Substituent Effects on Core Structures and Heterogeneous Catalytic Activities of MnIII(μ-O)2MnIV Dimers with 2,2':6',2"-Terpyridine Derivative Ligands for Water Oxidation
Hirosato Yamazaki; Satoshi Igarashi; Toshi Nagata; Masayuki Yagi; Inorganic Chemistry 51 (2012) 1530–1539; doi:10.1021/ic201797h

data_4328152
_publ_contact_author_address
;Department of Materials Science and Technology,
 Faculty of Engineering, Niigata University
 8050 Ikarashi Nino-cho 
 Niigata 950-2181
 Japan
;
_publ_contact_author_email       yagi@eng.niigata-u.ac.jp
_publ_contact_author_fax         81-25-262-6790
_publ_contact_author_name        'Prof. YAGI Masayuki'
_publ_contact_author_phone       81-25-262-6790
_publ_section_title
;
 Substituent Effects on Core Structures and Heterogeneous Catalytic
 Activities of MnIII(\m-O)2MnIV Dimers with 2,2':6',2"-Terpyridine
 Derivative Ligands for Water Oxidation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1530
_journal_page_last               1539
_journal_paper_doi               10.1021/ic201797h
_journal_volume                  51
_journal_year                    2012
_chemical_formula_moiety
'(C32 H30 Mn2 N6 O4 S2 3+),(N O3 1-)3, 6(H2 O)'
_chemical_formula_sum            'C32 H42 Mn2 N9 O19 S2'
_chemical_formula_weight         1030.73
_chemical_name_common            '[Mn2O2(MeStpy)2(H2O)2](NO3) - 6(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     heavy
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                64.322(5)
_cell_angle_beta                 83.790(6)
_cell_angle_gamma                80.843(2)
_cell_formula_units_Z            1
_cell_length_a                   9.9219(8)
_cell_length_b                   10.668(1)
_cell_length_c                   11.1863(8)
_cell_measurement_reflns_used    205
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.1
_cell_volume                     1052.48(16)
_computing_cell_refinement       'RAPID-AUTO Ver. 1.60'
_computing_data_collection       'RAPID-AUTO Ver. 1.60'
_computing_data_reduction        'teXsan Ver. 2.0'
_computing_publication_material  'teXsan Ver. 2.0'
_computing_structure_refinement  'teXsan Ver. 2.0'
_computing_structure_solution    'DIRDIF94 (PATTY)'
_diffrn_ambient_temperature      296.2
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.8999
_diffrn_measured_fraction_theta_max 0.8999
_diffrn_measurement_device_type  'Rigaku RAXIS-IV Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7316
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.787
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Higashi, 1999)'
_exptl_crystal_colour            'intense green'
_exptl_crystal_density_diffrn    1.626
_exptl_crystal_description       prism
_exptl_crystal_F_000             531.00
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.63
_refine_diff_density_min         -0.40
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.215
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     316
_refine_ls_number_reflns         4335
_refine_ls_R_factor_gt           0.0552
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.07800(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1448
_reflns_number_gt                3513
_reflns_number_total             4335
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ic201797h_si_002_4.cif
_cod_data_source_block           '[Mn2O2(MeStpy)2(H2O)2](NO3)-6(H2O)'
_cod_original_cell_volume        1052.5(2)
_cod_original_sg_symbol_H-M      'P -1 '
_cod_original_formula_sum        'C32 H42 Mn2 N9 O19 S2 '
_cod_database_code               4328152