Syntheses, Crystal Structures, and Magnetic Properties of Novel Manganese(II) Complexes with Flexible Tripodal Ligand 1,3,5-Tris(imidazol-1-ylmethyl)-2,4,6-trimethylbenzene
Wei Zhao; You Song; Taka-aki Okamura; Jian Fan; Wei-Yin Sun; Norikazu Ueyama; Inorganic Chemistry 44 (2005) 3330–3336; doi:10.1021/ic048816e

data_4308842
_publ_section_title
;
Syntheses, Crystal Structures, and Magnetic Properties of Novel
Manganese(II) Complexes with Flexible Tripodal Ligand
1,3,5-Tris(imidazol-1-ylmethyl)-2,4,6-trimethylbenzene
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3330
_journal_page_last               3336
_journal_paper_doi               10.1021/ic048816e
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C21 H27 N12 Mn O1.50 '
_chemical_formula_sum            'C21 H27 Mn N12 O1.5'
_chemical_formula_weight         526.49
_chemical_name_systematic
; 
[Mn(titmb)(N3)2]-1.5(H2O) 
;
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Sat Aug 30 21:53:31 2003'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 95.87(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   20.956(13)
_cell_length_b                   9.884(6)
_cell_length_c                   24.318(14)
_cell_measurement_reflns_used    14697
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     5011(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0693
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            22564
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.33
_exptl_absorpt_coefficient_mu    0.569
_exptl_absorpt_correction_T_max  0.918
_exptl_absorpt_correction_T_min  0.497
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.396
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2192
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.654
_refine_diff_density_min         -0.328
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.864
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         5718
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.864
_refine_ls_R_factor_all          0.0775
_refine_ls_R_factor_gt           0.0442
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0616P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1005
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                3523
_reflns_number_total             5718
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic048816esi20040826_044754_1.cif
_cod_data_source_block           1
_cod_original_formula_sum        'C21 H27 Mn N12 O1.50'
_cod_database_code               4308842