High-Frequency EPR Study of a New Mononuclear Manganese(III) Complex: [(terpy)Mn(N3)3] (terpy = 2,2':6',2''-Terpyridine)
Julian Limburg; John S. Vrettos; Robert H. Crabtree; Gary W. Brudvig; Julio C. de Paula; Alia Hassan; Anne-Laure Barra; Carole Duboc-Toia; Marie-Noëlle Collomb; Inorganic Chemistry 40 (2001) 1698–1703; doi:10.1021/ic001118j

data_4319474
_publ_section_title
;
 High-Frequency EPR Study of a New Mononuclear Manganese(III) Complex:
 [(terpy)Mn(N3)3] (terpy = 2,2':6',2''-Terpyridine)
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1698
_journal_page_last               1703
_journal_paper_doi               10.1021/ic001118j
_journal_volume                  40
_journal_year                    2001
_chemical_formula_moiety         'C15 H11 N12 Mn '
_chemical_formula_sum            'C15 H11 Mn N12'
_chemical_formula_weight         414.27
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_date             'Tue Nov  8 12:05:09 2000'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                93.79(1)
_cell_angle_beta                 103.17(1)
_cell_angle_gamma                103.11(1)
_cell_formula_units_Z            2
_cell_length_a                   8.481(1)
_cell_length_b                   8.907(2)
_cell_length_c                   12.109(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    183.2
_cell_measurement_theta_max      18.1
_cell_measurement_theta_min      8.8
_cell_volume                     860.7(3)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_diffrn_ambient_temperature      183.2
_diffrn_measurement_device       CAD4
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      0.06169
_diffrn_orient_matrix_UB_12      -0.02231
_diffrn_orient_matrix_UB_13      0.07539
_diffrn_orient_matrix_UB_21      0.04346
_diffrn_orient_matrix_UB_22      0.11401
_diffrn_orient_matrix_UB_23      0.02567
_diffrn_orient_matrix_UB_31      -0.09970
_diffrn_orient_matrix_UB_32      -0.00038
_diffrn_orient_matrix_UB_33      0.03104
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  2.14
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3731
_diffrn_reflns_theta_max         26.28
_diffrn_standards_decay_%        -0.70
_diffrn_standards_interval_count 60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.765
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            dark
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_exptl_crystal_description       plate
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_refine_ls_hydrogen_treatment    refall
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_refine_ls_number_reflns         2694
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0369
_refine_ls_shift/esd_max         0.0002
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0468
_reflns_number_observed          2694
_reflns_number_total             3486
_reflns_observed_criterion       3.00
_cod_data_source_file            ic001118j.cif
_cod_data_source_block           SRH315_BRUDVIG_-_LIMBURG
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 39 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        860.7(6)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C15 H11 N12 Mn '
_cod_database_code               4319474