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#$Date: 2016-03-23 22:57:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179497 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/94/4339448.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_4339448
loop_
_publ_author_name
'Muñoz, M Carmen'
'Gaspar, Ana B.'
'Galet, Ana'
'Real, José A'
_publ_section_title
;
 Spin-crossover behavior in cyanide-bridged iron(II)-silver(I) bimetallic
 2D Hofmann-like metal-organic frameworks.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8182
_journal_page_last               8192
_journal_paper_doi               10.1021/ic700607x
_journal_volume                  46
_journal_year                    2007
_chemical_formula_sum            'C56 H32 Ag8 F8 Fe4 N24'
_chemical_formula_weight         2279.42
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                99.888(2)
_cell_angle_beta                 93.642(2)
_cell_angle_gamma                95.419(3)
_cell_formula_units_Z            1
_cell_length_a                   10.6450(4)
_cell_length_b                   12.3660(5)
_cell_length_c                   15.0310(8)
_cell_measurement_temperature    293(2)
_cell_volume                     1934.09(15)
_computing_cell_refinement       'HKL DENZO'
_computing_data_collection       COLLECT
_computing_data_reduction        'HKL DENZO and SCALEPACK'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    SHELXS-97
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.970
_diffrn_measured_fraction_theta_max 0.970
_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  0.0340
_diffrn_reflns_av_sigmaI/netI    0.0916
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            11714
_diffrn_reflns_theta_full        26.20
_diffrn_reflns_theta_max         26.20
_diffrn_reflns_theta_min         2.28
_exptl_absorpt_coefficient_mu    2.771
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.957
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1088
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.849
_refine_diff_density_min         -0.675
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.961
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         7548
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.961
_refine_ls_R_factor_all          0.1300
_refine_ls_R_factor_gt           0.0618
_refine_ls_shift/su_max          0.024
_refine_ls_shift/su_mean         0.015
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0975P)²+2.7179P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1498
_refine_ls_wR_factor_ref         0.1882
_reflns_number_gt                4260
_reflns_number_total             7548
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700607x-file002.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4339448
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
Fe2 Fe 0.79527(10) 0.55803(10) 0.29173(8) 0.0367(3) Uani 1 1 d .
Fe1 Fe 0.68680(10) 1.03760(10) -0.22447(8) 0.0365(3) Uani 1 1 d .
Ag2 Ag 0.74769(8) 0.80888(7) 0.03992(5) 0.0654(3) Uani 1 1 d .
Ag1 Ag 0.74626(7) 0.27797(7) 0.52123(5) 0.0605(3) Uani 1 1 d .
Ag4 Ag 1.29812(6) 0.58087(7) 0.29420(5) 0.0611(3) Uani 1 1 d .
Ag3 Ag 0.81405(6) 0.96754(7) 0.22958(6) 0.0627(3) Uani 1 1 d .
F3 F 0.9720(15) 0.2096(14) 0.0830(12) 0.272(10) Uani 1 1 d .
F4 F 1.0318(7) 0.8445(8) 0.5830(6) 0.130(3) Uani 1 1 d .
F1 F 0.5125(19) 0.6925(19) -0.4919(17) 0.368(15) Uani 1 1 d .
F2 F 0.9379(19) 1.4219(18) -0.0378(16) 0.366(15) Uani 1 1 d .
N9 N 0.7861(7) 0.6456(7) 0.1793(5) 0.055(2) Uani 1 1 d .
N10 N 0.5947(7) 0.5617(8) 0.2961(6) 0.065(2) Uani 1 1 d .
N11 N 0.7980(7) 0.4638(7) 0.4004(5) 0.052(2) Uani 1 1 d .
N12 N 0.9956(7) 0.5664(6) 0.2903(5) 0.0483(19) Uani 1 1 d .
N3 N 0.6825(7) 1.1088(7) -0.3460(5) 0.053(2) Uani 1 1 d .
N4 N 0.4832(7) 1.0286(7) -0.2296(5) 0.055(2) Uani 1 1 d .
N5 N 0.6949(7) 0.9638(7) -0.1040(6) 0.056(2) Uani 1 1 d .
N6 N 0.8889(7) 1.0434(7) -0.2263(6) 0.058(2) Uani 1 1 d .
