Hexakis(dimethylformamide-κ<i>O</i>)manganese(II) μ-oxido-bis[trichloridoferrate(III)]
Chygorin, Eduard N.; Petrusenko, Svitlana R.; Kokozay, Volodymyr N.; Smal, Yuri O.; Omelchenko, Irina V.; Shishkin, Oleg V.; Acta Crystallographica Section E 67 (2011) m1563–m1564; doi:10.1107/S1600536811041523

data_2232491
_publ_section_title
;
 Hexakis(dimethylformamide-\k<i>O</i>)manganese(II)
 \m-oxido-bis[trichloridoferrate(III)]
;
_journal_coeditor_code           WM2531
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1563
_journal_page_last               m1564
_journal_paper_doi               10.1107/S1600536811041523
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          '[Mn (C3 H7 N O)6] [Fe2 Cl6 O]'
_chemical_formula_moiety         'C18 H42 Mn N6 O6 2+, Cl6 Fe2 O 2-'
_chemical_formula_sum            'C18 H42 Cl6 Fe2 Mn N6 O7'
_chemical_formula_weight         833.92
_chemical_name_systematic
;
Hexakis(dimethylformamide-\k<i>O</i>)manganese(II)
\m-oxido-bis[trichloridoferrate(III)]
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method
;
<i>CrysAlis RED</i> (Oxford Diffraction, 2010)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   14.0171(8)
_cell_length_b                   14.0171(8)
_cell_length_c                   15.3966(14)
_cell_measurement_reflns_used    2653
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      32.5139
_cell_measurement_theta_min      2.9005
_cell_volume                     2619.8(3)
_computing_cell_refinement
;
<i>CrysAlis RED</i> (Oxford Diffraction, 2010)
;
_computing_data_collection
;
<i>CrysAlis CCD</i> (Oxford Diffraction, 2010)
;
_computing_data_reduction
;
<i>CrysAlis RED</i> (Oxford Diffraction, 2010)
;
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur/Sapphire3'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_av_sigmaI/netI    0.3499
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            16066
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.0000
_diffrn_reflns_theta_min         2.9005
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 50
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.677
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5567
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(<i>CrysAlis RED</i>; Oxford Diffraction, 2010)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1281
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         1.054
_refine_diff_density_min         -0.371
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.981
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     68
_refine_ls_number_reflns         1624
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.981
_refine_ls_R_factor_all          0.0505
_refine_ls_R_factor_gt           0.0385
_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^)+(0.0428P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0873
_refine_ls_wR_factor_ref         0.0924
_reflns_number_gt                1323
_reflns_number_total             1624
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            wm2531.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               2232491
_cod_database_fobs_code          2232491