#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/20/33/7203315.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7203315
loop_
_publ_author_name
'Carmen Paraschiv'
'Marius Andruh'
'Yves Journaux'
'Zdirad Žak'
'Nathalie Kyritsakas'
'Louis Ricard'
_publ_section_title
;
 Trinuclear magnetic clusters based on cyanide metal complexes:
 synthesis, crystal structures, and magnetic properties of four new
 [Mn<small>II</small><small>₂</small>M<small>III</small>]
 complexes (M = Cr, Fe, Co)
;
_journal_issue                   26
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              2660
_journal_paper_doi               10.1039/b602055k
_journal_volume                  16
_journal_year                    2006
_chemical_formula_sum            'C37 H49 Fe Mn2 N13 O7.5 S'
_chemical_formula_weight         993.68
_chemical_name_common            MnLFe(CN)6
_chemical_name_systematic
;
?
;
_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                 125.900(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.478(5)
_cell_length_b                   13.805(5)
_cell_length_c                   17.086(5)
_cell_measurement_reflns_used    251
_cell_measurement_temperature    150.0(10)
_cell_measurement_theta_max      20.0
_cell_measurement_theta_min      3.0
_cell_volume                     4486(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(10)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_av_sigmaI/netI    0.0394
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            11202
_diffrn_reflns_theta_full        30.03
_diffrn_reflns_theta_max         30.03
_diffrn_reflns_theta_min         3.54
_exptl_absorpt_coefficient_mu    0.982
_exptl_crystal_colour            brownish
_exptl_crystal_density_diffrn    1.471
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cube
_exptl_crystal_F_000             2056
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.827
_refine_diff_density_min         -1.623
_refine_diff_density_rms         0.079
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     297
_refine_ls_number_reflns         6540
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.156
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_gt           0.0397
_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/[σ²(Fo²)+(0.0593P)²+5.1622P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1053
_refine_ls_wR_factor_ref         0.1131
_reflns_number_gt                5414
_reflns_number_total             6540
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b602055k.txt
_cod_data_source_block           mnfe
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'C2/c '
_cod_original_formula_sum        'C37 H49 Fe Mn2 N13 O7.50 S'
_cod_database_code               7203315
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Fe1 Fe 0.2500 0.2500 1.0000 0.01732(10) Uani 1 2 d S . .
Mn1 Mn 0.151330(15) 0.35230(2) 0.646616(19) 0.01581(9) Uani 1 1 d . . .
O1 O 0.15642(8) 0.50086(10) 0.70966(10) 0.0233(3) Uani 1 1 d . . .
O2 O 0.04875(8) 0.37124(11) 0.63019(11) 0.0258(3) Uani 1 1 d . . .
N1 N 0.08790(9) 0.21524(13) 0.58113(13) 0.0235(3) Uani 1 1 d . . .
N2 N 0.20614(9) 0.25512(11) 0.60769(11) 0.0176(3) Uani 1 1 d . . .
N3 N 0.24809(9) 0.42747(12) 0.67940(11) 0.0196(3) Uani 1 1 d . . .
N4 N 0.20527(10) 0.29330(13) 0.79389(12) 0.0252(4) Uani 1 1 d . . .
N5 N 0.34374(11) 0.07406(14) 1.03364(14) 0.0298(4) Uani 1 1 d . . .
N6 N 0.38136(13) 0.37956(17) 1.08777(17) 0.0434(5) Uani 1 1 d . . .
O3 O 0.09295(7) 0.42401(10) 0.50210(10) 0.0227(3) Uani 1 1 d . . .
C1 C 0.10735(13) 0.15180(15) 0.54739(17) 0.0275(4) Uani 1 1 d . . .
C2 C 0.17835(11) 0.16872(14) 0.56850(14) 0.0216(4) Uani 1 1 d . . .
C3 C 0.21474(13) 0.10123(15) 0.55257(15) 0.0281(4) Uani 1 1 d . . .
H3 H 0.1947 0.0401 0.5241 0.034 Uiso 1 1 calc R . .
C4 C 0.28119(13) 0.12630(17) 0.57958(16) 0.0301(5) Uani 1 1 d . . .
H4 H 0.3075 0.0814 0.5706 0.036 Uiso 1 1 calc R . .
C5 C 0.30946(11) 0.21621(16) 0.61952(15) 0.0256(4) Uani 1 1 d . . .
H5 H 0.3548 0.2339 0.6375 0.031 Uiso 1 1 calc R . .
C6 C 0.26975(10) 0.28022(14) 0.63265(13) 0.0186(3) Uani 1 1 d . . .
C7 C 0.29306(10) 0.38024(15) 0.67528(14) 0.0208(4) Uani 1 1 d . . .
C8 C 0.26169(12) 0.52456(15) 0.72079(16) 0.0263(4) Uani 1 1 d . . .
H8A H 0.2839 0.5649 0.6976 0.032 Uiso 1 1 calc R . .
H8B H 0.2943 0.5208 0.7921 0.032 Uiso 1 1 calc R . .
