#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/59/7215911.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_7215911
loop_
_publ_author_name
'Li, Jin-Yan'
'Ni, Zhao-Ping'
'Yan, Zheng'
'Zhang, Ze-Min'
'Chen, Yan-Cong'
'Liu, Wei'
'Tong, Ming-Liang'
_publ_section_title
;
 Cyanide-bridged bimetallic 3D Hoffman-like coordination polymers with
 tunable magnetic behaviour
;
_journal_issue                   28
_journal_name_full               CrystEngComm
_journal_page_first              6444
_journal_paper_doi               10.1039/c4ce00342j
_journal_volume                  16
_journal_year                    2014
_chemical_formula_sum            'C22.5 H30.5 Ag2 Fe N8.5 O3'
_chemical_formula_weight         739.64
_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                 111.728(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.2400(7)
_cell_length_b                   13.6625(5)
_cell_length_c                   14.8867(7)
_cell_measurement_temperature    150(2)
_cell_volume                     3068.4(2)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 16.0855
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Xcalibur, Sapphire3, Gemini ultra'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'Enhance Ultra (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0305
_diffrn_reflns_av_sigmaI/netI    0.0381
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4984
_diffrn_reflns_theta_full        61.00
_diffrn_reflns_theta_max         61.00
_diffrn_reflns_theta_min         4.37
_exptl_absorpt_coefficient_mu    14.187
_exptl_absorpt_correction_T_max  0.1256
_exptl_absorpt_correction_T_min  0.0660
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.601
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1476
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.25
_platon_squeeze_details
;

;
_refine_diff_density_max         1.420
_refine_diff_density_min         -1.378
_refine_diff_density_rms         0.111
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     198
_refine_ls_number_reflns         2307
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.125
_refine_ls_R_factor_all          0.0484
_refine_ls_R_factor_gt           0.0448
_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)+(0.0532P)²+21.6292P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1139
_refine_ls_wR_factor_ref         0.1162
_reflns_number_gt                2099
_reflns_number_total             2307
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ce00342j2.cif
_cod_data_source_block           1-150K
_cod_depositor_comments
'Adding full bibliography for 7215911--7215916.cif.'
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C22.50 H30.50 Ag2 Fe N8.50 O3'
_cod_database_code               7215911
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
Ag1 Ag 0.77183(3) 0.53318(4) 0.28586(3) 0.0489(2) Uani 1 1 d . . .
Fe1 Fe 0.7500 0.2500 0.5000 0.0204(3) Uani 1 2 d S . .
N1 N 0.7597(3) 0.3642(3) 0.4282(3) 0.0287(10) Uani 1 1 d . . .
N2 N 0.7725(3) 0.6718(3) 0.1144(3) 0.0289(10) Uani 1 1 d . . .
N3 N 0.6198(3) 0.2746(3) 0.4624(3) 0.0267(10) Uani 1 1 d . . .
N4 N 0.3058(3) 0.2840(5) 0.4523(5) 0.066(2) Uani 1 1 d D . .
C1 C 0.7658(4) 0.4280(5) 0.3820(4) 0.0388(14) Uani 1 1 d . . .
C2 C 0.7793(4) 0.6242(5) 0.1805(4) 0.0406(15) Uani 1 1 d . . .
