Synthesis, structures and magnetic properties of polynuclear mixed-valence MnIIMnIII complexes containing 3-(2-phenol)-5-(pyridin-2-yl)-1,2,4-triazole ligand
Liu, Hui; Tian, Jinlei; Kou, Yingying; Zhang, Jingyan; Feng, Li; Li, Dongdong; Gu, Wen; Liu, Xin; Liao, Daizheng; Cheng, Peng; Ribas, Joan; Yan, Shiping; Dalton Transactions  (2009) 10511–10517; doi:10.1039/b904553h

data_7002905
_publ_section_title
;
 Synthesis, structures and magnetic properties of polynuclear
 mixed-valence MnIIMnIII complexes containing
 3-(2-phenol)-5-(pyridin-2-yl)-1,2,4-triazole ligand
;
_journal_issue                   47
_journal_name_full               'Dalton Transactions'
_journal_page_first              10511
_journal_page_last               10517
_journal_paper_doi               10.1039/b904553h
_journal_year                    2009
_chemical_formula_sum            'C67 H64 Mn4 N16 O15'
_chemical_formula_weight         1553.10
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 99.370(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.277(5)
_cell_length_b                   14.737(8)
_cell_length_c                   24.826(13)
_cell_measurement_reflns_used    6951
_cell_measurement_temperature    113(2)
_cell_measurement_theta_max      27.9
_cell_measurement_theta_min      1.6
_cell_volume                     3710(3)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalClear
_computing_publication_material  'CrystalStructure 3.7.0'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.980
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  confocal
_diffrn_radiation_source         'Rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            26469
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    0.738
_exptl_absorpt_correction_T_max  0.9026
_exptl_absorpt_correction_T_min  0.8898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.390
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1596
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.018
_refine_diff_density_min         -0.530
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.104
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     474
_refine_ls_number_reflns         6416
_refine_ls_number_restraints     13
_refine_ls_restrained_S_all      1.115
_refine_ls_R_factor_all          0.0718
_refine_ls_R_factor_gt           0.0629
_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^)+(0.0542P)^2^+8.1722P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1412
_refine_ls_wR_factor_ref         0.1469
_reflns_number_gt                5750
_reflns_number_total             6416
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b904553h.txt
_cod_data_source_block           shelxl
_cod_database_code               7002905