N7 N 0.7735(7) 0.3950(5) 0.1999(5) 0.065(2) Uani 1 1 d G
C15 C 0.6553(7) 0.3339(8) 0.1821(6) 0.120(6) Uani 1 1 d G
C16 C 0.6435(11) 0.2279(8) 0.1312(8) 0.134(7) Uani 1 1 d G
C17 C 0.7498(15) 0.1829(5) 0.0982(7) 0.143(8) Uani 1 1 d G
C18 C 0.8680(12) 0.2440(9) 0.1160(7) 0.137(7) Uani 1 1 d G
C19 C 0.8798(7) 0.3500(8) 0.1668(6) 0.105(5) Uani 1 1 d G
N8 N 0.8220(5) 0.7169(4) 0.3901(4) 0.0484(19) Uani 1 1 d G
C20 C 0.7435(6) 0.7995(6) 0.3842(4) 0.075(3) Uani 1 1 d G
C21 C 0.7631(7) 0.8978(5) 0.4464(5) 0.079(3) Uani 1 1 d G
C22 C 0.8612(8) 0.9134(5) 0.5145(5) 0.075(3) Uani 1 1 d G
C23 C 0.9397(6) 0.8308(6) 0.5204(4) 0.077(4) Uani 1 1 d G
C24 C 0.9201(5) 0.7325(5) 0.4582(4) 0.064(3) Uani 1 1 d G
N1 N 0.6748(6) 0.8674(5) -0.3027(4) 0.053(2) Uani 1 1 d G
C1 C 0.7705(6) 0.8043(7) -0.2825(5) 0.074(3) Uani 1 1 d G
C2 C 0.7773(9) 0.7013(6) -0.3351(7) 0.249(18) Uani 1 1 d G
C3 C 0.6884(10) 0.6613(5) -0.4079(7) 0.128(7) Uani 1 1 d G
C4 C 0.5927(8) 0.7244(7) -0.4281(5) 0.107(6) Uani 1 1 d G
C5 C 0.5859(6) 0.8275(6) -0.3755(5) 0.081(4) Uani 1 1 d G
N2 N 0.7058(6) 1.2081(4) -0.1429(4) 0.056(2) Uani 1 1 d G
C6 C 0.5969(5) 1.2547(7) -0.1172(6) 0.093(4) Uani 1 1 d G
C7 C 0.6061(9) 1.3606(8) -0.0664(7) 0.196(11) Uani 1 1 d G
C8 C 0.7242(11) 1.4199(5) -0.0411(6) 0.108(5) Uani 1 1 d G
C9 C 0.8331(8) 1.3733(6) -0.0667(6) 0.106(5) Uani 1 1 d G
C10 C 0.8239(5) 1.2674(6) -0.1176(6) 0.083(4) Uani 1 1 d G
C25 C 0.7784(9) 0.7008(9) 0.1259(7) 0.054(2) Uani 1 1 d .
C26 C 0.4883(9) 0.5697(9) 0.2969(7) 0.061(3) Uani 1 1 d .
C27 C 0.7824(9) 0.3981(9) 0.4427(7) 0.054(2) Uani 1 1 d .
C11 C 0.7018(9) 0.1618(9) 0.6005(7) 0.054(2) Uani 1 1 d .
C28 C 1.1019(9) 0.5747(8) 0.2893(6) 0.048(2) Uani 1 1 d .
C12 C 0.3773(8) 1.0257(9) -0.2315(7) 0.056(3) Uani 1 1 d .
C13 C 0.7141(10) 0.9098(9) -0.0522(7) 0.063(3) Uani 1 1 d .
C14 C 0.9947(8) 1.0377(8) -0.2285(7) 0.057(3) Uani 1 1 d .
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ag Ag -0.8971 1.1015 '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
N12 Fe2 N10 176.1(3) . .
N12 Fe2 N9 90.2(3) . .
N10 Fe2 N9 88.3(3) . .
N12 Fe2 N11 91.4(3) . .
N10 Fe2 N11 90.3(3) . .
N9 Fe2 N11 177.2(3) . .
N12 Fe2 N7 90.8(3) . .
N10 Fe2 N7 92.9(3) . .
N9 Fe2 N7 92.2(3) . .
N11 Fe2 N7 85.4(3) . .
N12 Fe2 N8 88.1(2) . .
N10 Fe2 N8 88.3(3) . .
N9 Fe2 N8 90.9(3) . .
N11 Fe2 N8 91.5(3) . .
N7 Fe2 N8 176.7(2) . .
N6 Fe1 N4 177.2(3) . .
N6 Fe1 N3 88.6(3) . .
N4 Fe1 N3 89.4(3) . .
N6 Fe1 N5 90.2(3) . .
N4 Fe1 N5 91.7(3) . .
N3 Fe1 N5 178.5(3) . .
N6 Fe1 N1 87.6(3) . .
N4 Fe1 N1 90.5(3) . .
N3 Fe1 N1 92.4(3) . .
N5 Fe1 N1 86.7(3) . .
N6 Fe1 N2 90.6(3) . .
N4 Fe1 N2 91.4(3) . .
N3 Fe1 N2 88.8(3) . .
N5 Fe1 N2 92.1(3) . .
N1 Fe1 N2 177.8(2) . .
C25 Ag2 C13 176.8(4) . .
C25 Ag2 Ag3 77.3(3) . .
C13 Ag2 Ag3 105.9(3) . .
C11 Ag1 C27 177.1(4) . .
C11 Ag1 Ag4 76.6(3) . 2_766
C27 Ag1 Ag4 101.8(3) . 2_766
C26 Ag4 C28 174.1(4) 1_655 .
C26 Ag4 Ag1 105.8(3) 1_655 2_766
C28 Ag4 Ag1 77.3(3) . 2_766
C14 Ag3 C12 179.4(4) 2_775 2_675
C14 Ag3 Ag2 95.0(3) 2_775 .
