Structural, Spectroscopic, and Electrochemical Studies of Binuclear Manganese(II) Complexes of Bis(pentadentate) Ligands Derived from Bis(1,4,7-triazacyclononane) Macrocycles
Suzanne J. Brudenell; Leone Spiccia; Alan M. Bond; Gary D. Fallon; David C. R. Hockless; George Lazarev; Peter J. Mahon; Edward R. T. Tiekink; Inorganic Chemistry 39 (2000) 881–892; doi:10.1021/ic9814470

data_4300004
_publ_section_title
;
Structural, Spectroscopic, and Electrochemical Studies of Binuclear
Manganese(II) Complexes of Bis(pentadentate) Ligands Derived from
Bis(1,4,7-triazacyclononane) Macrocycles
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              881
_journal_page_last               892
_journal_paper_doi               10.1021/ic9814470
_journal_volume                  39
_journal_year                    2000
_chemical_formula_sum            'C22 H33 Cl2 Mn N6 O5'
_chemical_formula_weight         587.38
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             'Thu Jun  4 14:27:29 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 96.48(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.455(4)
_cell_length_b                   15.037(6)
_cell_length_c                   15.887(4)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    293
_cell_measurement_theta_max      47.9
_cell_measurement_theta_min      44.2
_cell_volume                     2719.0(16)
_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
_computing_structure_solution    SHELXS86
_diffrn_ambient_temperature      293
_diffrn_measurement_device       AFC6R
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      -0.07357
_diffrn_orient_matrix_UB_12      0.00541
_diffrn_orient_matrix_UB_13      -0.04002
_diffrn_orient_matrix_UB_21      -0.03184
_diffrn_orient_matrix_UB_22      0.04374
_diffrn_orient_matrix_UB_23      0.03897
_diffrn_orient_matrix_UB_31      0.03596
_diffrn_orient_matrix_UB_32      0.04980
_diffrn_orient_matrix_UB_33      -0.02988
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  29.63
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6800
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        -2.32
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.725
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.890
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   Walker&Stuart_DIFABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_description       block
_exptl_crystal_F_000             1224.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.24
_refine_diff_density_max         1.31
_refine_diff_density_min         -1.92
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   4.170
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         3495
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0920
_refine_ls_shift/esd_max         0.2090
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.1080
_reflns_number_observed          3495
_reflns_number_total             6488
_reflns_observed_criterion       I>3.osigma(I)
_cod_original_cell_volume        2719(1)
_cod_original_sg_symbol_H-M      'P 21/c '
_cod_original_formula_sum        'C22 H33 Cl2 N6 Mn O5 '
_cod_database_code               4300004