#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:35:39 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179926 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/21/7022115.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_7022115
loop_
_publ_author_name
'Song, Xiao-Jiao'
'Muddassir, Mohd'
'Chen, Ying'
'Wang, Hui-Sheng'
'Song, You'
'You, Xiao-Zeng'
_publ_section_title
;
 Magnetic properties of two 2D complexes based on 1D chain containing
 [Fe(bpy)(CN)4]- unit.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1116
_journal_page_last               1121
_journal_paper_doi               10.1039/c2dt31757e
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C38 H32 Fe2 Mn N14 O4'
_chemical_formula_weight         915.42
_chemical_name_systematic
;
?
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 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                 114.655(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.587(2)
_cell_length_b                   28.862(6)
_cell_length_c                   6.7100(12)
_cell_measurement_reflns_used    3204
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.21
_cell_measurement_theta_min      2.82
_cell_volume                     2039.4(7)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker Smart Aepex CCD'
_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     0.71073
_diffrn_reflns_av_R_equivalents  0.0825
_diffrn_reflns_av_sigmaI/netI    0.0636
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            5508
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.06
_exptl_absorpt_coefficient_mu    1.065
_exptl_absorpt_correction_T_max  0.7994
_exptl_absorpt_correction_T_min  0.7547
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            nigger-brown
_exptl_crystal_density_diffrn    1.491
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             934
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.453
_refine_diff_density_min         -0.369
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     160
_refine_ls_number_reflns         2043
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0413
_refine_ls_R_factor_gt           0.0377
_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)+(0.0528P)²+0.9926P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1039
_refine_ls_wR_factor_ref         0.1060
_reflns_number_gt                1821
_reflns_number_total             2043
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31757e.txt
_cod_data_source_block           MnFe2
_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      C2/m
_cod_database_code               7022115
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, -y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z'
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
C1 C 1.1636(3) 0.86890(8) 0.7524(5) 0.0417(6) Uani 1 1 d . . .
C2 C 1.0473(2) 0.91693(8) 0.3569(4) 0.0327(5) Uani 1 1 d . . .
C3 C 1.0338(2) 0.77415(8) 0.4292(4) 0.0384(5) Uani 1 1 d . . .
C4 C 1.0693(3) 0.73453(9) 0.3532(5) 0.0496(7) Uani 1 1 d . . .
H3 H 1.0491 0.7054 0.3886 0.060 Uiso 1 1 calc R . .
C5 C 1.1352(3) 0.73889(10) 0.2240(5) 0.0553(7) Uani 1 1 d . . .
H4 H 1.1595 0.7127 0.1700 0.066 Uiso 1 1 calc R . .
C6 C 1.1642(3) 0.78216(10) 0.1766(5) 0.0521(7) Uani 1 1 d . . .
H5 H 1.2105 0.7858 0.0930 0.063 Uiso 1 1 calc R . .
C7 C 1.1248(3) 0.82007(9) 0.2527(4) 0.0442(6) Uani 1 1 d . . .
H6 H 1.1437 0.8494 0.2173 0.053 Uiso 1 1 calc R . .
C8 C 0.7048(4) 0.98426(19) -0.1694(8) 0.0502(17) Uani 0.50 1 d P . .
H8 H 0.7165 0.9753 -0.2974 0.060 Uiso 0.50 1 d PR . .
C9 C 0.5841(4) 0.9836(2) -0.1793(9) 0.0533(18) Uani 0.50 1 d P . .
H9 H 0.5277 0.9783 -0.3301 0.064 Uiso 0.50 1 d PR . .
C10 C 0.5650(3) 1.0000 0.0040(6) 0.0445(9) Uani 1 2 d S . .
C11 C 0.6712(4) 1.0000 0.1896(7) 0.0567(11) Uani 1 2 d S . .
H11 H 0.6653 1.0000 0.3237 0.068 Uiso 1 2 calc SR . .
C12 C 0.7890(3) 1.0000 0.1858(6) 0.0522(10) Uani 1 2 d S . .
H12 H 0.8599 1.0000 0.3194 0.063 Uiso 1 2 calc SR . .
Fe1 Fe 1.0000 0.868420(14) 0.5000 0.03048(18) Uani 1 2 d S . .
Mn1 Mn 1.0000 1.0000 0.0000 0.02496(19) Uani 1 4 d S . .
