Poly[[hexa-μ-cyanido-manganese(II)iron(III)] pentahydrate]
Matsuda, Tomoyuki; Tokoro, Hiroko; Shiro, Motoo; Hashimoto, Kazuhito; Ohkoshi, Shin-ichi; Acta Crystallographica Section E 64 (2008) i11–i12; doi:10.1107/S1600536807068869

data_2217662
_publ_section_title
;
 Poly[[hexa-\m-cyanido-manganese(II)iron(III)] pentahydrate]
;
_journal_coeditor_code           SQ2003
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              i11
_journal_page_last               i12
_journal_paper_doi               10.1107/S1600536807068869
_journal_volume                  64
_journal_year                    2008
_chemical_formula_iupac          'Mn [Fe (C N)6]0.6667 , 5H2 O'
_chemical_formula_moiety         'C4 Fe0.6667 Mn N4 , 5H2 O'
_chemical_formula_sum            'C4 H10 Fe0.6667 Mn N4 O5'
_chemical_formula_weight         286.50
_chemical_name_systematic
;
Poly[[hexa-\m-cyanido-manganese(II)iron(III)] pentahydrate]
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F m -3 m'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   10.3859(13)
_cell_length_b                   10.3859(13)
_cell_length_c                   10.3859(13)
_cell_measurement_reflns_used    3216
_cell_measurement_temperature    90.0(10)
_cell_measurement_theta_max      45.1
_cell_measurement_theta_min      5.6
_cell_volume                     1120.3(2)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_collection       'PROCESS-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku, 2007)'
_computing_molecular_graphics    'VESTA (Momma & Izumi, 2006)'
_computing_publication_material  'CrystalStructure (Rigaku, 2007)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.032
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            15777
_diffrn_reflns_theta_full        45.06
_diffrn_reflns_theta_max         45.06
_exptl_absorpt_coefficient_mu    2.017
_exptl_absorpt_correction_T_max  0.739
_exptl_absorpt_correction_T_min  0.655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.699
_exptl_crystal_density_meas      1.640(10)
_exptl_crystal_density_method    'flotation in toluene and tetrabromomethane'
_exptl_crystal_description       block
_exptl_crystal_F_000             577.68
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.59
_refine_diff_density_min         -1.41
_refine_ls_extinction_coef       0.002(2)
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.372
_refine_ls_hydrogen_treatment    undef
_refine_ls_number_parameters     21
_refine_ls_number_reflns         278
_refine_ls_R_factor_gt           0.0469
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0526P)^2^+2.6431P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1355
_reflns_number_gt                268
_reflns_number_total             278
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            sq2003.cif
_cod_data_source_block           I
_cod_original_formula_sum        'C4 H10 Fe0.6667 Mn N4 O5 '
_cod_database_code               2217662
_cod_database_fobs_code          2217662