#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:35:39 +0100 (Fri 25 de Mar de 2016) $
#$Revision: 179926 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/21/7022116.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_7022116
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_moiety         'C38 H32 Cu Fe2 N14 O4'
_chemical_formula_sum            'C38 H32 Cu Fe2 N14 O4'
_chemical_formula_weight         924.02
_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                 113.5410(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.1851(9)
_cell_length_b                   29.1351(8)
_cell_length_c                   6.8304(5)
_cell_measurement_reflns_used    4909
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      27.54
_cell_measurement_theta_min      2.80
_cell_volume                     2040.6(2)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0459
_diffrn_reflns_av_sigmaI/netI    0.0576
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -35
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6227
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.40
_exptl_absorpt_coefficient_mu    1.276
_exptl_absorpt_correction_T_max  0.7666
_exptl_absorpt_correction_T_min  0.7164
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2000'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             942
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.762
_refine_diff_density_min         -1.078
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         2051
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          0.0736
_refine_ls_R_factor_gt           0.0550
_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/[σ²(Fo²)+(0.0690P)²+2.2915P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1260
_refine_ls_wR_factor_ref         0.1318
_reflns_number_gt                1619
_reflns_number_total             2051
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt31757e.txt
_cod_data_source_block           CuFe2
_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               7022116
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
C1 C 0.8718(4) 0.17831(15) 0.7505(7) 0.0334(9) Uani 1 1 d .
H1 H 0.8528 0.1493 0.7869 0.040 Uiso 1 1 calc R
C2 C 0.8318(4) 0.21560(15) 0.8252(7) 0.0332(9) Uani 1 1 d .
H2 H 0.7828 0.2123 0.9069 0.040 Uiso 1 1 calc R
C3 C 0.8651(4) 0.25915(15) 0.7777(7) 0.0343(10) Uani 1 1 d .
H3 H 0.8419 0.2852 0.8331 0.041 Uiso 1 1 calc R
C4 C 0.9308(4) 0.26323(14) 0.6520(7) 0.0321(9) Uani 1 1 d .
H4 H 0.9530 0.2921 0.6193 0.038 Uiso 1 1 calc R
C5 C 0.9659(4) 0.22378(14) 0.5699(7) 0.0321(9) Uani 1 1 d .
C6 C 1.1681(4) 0.12969(14) 0.7502(7) 0.0359(9) Uani 1 1 d U
C7 C 0.9526(4) 0.08227(14) 0.6467(7) 0.0313(8) Uani 1 1 d U
C8 C 0.7979(6) 0.0000 1.1950(9) 0.0294(12) Uani 1 2 d S
H8 H 0.8700 0.0000 1.3247 0.035 Uiso 1 2 calc SR
C9 C 0.6811(4) 0.0000 1.1958(10) 0.0309(13) Uani 1 2 d S
H9 H 0.6722 0.0000 1.3255 0.037 Uiso 1 2 calc SRD
C10 C 0.5680(6) 0.0000 1.0028(9) 0.0301(12) Uani 1 2 d S
C11 C 0.5924(4) 0.0000 0.8133(10) 0.0310(12) Uani 1 2 d S
H11 H 0.5217 0.0000 0.6819 0.037 Uiso 1 2 calc SR
C12 C 0.7114(6) 0.0000 0.8162(10) 0.0313(13) Uani 1 2 d S
H12 H 0.7227 0.0000 0.6885 0.038 Uiso 1 2 calc SR
Cu1 Cu 1.0000 0.0000 1.0000 0.0228(3) Uani 1 4 d SU
Fe1 Fe 1.0000 0.12983(3) 0.5000 0.0226(2) Uani 1 2 d SU
N1 N 0.9385(3) 0.18185(12) 0.6250(5) 0.0311(8) Uani 1 1 d .
N2 N 1.2644(4) 0.13139(13) 0.8962(6) 0.0362(9) Uani 1 1 d .
N3 N 0.9356(3) 0.05319(12) 0.7428(6) 0.0309(7) Uani 1 1 d U
N4 N 0.8179(5) 0.0000 1.0067(8) 0.0288(10) Uani 1 2 d S
O1WA O 0.4692(9) 0.1284(3) 0.8018(18) 0.039(3) Uani 0.303(9) 1 d P
H1A H 0.4536 0.1007 0.7603 0.047 Uiso 0.303(9) 1 d PR
H1B H 0.4774 0.1304 0.9306 0.047 Uiso 0.303(9) 1 d PR
O1WB O 0.5000 0.1247(2) 0.5000 0.0338(17) Uani 0.760(13) 2 d SP
H1C H 0.4535 0.1111 0.3845 0.041 Uiso 0.380(6) 1 d PR
H1D H 0.5678 0.1136 0.5982 0.041 Uiso 0.380(6) 1 d PR
O1WC O 0.6478(9) 0.0901(3) 0.4543(16) 0.037(3) Uani 0.317(8) 1 d P
H1E H 0.6152 0.0716 0.3499 0.044 Uiso 0.317(8) 1 d PR
H1F H 0.6969 0.1092 0.4281 0.044 Uiso 0.317(8) 1 d PR
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'
Cu Cu 0.3201 1.2651 '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'
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 C2 122.1(4) . .
