#------------------------------------------------------------------------------
#$Date: 2016-03-26 00:18:19 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180071 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/17/7051713.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_7051713
loop_
_publ_author_name
'Ababei, Rodica'
'Li, Yang-Guang'
'Roubeau, Olivier'
'Kalisz, Marguerite'
'Bréfuel, Nicolas'
'Coulon, Claude'
'Harté, Etienne'
'Liu, Xueting'
'Mathonière, Corine'
'Clérac, Rodolphe'
_publ_section_title
;
 Bimetallic cyanido-bridged magnetic materials derived from
 manganese(iii) Schiff-base complexes and
 pentacyanidonitrosylferrate(ii) precursor
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1237
_journal_paper_doi               10.1039/b903399h
_journal_volume                  33
_journal_year                    2009
_chemical_formula_sum            'C37 H28 Fe Mn2 N10 O6'
_chemical_formula_weight         874.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           130
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4a 2ac'
_symmetry_space_group_name_H-M   'P 4/n c c :2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.751(2)
_cell_length_b                   14.751(2)
_cell_length_c                   17.063(3)
_cell_measurement_temperature    150(2)
_cell_volume                     3712.8(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD diffractometer'
_diffrn_measurement_method       CCD
_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  0.0363
_diffrn_reflns_av_sigmaI/netI    0.0303
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            5480
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.31
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_T_max  0.7833
_exptl_absorpt_correction_T_min  0.7451
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(blessing, 1995, 1997)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.564
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1776
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.23
_refine_diff_density_max         3.354
_refine_diff_density_min         -0.776
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.948
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1635
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0564
_refine_ls_R_factor_gt           0.0496
_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)+(0.0682P)²+17.2751P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1390
_reflns_number_gt                1409
_reflns_number_total             1635
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b903399h.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
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_cell_volume        3713.1(11)
_cod_original_sg_symbol_H-M      P4/ncc
_cod_database_code               7051713
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z'
'-y+1/2, x, z'
'y, -x+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'y-1/2, -x, -z'
'-y, x-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y, x, 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 0.24287(6) 0.0206(3) Uani 1 4 d S . .
Mn1 Mn 0.04730(4) 0.54730(4) 0.2500 0.0198(3) Uani 1 2 d S . .
O1 O 0.09314(18) 0.62188(19) 0.16931(16) 0.0277(6) Uani 1 1 d . . .
N1 N -0.0383(2) 0.4885(2) 0.1760(2) 0.0307(8) Uani 1 1 d . . .
C1 C -0.0236(3) 0.5979(3) 0.0722(2) 0.0282(9) Uani 1 1 d . . .
C2 C 0.0537(3) 0.6435(3) 0.1019(2) 0.0250(8) Uani 1 1 d . . .
C3 C 0.0913(3) 0.7133(3) 0.0561(2) 0.0308(9) Uani 1 1 d . . .
H3 H 0.1438 0.7442 0.0741 0.031 Uiso 1 1 calc R . .
C4 C 0.0529(3) 0.7376(3) -0.0148(3) 0.0369(11) Uani 1 1 d . . .
H4 H 0.0804 0.7841 -0.0452 0.037 Uiso 1 1 calc R . .
C5 C -0.0245(3) 0.6959(3) -0.0424(3) 0.0403(11) Uani 1 1 d . . .
H5 H -0.0514 0.7151 -0.0902 0.040 Uiso 1 1 calc R . .
C6 C -0.0619(3) 0.6264(3) 0.0001(3) 0.0389(11) Uani 1 1 d . . .
H6 H -0.1145 0.5967 -0.0192 0.039 Uiso 1 1 calc R . .
C7 C -0.0623(3) 0.5201(3) 0.1088(2) 0.0343(10) Uani 1 1 d . . .
H7 H -0.1092 0.4893 0.0815 0.034 Uiso 1 1 calc R . .
C8 C -0.0796(4) 0.4043(3) 0.2065(3) 0.0460(13) Uani 1 1 d . . .
H8A H -0.0383 0.3522 0.1986 0.046 Uiso 1 1 calc R . .
H8B H -0.1375 0.3916 0.1794 0.046 Uiso 1 1 calc R . .
N11 N 0.1508(2) 0.4331(2) 0.2277(2) 0.0338(8) Uani 1 1 d . . .
C11 C 0.1884(3) 0.3655(3) 0.2328(2) 0.0254(8) Uani 1 1 d . . .
C12 C 0.2500 0.2500 0.1299(5) 0.0238(16) Uani 1 4 d S . .
N12 N 0.2500 0.2500 0.0638(4) 0.0426(19) Uani 1 4 d S . .
N13 N 0.2500 0.2500 0.3402(4) 0.045(2) Uani 1 4 d S . .
O13 O 0.2500 0.2500 0.4051(6) 0.117(4) Uani 1 4 d SU . .
