software'
_computing_data_collection       'DENZO, Nonius Collect Software'
_computing_data_reduction        'DENZO, Nonius Collect Software'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measurement_device       'Nonius Kappa-CCD'
_diffrn_measurement_method       '397 images a 1 deg. and 300 sec.'
_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  0.0488
_diffrn_reflns_av_sigmaI/netI    0.0696
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            23443
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.84
_exptl_absorpt_coefficient_mu    0.288
_exptl_absorpt_correction_type   'Not Measured'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_description       'opaque block'
_exptl_crystal_F_000             1010
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.439
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.055
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.027
_refine_ls_goodness_of_fit_obs   1.075
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         12333
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.037
_refine_ls_restrained_S_obs      1.075
_refine_ls_R_factor_all          0.0762
_refine_ls_R_factor_obs          0.0502
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0229P)^2^+1.8708P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1148
_refine_ls_wR_factor_obs         0.1026
_reflns_number_observed          9338
_reflns_number_total             12405
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic010860w_2.cif
_cod_data_source_block           '[Mn(IV)(L(ISQ))2(L(AP-H))]'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0229P)^2^+1.8708P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0229P)^2^+1.8708P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               4317571