Bis(μ-6-hydroxypicolinato)-μ-oxo-bis[dipyridinemanganese(III)] monohydrate
Bian, Guo-Qing; Kuroda-Sowa, Takayoshi; Konaka, Hisashi; Maekawa, Masahiko; Munakata, Megumu; Acta Crystallographica Section C 60 (2004) m338–m340; doi:10.1107/S0108270104012624

data_2014215
_publ_section_title
;
 Bis(\m-6-hydroxypicolinato)-\m-oxo-bis[dipyridinemanganese(III)]
 monohydrate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m338
_journal_page_last               m340
_journal_paper_doi               10.1107/S0108270104012624
_journal_volume                  60
_journal_year                    2004
_chemical_formula_iupac          '[Mn2 O (C6 H3 N O3)2 (C5 H5 N)4], H2 O'
_chemical_formula_moiety         'C32 H26 Mn2 N6 O7, H2 O'
_chemical_formula_sum            'C32 H28 Mn2 N6 O8'
_chemical_formula_weight         734.48
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 104.118(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.606(8)
_cell_length_b                   16.379(9)
_cell_length_c                   14.289(9)
_cell_measurement_reflns_used    4653
_cell_measurement_temperature    150.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3088(3)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       'CRYSTALCLEAR (Rigaku, 2001)'
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation & Rigaku, 2000)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 14.62
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11903
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.09
_exptl_absorpt_coefficient_mu    0.881
_exptl_absorpt_correction_T_max  0.876
_exptl_absorpt_correction_T_min  0.764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Jacobson, 1998)'
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    1.580
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1504.0
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.150
_refine_diff_density_max         0.40
_refine_diff_density_min         -0.46
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     260
_refine_ls_number_reflns         3144
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.0468P)^2^+5.1887P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1091
_reflns_number_gt                3144
_reflns_number_total             3512
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob1180.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-c 2yc'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2014215
_cod_database_fobs_code          2014215