Synthesis and Crystal Structure of a Dinuclear Manganese(III) Complex of 1-[(2-Hydroxymethylphenyl)iminomethyl]-2-naphthol
MATSUNAGA, Ryuji; YAMADA, Yasunori; KOIKAWA, Masayuki; TOKII, Tadashi; X-ray Structure Analysis Online 26 (2010) 71–; doi:10.2116/xraystruct.26.71

data_1551756
_publ_section_title
;
 Synthesis and Crystal Structure of a Dinuclear Manganese(III) Complex of
 1-[(2-Hydroxymethylphenyl)iminomethyl]-2-naphthol
;
_journal_name_full               'X-ray Structure Analysis Online'
_journal_page_first              71
_journal_paper_doi               10.2116/xraystruct.26.71
_journal_volume                  26
_journal_year                    2010
_chemical_formula_moiety         'C58 H40 Mn2 N2 O8'
_chemical_formula_sum            'C58 H40 Mn2 N2 O8'
_chemical_formula_weight         1002.84
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.0000
_cell_angle_beta                 115.142(5)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            2
_cell_length_a                   10.080(4)
_cell_length_b                   23.642(8)
_cell_length_c                   10.368(4)
_cell_measurement_reflns_used    4417
_cell_measurement_temperature    298
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      3.38
_cell_volume                     2236.7(15)
_computing_cell_refinement       CrystalClear
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        CrystalClear
_computing_molecular_graphics    'CrystalStructure 4.0'
_computing_publication_material  'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare, et al., 1994)'
_diffrn_ambient_temperature      298
_diffrn_detector_area_resol_mean 7.314
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.941
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0404
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            6649
_diffrn_reflns_theta_full        23.50
_diffrn_reflns_theta_max         23.50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.629
_exptl_absorpt_correction_T_max  0.945
_exptl_absorpt_correction_T_min  0.720
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'REQAB (Rigaku, 1998)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.489
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1032.00
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.090
_refine_diff_density_max         0.370
_refine_diff_density_min         -0.280
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     316
_refine_ls_number_reflns         3115
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.0528
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0598P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1279
_reflns_number_gt                2228
_reflns_number_total             3115
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            26_71_1.cif
_cod_data_source_block           '[Mn(L1-Bz)(na)]2'
_cod_original_cell_volume        2236.6(14)
_cod_database_code               1551756