C3 C 0.5567(7) 0.2094(9) 0.4267(8) 0.029(3) Uani 0.469(8) 1 d P A 1
H3A H 0.5749 0.1452 0.4179 0.034 Uiso 0.469(8) 1 calc PR A 1
C4 C 0.4665(7) 0.2239(10) 0.4005(9) 0.033(3) Uani 0.469(8) 1 d P A 1
H4A H 0.4260 0.1720 0.3732 0.040 Uiso 0.469(8) 1 calc PR A 1
C5 C 0.5884(8) 0.3678(9) 0.4743(10) 0.038(3) Uani 0.469(8) 1 d P A 1
H5A H 0.6302 0.4188 0.5007 0.046 Uiso 0.469(8) 1 calc PR A 1
C6 C 0.4982(8) 0.3888(10) 0.4488(12) 0.046(4) Uani 0.469(8) 1 d P A 1
H6A H 0.4782 0.4529 0.4547 0.056 Uiso 0.469(8) 1 calc PR A 1
C3' C 0.5855(7) 0.2661(9) 0.5302(8) 0.039(3) Uani 0.531(8) 1 d P A 2
H3B H 0.6229 0.2487 0.5941 0.047 Uiso 0.531(8) 1 calc PR A 2
C4' C 0.4962(8) 0.2820(10) 0.5097(9) 0.046(3) Uani 0.531(8) 1 d P A 2
H4B H 0.4731 0.2746 0.5593 0.055 Uiso 0.531(8) 1 calc PR A 2
C5' C 0.5677(7) 0.2870(9) 0.3700(9) 0.040(3) Uani 0.531(8) 1 d P A 2
H5B H 0.5928 0.2848 0.3216 0.048 Uiso 0.531(8) 1 calc PR A 2
C6' C 0.4771(7) 0.3032(10) 0.3433(8) 0.042(3) Uani 0.531(8) 1 d P A 2
H6B H 0.4410 0.3100 0.2768 0.050 Uiso 0.531(8) 1 calc PR A 2
C7 C 0.4380(4) 0.3097(5) 0.4138(4) 0.0411(15) Uani 1 1 d . . .
C8 C 0.3411(4) 0.3311(6) 0.3885(5) 0.0467(17) Uani 1 1 d . A .
H8A H 0.3328 0.4027 0.3909 0.056 Uiso 1 1 calc R . .
H8B H 0.3077 0.3090 0.3215 0.056 Uiso 1 1 calc R . .
C9 C 0.2970(7) 0.1851(9) 0.4609(9) 0.041(4) Uani 0.508(13) 1 d PD . 1
H9A H 0.3544 0.1534 0.4705 0.050 Uiso 0.508(13) 1 calc PR . 1
H9B H 0.2528 0.1600 0.3996 0.050 Uiso 0.508(13) 1 calc PR . 1
C10 C 0.2313(8) 0.3440(10) 0.4573(10) 0.043(4) Uani 0.508(13) 1 d PD . 1
H10A H 0.1800 0.3376 0.3955 0.052 Uiso 0.508(13) 1 calc PR . 1
H10B H 0.2493 0.4137 0.4651 0.052 Uiso 0.508(13) 1 calc PR . 1
C9' C 0.3353(7) 0.2950(12) 0.5480(8) 0.047(4) Uani 0.492(13) 1 d PD . 2
H9C H 0.3223 0.3625 0.5631 0.057 Uiso 0.492(13) 1 calc PR . 2
H9D H 0.4005 0.2864 0.5748 0.057 Uiso 0.492(13) 1 calc PR . 2
C10' C 0.2063(7) 0.2775(14) 0.4034(10) 0.052(5) Uani 0.492(13) 1 d PD . 2
H10C H 0.1912 0.2577 0.3352 0.062 Uiso 0.492(13) 1 calc PR . 2
H10D H 0.1804 0.3431 0.4035 0.062 Uiso 0.492(13) 1 calc PR . 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag 0.1306 4.2820 '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
C2 Ag1 C1 173.2(3) . .
N2 Fe1 N2 180.000(1) 4_645 6_566
N2 Fe1 N1 90.77(19) 4_645 7_656
N2 Fe1 N1 89.23(19) 6_566 7_656
N2 Fe1 N1 89.23(19) 4_645 .
N2 Fe1 N1 90.77(19) 6_566 .
N1 Fe1 N1 180.000(1) 7_656 .
