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_4300003
_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            'C18 H25 Cl2 Mn N5 O4'
_chemical_formula_weight         501.27
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_audit_creation_date             'Mon Jun 30 01:41:54 1997'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.959(7)
_cell_length_b                   12.30(1)
_cell_length_c                   21.72(2)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.8
_cell_measurement_theta_min      9.9
_cell_volume                     2126(3)
_computing_cell_refinement       P3
_computing_data_collection       P3
_computing_data_reduction        XDisk
_computing_publication_material  teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    teXsan
_diffrn_ambient_temperature      173.2
_diffrn_measurement_device       'NICOLET R3m'
_diffrn_measurement_method       'omega scans'
_diffrn_orient_matrix_UB_11      0.03130
_diffrn_orient_matrix_UB_12      0.02069
_diffrn_orient_matrix_UB_13      0.04303
_diffrn_orient_matrix_UB_21      0.02660
_diffrn_orient_matrix_UB_22      0.07537
_diffrn_orient_matrix_UB_23      -0.01423
_diffrn_orient_matrix_UB_31      -0.11875
_diffrn_orient_matrix_UB_32      0.02234
_diffrn_orient_matrix_UB_33      0.00815
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoKalpha
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  4.24
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            17964
_diffrn_reflns_theta_max         22.55
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        '< 1.0'
_diffrn_standards_interval_count 297
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.907
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.790
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   Walker&Stuart_DIFABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.566
_exptl_crystal_description       tabular
_exptl_crystal_F_000             1036.00
_refine_diff_density_max         0.33
_refine_diff_density_min         -0.28
_refine_ls_abs_structure_Flack   0.0003(1)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.207
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         1363
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0354
_refine_ls_shift/esd_max         0.0004
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0304
_reflns_number_observed          1363
_reflns_number_total             1654
_reflns_observed_criterion       3.00
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_original_formula_sum        'C18 H25 Cl2 N5 Mn O4 '
_cod_database_code               4300003