N1 N 1.2582(3) 0.86773(9) 0.9006(5) 0.0674(8) Uani 1 1 d . . .
N2 N 1.0657(2) 0.94600(7) 0.2598(3) 0.0394(5) Uani 1 1 d . . .
N3 N 1.05986(19) 0.81647(6) 0.3762(3) 0.0357(4) Uani 1 1 d . . .
N4 N 0.8074(3) 1.0000 0.0085(5) 0.0409(7) Uani 1 2 d S . .
O1 O 0.0568(10) 0.6371(2) 0.6288(12) 0.142(3) Uani 0.50 1 d P . 1
H1B H 0.1191 0.6185 0.6837 0.213 Uiso 0.50 1 d PRD . 1
H1A H 0.0258 0.6164 0.6821 0.213 Uiso 0.50 1 d PRD . 1
O1A O -0.0240(9) 0.6165(4) 0.770(2) 0.207(5) Uani 0.50 1 d P A 2
H1C H -0.0877 0.6175 0.8014 0.310 Uiso 0.50 1 d PR A 2
H1D H 0.0550 0.6180 0.8515 0.310 Uiso 0.50 1 d PR A 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'
Fe Fe 0.3463 0.8444 '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'
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'
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
N1 C1 Fe1 177.8(2) . .
N2 C2 Fe1 174.5(2) . .
N3 C3 C4 121.4(2) . .
N3 C3 C3 114.40(12) . 2_756
C4 C3 C3 124.22(15) . 2_756
C5 C4 C3 119.0(3) . .
C5 C4 H3 120.5 . .
C3 C4 H3 120.5 . .
C6 C5 C4 119.0(2) . .
C6 C5 H4 120.5 . .
C4 C5 H4 120.5 . .
C7 C6 C5 119.6(2) . .
C7 C6 H5 120.2 . .
C5 C6 H5 120.2 . .
N3 C7 C6 122.2(2) . .
N3 C7 H6 118.9 . .
C6 C7 H6 118.9 . .
C8 C8 N4 70.6(2) 6_575 .
C8 C8 C9 90.8(3) 6_575 .
N4 C8 C9 123.1(4) . .
C8 C8 C9 55.9(3) 6_575 6_575
N4 C8 C9 105.2(4) . 6_575
C9 C8 C9 35.0(4) . 6_575
C8 C8 H8 105.6 6_575 .
N4 C8 H8 118.4 . .
C9 C8 H8 118.4 . .
C9 C8 H8 123.2 6_575 .
C9 C9 C8 89.2(3) 6_575 .
C9 C9 C10 70.5(2) 6_575 .
C8 C9 C10 118.5(4) . .
C9 C9 C8 55.9(3) 6_575 6_575
C8 C9 C8 33.3(4) . 6_575
C10 C9 C8 102.2(4) . 6_575
C9 C9 H9 99.0 6_575 .
C8 C9 H9 106.7 . .
C10 C9 H9 132.9 . .
C8 C9 H9 108.9 6_575 .
C11 C10 C9 113.1(3) . .
C11 C10 C9 113.1(3) . 6_575
C9 C10 C9 39.1(5) . 6_575
C11 C10 C10 124.0(4) . 5_675
C9 C10 C10 119.5(4) . 5_675
C9 C10 C10 119.5(4) 6_575 5_675
C10 C11 C12 121.2(3) . .
C10 C11 H11 119.4 . .
C12 C11 H11 119.4 . .
N4 C12 C11 124.2(4) . .
N4 C12 H12 117.9 . .
C11 C12 H12 117.9 . .
C2 Fe1 C2 85.29(13) . 2_756
C2 Fe1 C1 93.04(10) . .
C2 Fe1 C1 86.36(10) 2_756 .
C2 Fe1 C1 86.36(10) . 2_756
C2 Fe1 C1 93.04(10) 2_756 2_756
C1 Fe1 C1 179.19(14) . 2_756
C2 Fe1 N3 175.14(9) . 2_756
C2 Fe1 N3 96.92(9) 2_756 2_756
C1 Fe1 N3 91.42(10) . 2_756
C1 Fe1 N3 89.20(10) 2_756 2_756
C2 Fe1 N3 96.92(9) . .
C2 Fe1 N3 175.14(9) 2_756 .
C1 Fe1 N3 89.20(10) . .
C1 Fe1 N3 91.42(10) 2_756 .
