An EPR and1H NMR Active Mixed-Valence Manganese (III/II/III) Trinuclear Compound
Vasilis Tangoulis; Dora A. Malamatari; Georgios A. Spyroulias; Catherine P. Raptopoulou; Aris Terzis; Dimitris P. Kessissoglou; Inorganic Chemistry 39 (2000) 2621–2630; doi:10.1021/ic991430x

data_4321048
_publ_section_title
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 An EPR and1H NMR Active Mixed-Valence Manganese (III/II/III) Trinuclear
 Compound
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_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2621
_journal_page_last               2630
_journal_paper_doi               10.1021/ic991430x
_journal_volume                  39
_journal_year                    2000
_chemical_formula_analytical     '[Mn3(C11 H13 N O3)2 (C7 H5 O3)4. 2CH3CN]'
_chemical_formula_structural     '[Mn3(SALADHP)2(HSAL)4.2CH3CN]'
_chemical_formula_sum            'C54 H52 Mn3 N4 O18'
_chemical_formula_weight         1209.82
_chemical_name_systematic
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 ? 
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_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                112.56(1)
_cell_angle_beta                 93.42(2)
_cell_angle_gamma                115.43(1)
_cell_formula_units_Z            1
_cell_length_a                   10.367(6)
_cell_length_b                   11.369(6)
_cell_length_c                   13.967(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      11.7
_cell_measurement_theta_min      5.4
_cell_volume                     1322.3(13)
_computing_cell_refinement
'Program LEAST (UCLA Crystallographic Package)'
_computing_data_collection
'Program COLLECT (UCLA Crystallographic Package)'
_computing_data_reduction
'Program REDUCE (UCLA Crystallographic Package)'
_computing_molecular_graphics    ORTEP
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device
'Crystal Logic Dual Goniometer Diffractometer'
_diffrn_measurement_method       'profile data from \w 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  0.0106
_diffrn_reflns_av_sigmaI/netI    0.0445
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4953
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.08
_diffrn_standards_decay_%        -4.3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.785
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_meas      1.50
_exptl_crystal_density_method    'floating method'
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             623
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.211
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.072
_refine_ls_goodness_of_fit_obs   1.096
_refine_ls_matrix_type           full
_refine_ls_number_parameters     464
_refine_ls_number_reflns         4666
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.079
_refine_ls_restrained_S_obs      1.096
_refine_ls_R_factor_all          0.0358
_refine_ls_R_factor_obs          0.0302
_refine_ls_shift/esd_max         -0.130
_refine_ls_shift/esd_mean        0.013
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0231P)^2^+0.6824P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0879
_refine_ls_wR_factor_obs         0.0829
_reflns_number_observed          4093
_reflns_number_total             4668
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic991430x.cif
_cod_data_source_block           shel93
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0231P)^2^+0.6824P] 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^)+(0.0231P)^2^+0.6824P] 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_original_cell_volume        1322.3(1)
_cod_database_code               4321048