N2 Fe1 N3 89.38(18) 4_645 7_656
N2 Fe1 N3 90.62(18) 6_566 7_656
N1 Fe1 N3 90.19(18) 7_656 7_656
N1 Fe1 N3 89.81(18) . 7_656
N2 Fe1 N3 90.62(18) 4_645 .
N2 Fe1 N3 89.38(18) 6_566 .
N1 Fe1 N3 89.81(18) 7_656 .
N1 Fe1 N3 90.19(18) . .
N3 Fe1 N3 180.0(3) 7_656 .
C1 N1 Fe1 176.0(5) . .
C2 N2 Fe1 175.0(5) . 4_655
C3 N3 C3' 76.3(7) . .
C3 N3 C5' 64.3(8) . .
C3' N3 C5' 120.7(8) . .
C3 N3 C5 113.6(8) . .
C3' N3 C5 73.1(8) . .
C5' N3 C5 83.8(8) . .
C3 N3 Fe1 125.8(6) . .
C3' N3 Fe1 118.0(5) . .
C5' N3 Fe1 120.8(6) . .
C5 N3 Fe1 120.7(6) . .
C9' N4 C9 91.2(9) . .
C9' N4 C8 125.8(8) . .
C9 N4 C8 125.9(8) . .
C9' N4 C10 82.1(9) . .
C9 N4 C10 115.1(8) . .
C8 N4 C10 108.6(7) . .
C9' N4 C10' 114.8(9) . .
C9 N4 C10' 81.8(9) . .
C8 N4 C10' 109.1(7) . .
C10 N4 C10' 46.4(8) . .
N1 C1 Ag1 173.8(5) . .
N2 C2 Ag1 171.2(5) . .
N3 C3 C4 127.2(11) . .
N3 C3 H3A 116.4 . .
C4 C3 H3A 116.4 . .
C7 C4 C3 119.0(11) . .
C7 C4 H4A 120.5 . .
C3 C4 H4A 120.5 . .
C6 C5 N3 122.9(11) . .
C6 C5 H5A 118.6 . .
N3 C5 H5A 118.6 . .
C5 C6 C7 117.0(11) . .
C5 C6 H6A 121.5 . .
C7 C6 H6A 121.5 . .
N3 C3' C4' 121.3(10) . .
N3 C3' H3B 119.3 . .
C4' C3' H3B 119.3 . .
C3' C4' C7 120.6(11) . .
C3' C4' H4B 119.7 . .
C7 C4' H4B 119.7 . .
N3 C5' C6' 121.1(10) . .
N3 C5' H5B 119.5 . .
C6' C5' H5B 119.5 . .
C5' C6' C7 121.0(10) . .
C5' C6' H6B 119.5 . .
C7 C6' H6B 119.5 . .
C4 C7 C6' 63.2(8) . .
C4 C7 C6 120.3(8) . .
C6' C7 C6 83.3(9) . .
C4 C7 C4' 76.9(8) . .
C6' C7 C4' 114.0(8) . .
C6 C7 C4' 74.1(9) . .
C4 C7 C8 122.3(8) . .
C6' C7 C8 122.8(6) . .
C6 C7 C8 117.3(7) . .
C4' C7 C8 122.7(7) . .
N4 C8 C7 112.7(5) . .
N4 C8 H8A 109.1 . .
C7 C8 H8A 109.1 . .
N4 C8 H8B 109.1 . .
C7 C8 H8B 109.1 . .
H8A C8 H8B 107.8 . .
N4 C9 C10 114.3(9) . 7_556
N4 C9 H9A 108.7 . .
C10 C9 H9A 108.7 7_556 .
N4 C9 H9B 108.7 . .
C10 C9 H9B 108.7 7_556 .
H9A C9 H9B 107.6 . .
N4 C10 C9 113.1(9) . 7_556
N4 C10 H10A 109.0 . .
C9 C10 H10A 109.0 7_556 .
N4 C10 H10B 109.0 . .
C9 C10 H10B 109.0 7_556 .