N3 Fe1 N3 81.21(11) 2_756 .
N2 Mn1 N2 180.00(7) 2_755 6_575
N2 Mn1 N2 90.96(11) 2_755 .
N2 Mn1 N2 89.04(11) 6_575 .
N2 Mn1 N2 89.04(11) 2_755 5_775
N2 Mn1 N2 90.96(11) 6_575 5_775
N2 Mn1 N2 180.00(7) . 5_775
N2 Mn1 N4 90.06(7) 2_755 .
N2 Mn1 N4 89.94(7) 6_575 .
N2 Mn1 N4 89.94(7) . .
N2 Mn1 N4 90.06(7) 5_775 .
N2 Mn1 N4 89.94(7) 2_755 5_775
N2 Mn1 N4 90.06(7) 6_575 5_775
N2 Mn1 N4 90.06(7) . 5_775
N2 Mn1 N4 89.94(7) 5_775 5_775
N4 Mn1 N4 180.00(15) . 5_775
C2 N2 Mn1 152.05(19) . .
C7 N3 C3 118.8(2) . .
C7 N3 Fe1 126.14(17) . .
C3 N3 Fe1 114.99(15) . .
C12 N4 C8 112.8(3) . .
C12 N4 C8 112.8(3) . 6_575
C8 N4 C8 38.9(5) . 6_575
C12 N4 Mn1 124.6(2) . .
C8 N4 Mn1 119.2(2) . .
C8 N4 Mn1 119.2(2) 6_575 .
O1 O1 H1B 127.2 2_556 .
O1 O1 H1A 98.3 2_556 .
H1B O1 H1A 78.7 . .
H1A O1A H1C 160.1 . .
H1A O1A H1D 69.1 . .
H1C O1A H1D 130.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.133(4) .
C1 Fe1 1.945(3) .
C2 N2 1.135(3) .
C2 Fe1 1.903(2) .
C3 N3 1.341(3) .
C3 C4 1.383(3) .
C3 C3 1.462(5) 2_756
C4 C5 1.379(4) .
C4 H3 0.9300 .
C5 C6 1.365(4) .
C5 H4 0.9300 .
C6 C7 1.364(3) .
C6 H5 0.9300 .
C7 N3 1.335(3) .
C7 H6 0.9300 .
C8 C8 0.908(11) 6_575
C8 N4 1.364(6) .
C8 C9 1.371(7) .
C8 C9 1.656(7) 6_575
C8 H8 0.9600 .
C9 C9 0.949(12) 6_575
C9 C10 1.419(6) .
C9 C8 1.656(7) 6_575
C9 H9 0.9601 .
C10 C11 1.337(6) .
C10 C9 1.419(6) 6_575
C10 C10 1.485(6) 5_675
C11 C12 1.376(5) .
C11 H11 0.9300 .
C12 N4 1.294(4) .
C12 H12 0.9300 .
Fe1 C2 1.903(2) 2_756
Fe1 C1 1.945(3) 2_756
Fe1 N3 1.9747(19) 2_756
Fe1 N3 1.9747(19) .
Mn1 N2 2.223(2) 2_755
Mn1 N2 2.223(2) 6_575
Mn1 N2 2.223(2) .
Mn1 N2 2.223(2) 5_775
Mn1 N4 2.256(3) .
Mn1 N4 2.256(3) 5_775
N4 C8 1.364(6) 6_575
O1 O1 1.680(16) 2_556
O1 H1B 0.8500 .
O1 H1A 0.8500 .
O1A H1A 0.9800 .
O1A H1C 0.8499 .
O1A H1D 0.8500 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N3 C3 C4 C5 1.3(4) . .
C3 C3 C4 C5 -178.6(3) 2_756 .
C3 C4 C5 C6 0.5(4) . .
C4 C5 C6 C7 -1.7(4) . .
C5 C6 C7 N3 1.1(4) . .
C8 C8 C9 C9 0.0 6_575 6_575
N4 C8 C9 C9 67.2(5) . 6_575
C8 C8 C9 C10 -67.1(4) 6_575 .
N4 C8 C9 C10 0.0(8) . .
C9 C8 C9 C10 -67.1(4) 6_575 .
N4 C8 C9 C8 67.2(5) . 6_575
C9 C8 C9 C8 0.0 6_575 6_575
C9 C9 C10 C11 -98.68(17) 6_575 .