C12 Ag3 Ag2 85.6(3) 2_675 .
C25 N9 Fe2 173.2(8) . .
C26 N10 Fe2 175.9(9) . .
C27 N11 Fe2 164.3(8) . .
C28 N12 Fe2 177.6(8) . .
C11 N3 Fe1 164.7(8) 1_564 .
C12 N4 Fe1 178.8(9) . .
C13 N5 Fe1 164.9(8) . .
C14 N6 Fe1 174.7(8) . .
C15 N7 C19 120.0 . .
C15 N7 Fe2 119.9(5) . .
C19 N7 Fe2 119.8(5) . .
C16 C15 N7 120.0 . .
C15 C16 C17 120.0 . .
C18 C17 C16 120.0 . .
F3 C18 C19 116.3(11) . .
F3 C18 C17 123.6(11) . .
C19 C18 C17 120.0 . .
C18 C19 N7 120.0 . .
C20 N8 C24 120.0 . .
C20 N8 Fe2 121.4(3) . .
C24 N8 Fe2 118.6(3) . .
N8 C20 C21 120.0 . .
C22 C21 C20 120.0 . .
C21 C22 C23 120.0 . .
F4 C23 C24 119.3(6) . .
F4 C23 C22 120.7(6) . .
C24 C23 C22 120.0 . .
C23 C24 N8 120.0 . .
C1 N1 C5 120.0 . .
C1 N1 Fe1 116.6(4) . .
C5 N1 Fe1 123.0(4) . .
N1 C1 C2 120.0 . .
C3 C2 C1 120.0 . .
C2 C3 C4 120.0 . .
F1 C4 C5 117.9(13) . .
F1 C4 C3 122.1(13) . .
C5 C4 C3 120.0 . .
C4 C5 N1 120.0 . .
C6 N2 C10 120.0 . .
C6 N2 Fe1 118.8(4) . .
C10 N2 Fe1 121.2(4) . .
C7 C6 N2 120.0 . .
C8 C7 C6 120.0 . .
C9 C8 C7 120.0 . .
F2 C9 C8 119.9(11) . .
F2 C9 C10 119.8(12) . .
C8 C9 C10 120.0 . .
C9 C10 N2 120.0 . .
N9 C25 Ag2 172.7(9) . .
N10 C26 Ag4 178.1(10) . 1_455
N11 C27 Ag1 177.7(8) . .
N3 C11 Ag1 170.7(9) 1_546 .
N12 C28 Ag4 175.6(9) . .
N4 C12 Ag3 175.7(9) . 2_675
N5 C13 Ag2 178.8(10) . .
N6 C14 Ag3 178.1(9) . 2_775
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe2 N12 2.127(7) .
Fe2 N10 2.144(7) .
Fe2 N9 2.160(9) .
Fe2 N11 2.164(8) .
Fe2 N7 2.223(6) .
Fe2 N8 2.229(5) .
Fe1 N6 2.148(7) .
Fe1 N4 2.156(7) .
Fe1 N3 2.160(8) .
Fe1 N5 2.164(9) .
Fe1 N1 2.216(5) .
Fe1 N2 2.234(5) .
Ag2 C25 2.045(11) .
Ag2 C13 2.053(11) .
Ag2 Ag3 3.1680(12) .
Ag1 C11 2.059(10) .
Ag1 C27 2.074(11) .
Ag1 Ag4 3.1025(12) 2_766
Ag4 C26 2.040(10) 1_655
Ag4 C28 2.079(9) .
Ag4 Ag1 3.1025(12) 2_766
Ag3 C14 2.044(9) 2_775
Ag3 C12 2.048(9) 2_675
F3 C18 1.319(16) .
F4 C23 1.294(9) .
F1 C4 1.23(2) .
F2 C9 1.232(18) .
N9 C25 1.144(11) .
N10 C26 1.147(11) .
N11 C27 1.121(11) .
N12 C28 1.128(10) .
N3 C11 1.137(11) 1_564
N4 C12 1.123(10) .
N5 C13 1.131(12) .
N6 C14 1.137(11) .
N7 C15 1.3900 .
N7 C19 1.3900 .
C15 C16 1.3900 .
C16 C17 1.3900 .
C17 C18 1.3900 .
C18 C19 1.3900 .
N8 C20 1.3900 .
N8 C24 1.3900 .
C20 C21 1.3900 .
C21 C22 1.3900 .
C22 C23 1.3900 .
C23 C24 1.3900 .
N1 C1 1.3900 .
N1 C5 1.3900 .
C1 C2 1.3900 .
C2 C3 1.3900 .
C3 C4 1.3900 .
C4 C5 1.3900 .
N2 C6 1.3900 .
N2 C10 1.3900 .
C6 C7 1.3900 .
C7 C8 1.3900 .
C8 C9 1.3900 .
C9 C10 1.3900 .
C26 Ag4 2.040(10) 1_455
C11 N3 1.137(11) 1_546
C12 Ag3 2.048(9) 2_675
C14 Ag3 2.044(9) 2_775