H10A C10 H10B 107.8 . .
N4 C9' C10' 112.7(11) . 7_556
N4 C9' H9C 109.0 . .
C10' C9' H9C 109.0 7_556 .
N4 C9' H9D 109.0 . .
C10' C9' H9D 109.0 7_556 .
H9C C9' H9D 107.8 . .
N4 C10' C9' 113.1(9) . 7_556
N4 C10' H10C 109.0 . .
C9' C10' H10C 109.0 7_556 .
N4 C10' H10D 109.0 . .
C9' C10' H10D 109.0 7_556 .
H10C C10' H10D 107.8 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ag1 C2 2.040(6) .
Ag1 C1 2.055(6) .
Fe1 N2 1.928(5) 4_645
Fe1 N2 1.928(5) 6_566
Fe1 N1 1.930(5) 7_656
Fe1 N1 1.930(5) .
Fe1 N3 2.005(4) 7_656
Fe1 N3 2.005(4) .
N1 C1 1.139(8) .
N2 C2 1.150(8) .
N2 Fe1 1.928(5) 4_655
N3 C3 1.313(13) .
N3 C3' 1.327(13) .
N3 C5' 1.331(12) .
N3 C5 1.408(13) .
N4 C9' 1.332(12) .
N4 C9 1.369(12) .
N4 C8 1.431(9) .
N4 C10 1.487(11) .
N4 C10' 1.510(11) .
C3 C4 1.383(16) .
C3 H3A 0.9500 .
C4 C7 1.303(14) .
C4 H4A 0.9500 .
C5 C6 1.400(17) .
C5 H5A 0.9500 .
C6 C7 1.421(16) .
C6 H6A 0.9500 .
C3' C4' 1.384(16) .
C3' H3B 0.9500 .
C4' C7 1.441(14) .
C4' H4B 0.9500 .
C5' C6' 1.392(16) .
C5' H5B 0.9500 .
C6' C7 1.416(14) .
C6' H6B 0.9500 .
C7 C8 1.504(8) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 C10 1.505(18) 7_556
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C9 1.505(18) 7_556
C10 H10A 0.9900 .
C10 H10B 0.9900 .
C9' C10' 1.525(19) 7_556
C9' H9C 0.9900 .
C9' H9D 0.9900 .
C10' C9' 1.525(19) 7_556
C10' H10C 0.9900 .
C10' H10D 0.9900 .
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
N2 Fe1 N1 C1 -16(7) 4_645 .
N2 Fe1 N1 C1 164(7) 6_566 .
N1 Fe1 N1 C1 -133(100) 7_656 .
N3 Fe1 N1 C1 74(7) 7_656 .
N3 Fe1 N1 C1 -106(7) . .
N2 Fe1 N3 C3 41.9(7) 4_645 .
N2 Fe1 N3 C3 -138.1(7) 6_566 .
N1 Fe1 N3 C3 -48.8(7) 7_656 .
N1 Fe1 N3 C3 131.2(7) . .
N3 Fe1 N3 C3 -145(100) 7_656 .
N2 Fe1 N3 C3' 134.9(7) 4_645 .
N2 Fe1 N3 C3' -45.1(7) 6_566 .
N1 Fe1 N3 C3' 44.2(7) 7_656 .
N1 Fe1 N3 C3' -135.8(7) . .
N3 Fe1 N3 C3' -52(100) 7_656 .
N2 Fe1 N3 C5' -36.9(7) 4_645 .
N2 Fe1 N3 C5' 143.1(7) 6_566 .
N1 Fe1 N3 C5' -127.7(7) 7_656 .
N1 Fe1 N3 C5' 52.3(7) . .
N3 Fe1 N3 C5' 136(100) 7_656 .
N2 Fe1 N3 C5 -138.9(7) 4_645 .
N2 Fe1 N3 C5 41.1(7) 6_566 .
N1 Fe1 N3 C5 130.3(7) 7_656 .