C8 C9 C10 C11 -20.8(6) . .
C8 C9 C10 C11 -52.0(4) 6_575 .
C8 C9 C10 C9 77.8(5) . 6_575
C8 C9 C10 C9 46.7(4) 6_575 6_575
C9 C9 C10 C10 101.6(3) 6_575 5_675
C8 C9 C10 C10 179.4(4) . 5_675
C8 C9 C10 C10 148.3(3) 6_575 5_675
C9 C10 C11 C12 21.3(3) . .
C9 C10 C11 C12 -21.3(3) 6_575 .
C10 C10 C11 C12 180.0 5_675 .
C10 C11 C12 N4 0.0 . .
N2 C2 Fe1 C2 -84(2) . 2_756
N2 C2 Fe1 C1 -170(2) . .
N2 C2 Fe1 C1 10(2) . 2_756
N2 C2 Fe1 N3 33(3) . 2_756
N2 C2 Fe1 N3 100(2) . .
N1 C1 Fe1 C2 -154(7) . .
N1 C1 Fe1 C2 121(7) . 2_756
N1 C1 Fe1 C1 164(7) . 2_756
N1 C1 Fe1 N3 24(7) . 2_756
N1 C1 Fe1 N3 -57(7) . .
Fe1 C2 N2 Mn1 9(2) . .
N2 Mn1 N2 C2 -69.0(4) 2_755 .
N2 Mn1 N2 C2 111.0(4) 6_575 .
N2 Mn1 N2 C2 112(53) 5_775 .
N4 Mn1 N2 C2 21.1(4) . .
N4 Mn1 N2 C2 -158.9(4) 5_775 .
C6 C7 N3 C3 0.7(4) . .
C6 C7 N3 Fe1 179.0(2) . .
C4 C3 N3 C7 -1.9(4) . .
C3 C3 N3 C7 178.0(3) 2_756 .
C4 C3 N3 Fe1 179.6(2) . .
C3 C3 N3 Fe1 -0.4(3) 2_756 .
C2 Fe1 N3 C7 6.4(2) . .
C2 Fe1 N3 C7 -110.4(9) 2_756 .
C1 Fe1 N3 C7 -86.6(2) . .
C1 Fe1 N3 C7 92.9(2) 2_756 .
N3 Fe1 N3 C7 -178.1(3) 2_756 .
C2 Fe1 N3 C3 -175.32(18) . .
C2 Fe1 N3 C3 67.8(10) 2_756 .
C1 Fe1 N3 C3 91.71(19) . .
C1 Fe1 N3 C3 -88.82(19) 2_756 .
N3 Fe1 N3 C3 0.15(13) 2_756 .
C11 C12 N4 C8 -21.2(3) . .
C11 C12 N4 C8 21.2(3) . 6_575
C11 C12 N4 Mn1 180.0 . .
C8 C8 N4 C12 98.52(16) 6_575 .
C9 C8 N4 C12 20.7(6) . .
C9 C8 N4 C12 53.9(4) 6_575 .
C9 C8 N4 C8 -77.8(5) . 6_575
C9 C8 N4 C8 -44.6(3) 6_575 6_575
C8 C8 N4 Mn1 -101.40(18) 6_575 .
C9 C8 N4 Mn1 -179.2(4) . .
C9 C8 N4 Mn1 -146.0(2) 6_575 .
N2 Mn1 N4 C12 135.48(5) 2_755 .
N2 Mn1 N4 C12 -44.52(5) 6_575 .
N2 Mn1 N4 C12 44.52(5) . .
N2 Mn1 N4 C12 -135.48(5) 5_775 .
N4 Mn1 N4 C12 180.0 5_775 .
N2 Mn1 N4 C8 -22.1(3) 2_755 .
N2 Mn1 N4 C8 157.9(3) 6_575 .
N2 Mn1 N4 C8 -113.0(3) . .
N2 Mn1 N4 C8 67.0(3) 5_775 .
N4 Mn1 N4 C8 22.4(3) 5_775 .
N2 Mn1 N4 C8 -67.0(3) 2_755 6_575
N2 Mn1 N4 C8 113.0(3) 6_575 6_575
N2 Mn1 N4 C8 -157.9(3) . 6_575
N2 Mn1 N4 C8 22.1(3) 5_775 6_575
N4 Mn1 N4 C8 -22.4(3) 5_775 6_575