N1 C1 H1 119.0 . .
C2 C1 H1 119.0 . .
C1 C2 C3 118.9(4) . .
C1 C2 H2 120.6 . .
C3 C2 H2 120.6 . .
C4 C3 C2 119.7(4) . .
C4 C3 H3 120.2 . .
C2 C3 H3 120.2 . .
C3 C4 C5 119.8(4) . .
C3 C4 H4 120.1 . .
C5 C4 H4 120.1 . .
N1 C5 C4 119.9(4) . .
N1 C5 C5 115.1(2) . 2_756
C4 C5 C5 124.9(2) . 2_756
N2 C6 Fe1 177.3(4) . .
N3 C7 Fe1 174.0(4) . .
C9 C8 N4 122.3(5) . .
C9 C8 H8 118.9 . .
N4 C8 H8 118.9 . .
C8 C9 C10 121.2(5) . .
C8 C9 H9 119.4 . .
C10 C9 H9 119.4 . .
C9 C10 C11 114.9(4) . .
C9 C10 C10 122.7(6) . 5_657
C11 C10 C10 122.3(6) . 5_657
C12 C11 C10 122.9(6) . .
C12 C11 H11 118.6 . .
C10 C11 H11 118.6 . .
C11 C12 N4 120.2(6) . .
C11 C12 H12 119.9 . .
N4 C12 H12 119.9 . .
N4 Cu1 N4 180.000(1) . 5_757
N4 Cu1 N3 90.38(13) . 6
N4 Cu1 N3 89.62(13) 5_757 6
N4 Cu1 N3 89.62(13) . 2_757
N4 Cu1 N3 90.38(13) 5_757 2_757
N3 Cu1 N3 180.00(13) 6 2_757
N4 Cu1 N3 90.38(13) . .
N4 Cu1 N3 89.62(13) 5_757 .
N3 Cu1 N3 87.78(18) 6 .
N3 Cu1 N3 92.22(18) 2_757 .
N4 Cu1 N3 89.62(13) . 5_757
N4 Cu1 N3 90.38(13) 5_757 5_757
N3 Cu1 N3 92.22(18) 6 5_757
N3 Cu1 N3 87.78(18) 2_757 5_757
N3 Cu1 N3 180.00(13) . 5_757
C7 Fe1 C7 86.7(2) 2_756 .
C7 Fe1 C6 84.96(19) 2_756 2_756
C7 Fe1 C6 94.87(18) . 2_756
C7 Fe1 C6 94.87(18) 2_756 .
C7 Fe1 C6 84.96(19) . .
C6 Fe1 C6 179.8(2) 2_756 .
C7 Fe1 N1 174.29(16) 2_756 .
C7 Fe1 N1 96.40(16) . .
C6 Fe1 N1 89.99(17) 2_756 .
C6 Fe1 N1 90.19(16) . .
C7 Fe1 N1 96.40(16) 2_756 2_756
C7 Fe1 N1 174.29(16) . 2_756
C6 Fe1 N1 90.19(16) 2_756 2_756
C6 Fe1 N1 89.99(17) . 2_756
N1 Fe1 N1 80.9(2) . 2_756
C1 N1 C5 119.5(4) . .
C1 N1 Fe1 126.1(3) . .
C5 N1 Fe1 114.4(3) . .
C7 N3 Cu1 153.9(3) . .
C12 N4 C8 118.6(5) . .
C12 N4 Cu1 118.2(4) . .
C8 N4 Cu1 123.2(4) . .
H1A O1WA H1B 109.5 . .
H1C O1WB H1D 125.3 . .
H1E O1WC H1F 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.346(6) .
C1 C2 1.351(6) .
C1 H1 0.9300 .
C2 C3 1.397(6) .
C2 H2 0.9300 .
C3 C4 1.339(6) .
C3 H3 0.9300 .
C4 C5 1.402(6) .
C4 H4 0.9300 .
C5 N1 1.349(5) .
C5 C5 1.439(8) 2_756
C6 N2 1.140(6) .