O1W O 0.2500 0.7500 0.2500 0.072(5) Uani 0.50 4 d SPU A 1
O2W O 0.2500 0.7500 0.1932(13) 0.057(5) Uani 0.25 2 d SPU B 2
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'
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
N13 Fe1 C12 180.000(1) . . ?
N13 Fe1 C11 95.09(12) . 3 ?
C12 Fe1 C11 84.91(12) . 3 ?
N13 Fe1 C11 95.09(12) . . ?
C12 Fe1 C11 84.91(12) . . ?
C11 Fe1 C11 89.55(2) 3 . ?
N13 Fe1 C11 95.09(12) . 2 ?
C12 Fe1 C11 84.91(12) . 2 ?
C11 Fe1 C11 89.55(2) 3 2 ?
C11 Fe1 C11 169.8(2) . 2 ?
N13 Fe1 C11 95.09(12) . 4 ?
C12 Fe1 C11 84.91(12) . 4 ?
C11 Fe1 C11 169.8(2) 3 4 ?
C11 Fe1 C11 89.55(2) . 4 ?
C11 Fe1 C11 89.55(2) 2 4 ?
O1 Mn1 O1 96.58(17) 7_455 . ?
O1 Mn1 N1 172.38(13) 7_455 . ?
O1 Mn1 N1 91.05(13) . . ?
O1 Mn1 N1 91.05(13) 7_455 7_455 ?
O1 Mn1 N1 172.37(13) . 7_455 ?
N1 Mn1 N1 81.3(2) . 7_455 ?
O1 Mn1 N11 93.92(12) 7_455 7_455 ?
O1 Mn1 N11 89.79(13) . 7_455 ?
N1 Mn1 N11 85.96(14) . 7_455 ?
N1 Mn1 N11 89.81(14) 7_455 7_455 ?
O1 Mn1 N11 89.79(13) 7_455 . ?
O1 Mn1 N11 93.92(12) . . ?
N1 Mn1 N11 89.81(14) . . ?
N1 Mn1 N11 85.96(14) 7_455 . ?
N11 Mn1 N11 174.43(18) 7_455 . ?
C2 O1 Mn1 128.0(2) . . ?
C7 N1 C8 120.3(4) . . ?
C7 N1 Mn1 125.7(3) . . ?
C8 N1 Mn1 113.9(3) . . ?
C6 C1 C2 119.4(4) . . ?
C6 C1 C7 117.3(4) . . ?
C2 C1 C7 123.1(4) . . ?
O1 C2 C3 119.0(4) . . ?
O1 C2 C1 123.3(3) . . ?
C3 C2 C1 117.7(4) . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 H3 119.5 . . ?
C2 C3 H3 119.5 . . ?
C5 C4 C3 121.5(4) . . ?
C5 C4 H4 119.3 . . ?
C3 C4 H4 119.3 . . ?
C6 C5 C4 119.1(4) . . ?
C6 C5 H5 120.5 . . ?
C4 C5 H5 120.5 . . ?
C5 C6 C1 121.3(4) . . ?
C5 C6 H6 119.3 . . ?
C1 C6 H6 119.3 . . ?
N1 C7 C1 124.9(4) . . ?
N1 C7 H7 117.6 . . ?
C1 C7 H7 117.6 . . ?
N1 C8 C8 106.1(3) . 7_455 ?
N1 C8 H8A 110.5 . . ?
C8 C8 H8A 110.5 7_455 . ?
N1 C8 H8B 110.5 . . ?
C8 C8 H8B 110.5 7_455 . ?
H8A C8 H8B 108.7 . . ?
C11 N11 Mn1 161.0(3) . . ?
N11 C11 Fe1 178.7(4) . . ?
N12 C12 Fe1 180.0 . . ?
O13 N13 Fe1 180.000(1) . . ?
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 N13 1.661(7) . ?
Fe1 C12 1.928(8) . ?
Fe1 C11 1.938(4) 3 ?
Fe1 C11 1.938(4) . ?
Fe1 C11 1.938(4) 2 ?
Fe1 C11 1.938(4) 4 ?
Mn1 O1 1.888(3) 7_455 ?
Mn1 O1 1.888(3) . ?
Mn1 N1 1.985(3) . ?
Mn1 N1 1.985(3) 7_455 ?
Mn1 N11 2.305(4) 7_455 ?
Mn1 N11 2.305(4) . ?
O1 C2 1.328(5) . ?
N1 C7 1.287(5) . ?
N1 C8 1.478(5) . ?
C1 C6 1.417(6) . ?
C1 C2 1.418(6) . ?
C1 C7 1.426(6) . ?
C2 C3 1.407(6) . ?
C3 C4 1.383(6) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(7) . ?
C4 H4 0.9500 . ?
C5 C6 1.372(7) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 H7 0.9500 . ?
C8 C8 1.521(9) 7_455 ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
N11 C11 1.145(5) . ?
C12 N12 1.129(11) . ?
N13 O13 1.108(11) . ?
