Tetraethylammonium hexacyanidoferrate(III) bis(diaqua{6,6'-dimethoxy-2,2'-[<i>o</i>-phenylenebis(nitrilomethylidyne)]diphenolato}manganese(III))‒methanol‒ethanol (1/2/2)
Wang, Ting-Ting; Xie, Ji-Min; Acta Crystallographica Section E 65 (2009) m1387–m1388; doi:10.1107/S1600536809037490

data_2223750
_publ_section_title
;Tetraethylammonium hexacyanidoferrate(III)
 bis(diaqua{6,6'-dimethoxy-2,2'-[<i>o</i>-phenylenebis(nitrilomethylidyne)]diphenolato}manganese(III))--methanol--ethanol
 (1/2/2)
;
_journal_coeditor_code           GK2224
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1387
_journal_page_last               m1388
_journal_paper_doi               10.1107/S1600536809037490
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac
'(C8 H20 N) [Mn (C22 H18 N2 O4) (H2 O)2] [Fe (C N)6], 2CH4 O, 2C2 H6 O'
_chemical_formula_moiety
'C8 H20 N +, 2(C22 H22 Mn N2 O6 +), C6 Fe N6 3-, 2(C2 H6 O), 2(C H4 O)'
_chemical_formula_sum            'C64 H84 Fe Mn2 N11 O16'
_chemical_formula_weight         1429.15
_chemical_name_systematic
;
Tetraethylammonium hexacyanidoferrate(III) bis(diaqua{6,6'-dimethoxy-2,2'-
[<i>o</i>-phenylenebis(nitrilomethylidyne)]diphenolato}manganese(III))--
methanol--ethanol (1/2/2)
;
_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'
_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                 98.077(12)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.83(2)
_cell_length_b                   12.467(11)
_cell_length_c                   22.915(19)
_cell_measurement_reflns_used    6244
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.495
_cell_measurement_theta_min      2.266
_cell_volume                     7023(10)
_computing_cell_refinement       'CrystalClear (Rigaku, 2002)'
_computing_data_collection       'CrystalClear (Rigaku, 2002)'
_computing_data_reduction        'CrystalClear (Rigaku, 2002)'
_computing_molecular_graphics
'DIAMOND (Brandenburg & Putz, 2006) and SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Rigaku Mercury CCD'
_diffrn_measurement_method       \w
_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  0.0772
_diffrn_reflns_av_sigmaI/netI    0.0826
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            29161
_diffrn_reflns_theta_full        27.61
_diffrn_reflns_theta_max         27.61
_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.630
_exptl_absorpt_correction_T_max  0.910
_exptl_absorpt_correction_T_min  0.871
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(CrystalClear; Rigaku, 2002)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.351
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             2996
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.682
_refine_diff_density_min         -0.608
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     483
_refine_ls_number_reflns         8077
_refine_ls_number_restraints     7
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.1082
_refine_ls_R_factor_gt           0.0483
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.05P)^2^+6P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1043
_refine_ls_wR_factor_ref         0.1285
_reflns_number_gt                4987
_reflns_number_total             8077
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gk2224.cif
_cod_data_source_block           I
_cod_original_cell_volume        7024(10)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2223750
_cod_database_fobs_code          2223750