Synthesis and Characterization of a Manganese(III) Complex with a Tetradentate N-Heterocyclic Carbene Ligand
Yagyu, Takeyoshi; Yano, Kentaro; Kimata, Toshihisa; Jitsukawa, Koichiro; Organometallics 28 (2009) 2342–; doi:10.1021/om900007b

data_4069071
_publ_section_title
;
 Synthesis and Characterization of a Manganese(III) Complex with a
 Tetradentate N-Heterocyclic Carbene Ligand
;
_journal_issue                   7
_journal_name_full               Organometallics
_journal_page_first              2342
_journal_paper_doi               10.1021/om900007b
_journal_volume                  28
_journal_year                    2009
_chemical_formula_moiety         'C27 H30 Br N4 Mn O2, C1.5 H3 O0.5 '
_chemical_formula_sum            'C28.5 H33 Br Mn N4 O2.5'
_chemical_formula_weight         606.44
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 102.561(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   30.075(7)
_cell_length_b                   12.915(3)
_cell_length_c                   14.559(3)
_cell_measurement_reflns_used    5501
_cell_measurement_temperature    173.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.2
_cell_volume                     5520(2)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 14.49
_diffrn_measured_fraction_theta_full 0.9983
_diffrn_measured_fraction_theta_max 0.9983
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.046
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            6595
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    1.965
_exptl_absorpt_correction_T_max  0.961
_exptl_absorpt_correction_T_min  0.857
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.459
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_size_max          0.190
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.020
_refine_diff_density_max         1.14
_refine_diff_density_min         -1.04
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.529
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     335
_refine_ls_number_reflns         3473
_refine_ls_R_factor_gt           0.0884
_refine_ls_shift/su_max          0.0005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1872
_reflns_number_gt                3473
_reflns_number_total             6319
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            om900007b_si_001.cif
_cod_data_source_block           '_MnOCCO080812'
_cod_original_cell_volume        5519.6(1)
_cod_original_formula_sum        'C28.50 H33 Br N4 Mn O2.50 '
_cod_database_code               4069071