C9 C 0.19276(12) 0.56986(15) 0.69067(15) 0.0259(4) Uani 1 1 d . . .
H9A H 0.2018 0.6301 0.7278 0.031 Uiso 1 1 calc R . .
H9B H 0.1639 0.5862 0.6210 0.031 Uiso 1 1 calc R . .
C10 C 0.08738(12) 0.53145(16) 0.67780(16) 0.0295(5) Uani 1 1 d . . .
H10A H 0.0593 0.5510 0.6090 0.035 Uiso 1 1 calc R . .
H10B H 0.0907 0.5874 0.7165 0.035 Uiso 1 1 calc R . .
C11 C 0.05351(12) 0.44689(17) 0.69091(16) 0.0299(5) Uani 1 1 d . . .
H11A H 0.0823 0.4258 0.7593 0.036 Uiso 1 1 calc R . .
H11B H 0.0061 0.4647 0.6719 0.036 Uiso 1 1 calc R . .
C12 C 0.02263(13) 0.28042(18) 0.63811(19) 0.0336(5) Uani 1 1 d . . .
H12A H -0.0249 0.2888 0.6226 0.040 Uiso 1 1 calc R . .
H12B H 0.0543 0.2546 0.7046 0.040 Uiso 1 1 calc R . .
C13 C 0.01989(13) 0.21184(19) 0.56654(19) 0.0353(5) Uani 1 1 d . . .
H13A H 0.0101 0.1451 0.5769 0.042 Uiso 1 1 calc R . .
H13B H -0.0181 0.2315 0.4997 0.042 Uiso 1 1 calc R . .
C14 C 0.06568(18) 0.0647(2) 0.4893(3) 0.0609(10) Uani 1 1 d . . .
H14A H 0.0858 0.0065 0.5297 0.091 Uiso 1 1 calc R . .
H14B H 0.0673 0.0583 0.4335 0.091 Uiso 1 1 calc R . .
H14C H 0.0168 0.0723 0.4669 0.091 Uiso 1 1 calc R . .
C15 C 0.36443(12) 0.4153(2) 0.71000(19) 0.0375(5) Uani 1 1 d . . .
H15A H 0.3700 0.4830 0.7307 0.056 Uiso 1 1 calc R . .
H15B H 0.3699 0.4106 0.6575 0.056 Uiso 1 1 calc R . .
H15C H 0.4003 0.3754 0.7646 0.056 Uiso 1 1 calc R . .
C16 C 0.22352(11) 0.27525(14) 0.87119(14) 0.0207(4) Uani 1 1 d . . .
C17 C 0.30821(11) 0.13924(14) 1.01958(14) 0.0218(4) Uani 1 1 d . . .
C18 C 0.33197(12) 0.33219(15) 1.05509(15) 0.0265(4) Uani 1 1 d . . .
S1 S 0.51877(6) 0.24543(9) 0.84372(7) 0.0259(2) Uani 0.50 1 d PD . 1
C19 C 0.5000 0.2166(3) 0.7500 0.0445(7) Uani 1 2 d SD . 1
N7 N 0.4777(3) 0.2009(4) 0.6633(3) 0.0445(7) Uani 0.50 1 d PD . 1
O4 O -0.0103(3) -0.0383(4) 0.2760(4) 0.103(3) Uani 0.50 1 d P . 1
O5 O 0.1376(4) -0.1534(8) 0.6062(6) 0.058(2) Uani 0.25 1 d P . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe 0.3463 0.8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C16 Fe1 C16 180.0 7_557 . ?
C16 Fe1 C18 90.70(9) 7_557 7_557 ?
C16 Fe1 C18 89.30(9) . 7_557 ?
C16 Fe1 C18 89.30(9) 7_557 . ?
C16 Fe1 C18 90.70(9) . . ?
C18 Fe1 C18 180.0 7_557 . ?
C16 Fe1 C17 93.56(8) 7_557 7_557 ?
C16 Fe1 C17 86.45(8) . 7_557 ?
C18 Fe1 C17 88.82(9) 7_557 7_557 ?
C18 Fe1 C17 91.19(9) . 7_557 ?
C16 Fe1 C17 86.45(8) 7_557 . ?
C16 Fe1 C17 93.55(8) . . ?
C18 Fe1 C17 91.18(9) 7_557 . ?
C18 Fe1 C17 88.81(9) . . ?
C17 Fe1 C17 179.997(1) 7_557 . ?
N4 Mn1 N2 94.18(6) . . ?
N4 Mn1 O3 174.29(6) . . ?
N2 Mn1 O3 91.40(6) . . ?
N4 Mn1 N3 93.77(7) . . ?
N2 Mn1 N3 70.99(6) . . ?
O3 Mn1 N3 86.92(6) . . ?
N4 Mn1 N1 91.52(7) . . ?
N2 Mn1 N1 70.97(6) . . ?
O3 Mn1 N1 91.42(6) . . ?
N3 Mn1 N1 141.87(6) . . ?
N4 Mn1 O2 92.38(6) . . ?