C6 Fe1 1.972(4) .
C7 N3 1.133(5) .
C7 Fe1 1.905(4) .
C8 C9 1.309(7) .
C8 N4 1.391(7) .
C8 H8 0.9300 .
C9 C10 1.416(8) .
C9 H9 0.9300 .
C10 C11 1.426(8) .
C10 C10 1.507(12) 5_657
C11 C12 1.323(7) .
C11 H11 0.9300 .
C12 N4 1.369(8) .
C12 H12 0.9300 .
Cu1 N4 2.055(5) .
Cu1 N4 2.055(5) 5_757
Cu1 N3 2.235(3) 6
Cu1 N3 2.235(3) 2_757
Cu1 N3 2.235(3) .
Cu1 N3 2.235(3) 5_757
Fe1 C7 1.905(4) 2_756
Fe1 C6 1.972(4) 2_756
Fe1 N1 1.992(4) .
Fe1 N1 1.992(4) 2_756
O1WA H1A 0.8500 .
O1WA H1B 0.8500 .
O1WB H1C 0.8500 .
O1WB H1D 0.8501 .
O1WC H1E 0.8500 .
O1WC H1F 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
N1 C1 C2 C3 -2.6(7) . .
C1 C2 C3 C4 2.9(6) . .
C2 C3 C4 C5 -0.3(7) . .
C3 C4 C5 N1 -2.8(7) . .
C3 C4 C5 C5 178.7(5) . 2_756
N4 C8 C9 C10 0.000(3) . .
C8 C9 C10 C11 0.000(3) . .
C8 C9 C10 C10 180.000(3) . 5_657
C9 C10 C11 C12 0.000(3) . .
C10 C10 C11 C12 180.000(2) 5_657 .
C10 C11 C12 N4 0.000(2) . .
N3 C7 Fe1 C7 70(4) . 2_756
N3 C7 Fe1 C6 154(4) . 2_756
N3 C7 Fe1 C6 -25(4) . .
N3 C7 Fe1 N1 -115(4) . .
N3 C7 Fe1 N1 -53(5) . 2_756
N2 C6 Fe1 C7 155(9) . 2_756
N2 C6 Fe1 C7 -119(9) . .
N2 C6 Fe1 C6 -162(21) . 2_756
N2 C6 Fe1 N1 -22(9) . .
N2 C6 Fe1 N1 59(9) . 2_756
C2 C1 N1 C5 -0.4(6) . .
C2 C1 N1 Fe1 -178.7(3) . .
C4 C5 N1 C1 3.2(6) . .
C5 C5 N1 C1 -178.2(5) 2_756 .
C4 C5 N1 Fe1 -178.3(3) . .
C5 C5 N1 Fe1 0.3(6) 2_756 .
C7 Fe1 N1 C1 115.8(16) 2_756 .
C7 Fe1 N1 C1 -6.8(4) . .
C6 Fe1 N1 C1 88.1(4) 2_756 .
C6 Fe1 N1 C1 -91.8(4) . .
N1 Fe1 N1 C1 178.3(4) 2_756 .
C7 Fe1 N1 C5 -62.6(17) 2_756 .
C7 Fe1 N1 C5 174.8(3) . .
C6 Fe1 N1 C5 -90.3(3) 2_756 .
C6 Fe1 N1 C5 89.9(3) . .
N1 Fe1 N1 C5 -0.1(2) 2_756 .
Fe1 C7 N3 Cu1 10(4) . .
N4 Cu1 N3 C7 156.4(8) . .
N4 Cu1 N3 C7 -23.6(8) 5_757 .
N3 Cu1 N3 C7 -113.3(7) 6 .
N3 Cu1 N3 C7 66.7(7) 2_757 .
N3 Cu1 N3 C7 -113(100) 5_757 .
C11 C12 N4 C8 0.000(2) . .
C11 C12 N4 Cu1 180.000(2) . .
C9 C8 N4 C12 0.000(3) . .
C9 C8 N4 Cu1 180.000(3) . .
N4 Cu1 N4 C12 180(17) 5_757 .
N3 Cu1 N4 C12 -43.89(9) 6 .
N3 Cu1 N4 C12 136.11(9) 2_757 .
N3 Cu1 N4 C12 43.89(9) . .
N3 Cu1 N4 C12 -136.11(9) 5_757 .
N4 Cu1 N4 C8 0(17) 5_757 .
N3 Cu1 N4 C8 136.11(9) 6 .
N3 Cu1 N4 C8 -43.89(9) 2_757 .
N3 Cu1 N4 C8 -136.11(9) . .
N3 Cu1 N4 C8 43.89(9) 5_757 .
