Tetrakis(μ-phenoxyacetato-κ^2^<i>O</i>:<i>O</i>')bis[(1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')manganese(II)] methanol hemisolvate
Wu, Dong-Hui; Shi, Jian; Shi, Yu-Jun; Jiang, Guo-Qing; Acta Crystallographica Section E 64 (2008) m161–m161; doi:10.1107/S1600536807065269

data_2216896
_publ_section_title
;Tetrakis(\m-phenoxyacetato-\k^2^<i>O</i>:<i>O</i>')bis[(1,10-phenanthroline-\k^2^<i>N</i>,<i>N</i>')manganese(II)]
 methanol hemisolvate
;
_journal_coeditor_code           BH2151
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m161
_journal_page_last               m161
_journal_paper_doi               10.1107/S1600536807065269
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          '[Mn2 (C8 H7 O3)4 (C12 H8 N2)2], 0.5C H4 O'
_chemical_formula_moiety         'C56 H44 Mn2 N4 O12, 0.5(C H4 O)'
_chemical_formula_sum            'C56.5 H46 Mn2 N4 O12.5'
_chemical_formula_weight         1090.86
_chemical_name_systematic
;
Tetrakis(\m-phenoxyacetato-\k^2^<i>O</i>:<i>O</i>')bis[(1,10-
phenanthroline-\k^2^<i>N</i>,<i>N</i>')manganese(II)] methanol hemisolvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                77.4210(10)
_cell_angle_beta                 87.6350(10)
_cell_angle_gamma                84.6290(10)
_cell_formula_units_Z            2
_cell_length_a                   12.4627(10)
_cell_length_b                   12.8334(10)
_cell_length_c                   17.1377(13)
_cell_measurement_reflns_used    14596
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      28.071
_cell_measurement_theta_min      2.416
_cell_volume                     2662.8(4)
_computing_cell_refinement       'SAINT (Bruker, 2000)'
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2000)'
_computing_publication_material  'SHELXTL (Bruker, 2000)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0300
_diffrn_reflns_av_sigmaI/netI    0.0858
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14596
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.81
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.542
_exptl_absorpt_correction_T_max  0.879
_exptl_absorpt_correction_T_min  0.848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2000)'
_exptl_crystal_colour            'light brown'
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1126.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.969
_refine_diff_density_min         -0.532
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     675
_refine_ls_number_reflns         10273
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.1005
_refine_ls_R_factor_gt           0.0663
_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^)+(0.0726P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1422
_refine_ls_wR_factor_ref         0.1487
_reflns_number_gt                6679
_reflns_number_total             10273
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bh2151.cif
_cod_data_source_block           I
_cod_database_code               2216896
_cod_database_fobs_code          2216896