N2 Mn1 O2 142.55(6) . . ?
O3 Mn1 O2 83.88(5) . . ?
N3 Mn1 O2 145.18(6) . . ?
N1 Mn1 O2 72.03(6) . . ?
N4 Mn1 O1 87.55(6) . . ?
N2 Mn1 O1 143.69(6) . . ?
O3 Mn1 O1 87.24(6) . . ?
N3 Mn1 O1 72.70(6) . . ?
N1 Mn1 O1 145.31(6) . . ?
O2 Mn1 O1 73.36(6) . . ?
C9 O1 C10 113.99(16) . . ?
C9 O1 Mn1 111.23(11) . . ?
C10 O1 Mn1 110.43(12) . . ?
C11 O2 C12 115.16(17) . . ?
C11 O2 Mn1 111.64(12) . . ?
C12 O2 Mn1 111.61(13) . . ?
C1 N1 C13 123.10(19) . . ?
C1 N1 Mn1 119.61(14) . . ?
C13 N1 Mn1 116.59(14) . . ?
C2 N2 C6 121.16(17) . . ?
C2 N2 Mn1 119.51(13) . . ?
C6 N2 Mn1 119.00(13) . . ?
C7 N3 C8 122.81(18) . . ?
C7 N3 Mn1 119.83(14) . . ?
C8 N3 Mn1 116.49(13) . . ?
C16 N4 Mn1 165.27(16) . . ?
N1 C1 C14 125.7(2) . . ?
N1 C1 C2 115.27(18) . . ?
C14 C1 C2 119.0(2) . . ?
N2 C2 C3 121.3(2) . . ?
N2 C2 C1 113.96(17) . . ?
C3 C2 C1 124.72(19) . . ?
C4 C3 C2 117.8(2) . . ?
C5 C4 C3 120.57(19) . . ?
C4 C5 C6 118.4(2) . . ?
N2 C6 C5 120.78(19) . . ?
N2 C6 C7 114.40(16) . . ?
C5 C6 C7 124.82(18) . . ?
N3 C7 C15 125.7(2) . . ?
N3 C7 C6 114.64(17) . . ?
C15 C7 C6 119.62(18) . . ?
N3 C8 C9 109.11(17) . . ?
O1 C9 C8 107.86(16) . . ?
O1 C10 C11 107.06(17) . . ?
O2 C11 C10 106.40(16) . . ?
O2 C12 C13 106.69(18) . . ?
N1 C13 C12 108.41(18) . . ?
N4 C16 Fe1 176.65(18) . . ?
N5 C17 Fe1 178.28(18) . . ?
N6 C18 Fe1 178.7(2) . . ?
N7 S1 C19 61.2(4) 2_656 . ?
N7 C19 N7 160.3(6) 2_656 . ?
N7 C19 S1 26.3(2) 2_656 . ?
N7 C19 S1 172.2(4) . . ?
N7 C19 S1 172.2(4) 2_656 2_656 ?
N7 C19 S1 26.3(2) . 2_656 ?
S1 C19 S1 148.1(3) . 2_656 ?
S1 N7 C19 92.5(5) 2_656 . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Fe1 C16 1.936(2) 7_557 ?
Fe1 C16 1.936(2) . ?
Fe1 C18 1.937(2) 7_557 ?
Fe1 C18 1.937(2) . ?
Fe1 C17 1.945(2) 7_557 ?
Fe1 C17 1.945(2) . ?
Mn1 N4 2.2050(18) . ?
Mn1 N2 2.2139(16) . ?
Mn1 O3 2.2331(15) . ?
Mn1 N3 2.2492(17) . ?
Mn1 N1 2.2573(19) . ?
Mn1 O2 2.2703(16) . ?
Mn1 O1 2.2868(16) . ?
O1 C9 1.437(3) . ?
O1 C10 1.438(3) . ?
O2 C11 1.430(3) . ?
O2 C12 1.437(3) . ?
N1 C1 1.272(3) . ?
N1 C13 1.465(3) . ?
N2 C2 1.336(3) . ?
N2 C6 1.336(2) . ?
N3 C7 1.277(3) . ?
N3 C8 1.461(3) . ?
N4 C16 1.152(3) . ?
N5 C17 1.152(3) . ?
N6 C18 1.151(3) . ?
C1 C14 1.500(3) . ?
C1 C2 1.503(3) . ?
C2 C3 1.395(3) . ?
C3 C4 1.386(3) . ?
C4 C5 1.384(3) . ?
C5 C6 1.395(3) . ?
C6 C7 1.506(3) . ?
C7 C15 1.493(3) . ?
C8 C9 1.516(3) . ?
C10 C11 1.501(3) . ?
C12 C13 1.518(3) . ?
S1 N7 0.641(5) 2_656 ?
S1 C19 1.4453(16) . ?
C19 N7 1.268(4) 2_656 ?
C19 N7 1.268(4) . ?
C19 S1 1.4454(16) 2_656 ?
N7 S1 0.641(5) 2_656 ?
O4 O4 1.236(13) 2 ?
