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_4300006
_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            'C23 H38 Cl2 Mn N6 O6.5'
_chemical_formula_weight         637.44
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_date             'Sat Jun  6 15:44:34 1998'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 111.14(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.361(3)
_cell_length_b                   16.807(5)
_cell_length_c                   14.339(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    180
_cell_measurement_theta_max      12.5
_cell_measurement_theta_min      7.5
_cell_volume                     3003.2(15)
_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      180
_diffrn_measurement_device       AFC6R
_diffrn_measurement_method       'omega/2-theta scans'
_diffrn_orient_matrix_UB_11      0.06000
_diffrn_orient_matrix_UB_12      -0.00126
_diffrn_orient_matrix_UB_13      -0.02612
_diffrn_orient_matrix_UB_21      0.05240
_diffrn_orient_matrix_UB_22      0.01222
_diffrn_orient_matrix_UB_23      0.06846
_diffrn_orient_matrix_UB_31      0.00962
_diffrn_orient_matrix_UB_32      -0.05822
_diffrn_orient_matrix_UB_33      0.01486
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  7.88
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6389
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        4.51
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   Walker&Stuart_DIFABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.410
_exptl_crystal_description       plate
_exptl_crystal_F_000             1316.00
_exptl_crystal_size_max          0.57
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.88
_refine_diff_density_min         -0.55
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.700
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     342
_refine_ls_number_reflns         2430
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0716
_refine_ls_shift/esd_max         0.4880
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0698
_reflns_number_observed          2430
_reflns_number_total             6097
_reflns_observed_criterion       I>3.0sigma(I)
_cod_original_cell_volume        3003(1)
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C23 H38 Cl2 N6 Mn O6.5 '
_cod_database_code               4300006