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_4308843
_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         'C48 H70 N12 Mn3 O23 '
_chemical_formula_sum            'C48 H70 Mn3 N12 O23'
_chemical_formula_weight         1347.98
_chemical_name_systematic
; 
[Mn3(titmb)2(C2O4)3(H2O)]-10(H2O) 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             'Mon Nov 24 20:56:01 2003'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                66.35(5)
_cell_angle_beta                 76.66(5)
_cell_angle_gamma                71.03(6)
_cell_formula_units_Z            2
_cell_length_a                   12.400(9)
_cell_length_b                   16.827(12)
_cell_length_c                   17.196(11)
_cell_measurement_reflns_used    13173
_cell_measurement_temperature    200
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0?
_cell_volume                     3087(4)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.1658
_diffrn_reflns_av_sigmaI/netI    0.3561
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            31216
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.04
_exptl_absorpt_coefficient_mu    0.689
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.450
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1402
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.570
_refine_diff_density_rms         0.078
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.814
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     784
_refine_ls_number_reflns         14090
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.814
_refine_ls_R_factor_all          0.2447
_refine_ls_R_factor_gt           0.0655
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0765
_refine_ls_wR_factor_ref         0.0949
_reflns_number_gt                3992
_reflns_number_total             14090
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic048816esi20040826_044754_2.cif
_cod_data_source_block           2
_cod_original_sg_symbol_H-M      'P -1 '
_cod_database_code               4308843