N1 Fe1 N3 C5 -49.7(7) . .
N3 Fe1 N3 C5 34(100) 7_656 .
Fe1 N1 C1 Ag1 25(11) . .
C2 Ag1 C1 N1 -26(6) . .
Fe1 N2 C2 Ag1 16(9) 4_655 .
C1 Ag1 C2 N2 75(5) . .
C3' N3 C3 C4 64.8(13) . .
C5' N3 C3 C4 -69.7(13) . .
C5 N3 C3 C4 0.5(16) . .
Fe1 N3 C3 C4 179.7(9) . .
N3 C3 C4 C7 -2.1(19) . .
C3 N3 C5 C6 -1.0(17) . .
C3' N3 C5 C6 -67.2(14) . .
C5' N3 C5 C6 57.5(14) . .
Fe1 N3 C5 C6 179.8(11) . .
N3 C5 C6 C7 3(2) . .
C3 N3 C3' C4' -56.6(12) . .
C5' N3 C3' C4' -8.2(17) . .
C5 N3 C3' C4' 63.7(13) . .
Fe1 N3 C3' C4' 179.9(9) . .
N3 C3' C4' C7 -0.8(19) . .
C3 N3 C5' C6' 61.5(12) . .
C3' N3 C5' C6' 7.8(16) . .
C5 N3 C5' C6' -58.4(12) . .
Fe1 N3 C5' C6' 179.4(9) . .
N3 C5' C6' C7 1.8(19) . .
C3 C4 C7 C6' 67.4(12) . .
C3 C4 C7 C6 4.0(17) . .
C3 C4 C7 C4' -58.5(12) . .
C3 C4 C7 C8 -179.2(9) . .
C5' C6' C7 C4 -69.7(13) . .
C5' C6' C7 C6 59.3(13) . .
C5' C6' C7 C4' -9.9(16) . .
C5' C6' C7 C8 177.5(10) . .
C5 C6 C7 C4 -4.4(18) . .
C5 C6 C7 C6' -57.9(13) . .
C5 C6 C7 C4' 59.5(13) . .
C5 C6 C7 C8 178.6(11) . .
C3' C4' C7 C4 61.8(13) . .
C3' C4' C7 C6' 9.5(16) . .
C3' C4' C7 C6 -65.4(13) . .
C3' C4' C7 C8 -178.0(10) . .
C9' N4 C8 C7 57.7(12) . .
C9 N4 C8 C7 -65.9(10) . .
C10 N4 C8 C7 151.3(8) . .
C10' N4 C8 C7 -159.5(9) . .
C4 C7 C8 N4 70.7(11) . .
C6' C7 C8 N4 147.5(9) . .
C6 C7 C8 N4 -112.3(10) . .
C4' C7 C8 N4 -24.4(12) . .
C9' N4 C9 C10 35.1(11) . 7_556
C8 N4 C9 C10 172.5(7) . 7_556
C10 N4 C9 C10 -46.7(14) . 7_556
C10' N4 C9 C10 -79.9(11) . 7_556
C9' N4 C10 C9 -41.4(12) . 7_556
C9 N4 C10 C9 46.2(15) . 7_556
C8 N4 C10 C9 -166.5(9) . 7_556
C10' N4 C10 C9 94.5(14) . 7_556
C9 N4 C9' C10' -33.0(12) . 7_556
C8 N4 C9' C10' -170.6(8) . 7_556
C10 N4 C9' C10' 82.2(12) . 7_556
C10' N4 C9' C10' 48.5(18) . 7_556
C9' N4 C10' C9' -48.7(19) . 7_556
C9 N4 C10' C9' 38.8(13) . 7_556
C8 N4 C10' C9' 164.1(11) . 7_556
C10 N4 C10' C9' -98.1(15) . 7_556
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 0.000 0.014 399 102 ' '
2 1.000 0.500 0.188 399 102 ' '
