#------------------------------------------------------------------------------
#$Date: 2016-03-23 22:57:49 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179497 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/94/4339450.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_4339450
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            'C28 H16 Ag4 Cl4 Fe2 N12'
_chemical_formula_weight         1205.51
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 99.696(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.1087(2)
_cell_length_b                   12.6860(3)
_cell_length_c                   16.3140(4)
_cell_measurement_temperature    100(2)
_cell_volume                     1858.20(8)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0223
_diffrn_reflns_av_sigmaI/netI    0.0348
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            7961
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         2.04
_exptl_absorpt_coefficient_mu    3.153
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.155
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.04
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.269
_refine_diff_density_min         -1.006
_refine_diff_density_rms         0.196
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     227
_refine_ls_number_reflns         4224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0341
_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)+(0.0525P)²+6.8480P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0878
_refine_ls_wR_factor_ref         0.1040
_reflns_number_gt                3498
_reflns_number_total             4224
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic700607x-file002.cif
_cod_data_source_block           2_(100_K)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               4339450
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Fe1 Fe 0.65195(6) -0.50386(4) 1.23753(3) 0.00992(14) Uani 1 1 d .
Ag1 Ag 0.73764(4) -0.72539(3) 0.97990(2) 0.01890(11) Uani 1 1 d .
Ag2 Ag 0.58157(4) -0.23174(3) 0.99272(2) 0.02125(11) Uani 1 1 d .
Cl1 Cl 0.11182(17) -0.61197(16) 1.02084(9) 0.0492(4) Uani 1 1 d .
Cl2 Cl 1.21228(14) -0.47144(11) 1.45067(7) 0.0301(3) Uani 1 1 d .
N1 N 0.4292(5) -0.5635(3) 1.2128(2) 0.0210(8) Uani 1 1 d .
N2 N 0.8768(4) -0.4517(3) 1.2640(2) 0.0173(8) Uani 1 1 d .
N6 N 0.7071(4) -0.6243(3) 1.3206(2) 0.0157(8) Uani 1 1 d .
N4 N 0.6001(4) -0.3861(3) 1.1508(2) 0.0208(8) Uani 1 1 d .
N3 N 0.7074(4) -0.5943(3) 1.1439(2) 0.0172(8) Uani 1 1 d .
N5 N 0.6036(4) -0.4118(3) 1.3328(2) 0.0210(8) Uani 1 1 d .
C1 C 0.3486(6) -0.5659(4) 1.1362(3) 0.0262(11) Uani 1 1 d .
H1 H 0.3878 -0.5373 1.0920 0.028(5) Uiso 1 1 calc R
C2 C 0.2066(6) -0.6106(4) 1.1218(3) 0.0304(12) Uani 1 1 d .
C3 C 0.1453(6) -0.6528(4) 1.1851(3) 0.0312(12) Uani 1 1 d .
H3 H 0.0507 -0.6827 1.1752 0.028(5) Uiso 1 1 calc R
C4 C 0.2273(6) -0.6501(4) 1.2638(3) 0.0296(12) Uani 1 1 d .
H4 H 0.1891 -0.6778 1.3086 0.028(5) Uiso 1 1 calc R
C5 C 0.3678(6) -0.6053(4) 1.2753(3) 0.0264(11) Uani 1 1 d .
H5 H 0.4227 -0.6038 1.3288 0.028(5) Uiso 1 1 calc R
C10 C 0.9604(5) -0.4661(3) 1.3391(3) 0.0173(9) Uani 1 1 d .
H10 H 0.9169 -0.4953 1.3816 0.028(5) Uiso 1 1 calc R
C9 C 1.1087(5) -0.4390(4) 1.3551(3) 0.0202(10) Uani 1 1 d .
C8 C 1.1746(6) -0.3891(4) 1.2951(3) 0.0261(11) Uani 1 1 d .
H8 H 1.2731 -0.3665 1.3061 0.028(5) Uiso 1 1 calc R
C7 C 1.0875(6) -0.3744(5) 1.2182(3) 0.0319(12) Uani 1 1 d .
H7 H 1.1271 -0.3423 1.1755 0.028(5) Uiso 1 1 calc R
C6 C 0.9417(6) -0.4075(4) 1.2053(3) 0.0284(12) Uani 1 1 d .
H6 H 0.8854 -0.3986 1.1527 0.028(5) Uiso 1 1 calc R
C13 C 0.5927(5) -0.1389(4) 0.8897(3) 0.0206(10) Uani 1 1 d .
C12 C 0.5897(5) -0.3283(4) 1.0962(3) 0.0222(10) Uani 1 1 d .
C11 C 0.7290(5) -0.6413(4) 1.0870(3) 0.0193(9) Uani 1 1 d .
C14 C 0.7285(5) -0.8165(4) 0.8738(3) 0.0185(9) 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'
Cl Cl 0.1484 0.1585 '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
N3 Fe1 N6 90.68(15) . .
N3 Fe1 N5 178.09(15) . .
N6 Fe1 N5 89.05(15) . .
N3 Fe1 N4 87.17(15) . .
N6 Fe1 N4 177.82(14) . .
N5 Fe1 N4 93.09(15) . .
N3 Fe1 N2 88.61(15) . .
N6 Fe1 N2 88.69(14) . .
N5 Fe1 N2 89.49(15) . .
N4 Fe1 N2 90.88(15) . .
N3 Fe1 N1 90.38(15) . .
N6 Fe1 N1 88.84(15) . .
N5 Fe1 N1 91.51(15) . .
N4 Fe1 N1 91.55(15) . .
N2 Fe1 N1 177.32(15) . .
C11 Ag1 C14 174.79(18) . .
C11 Ag1 Ag2 78.20(13) . 3_647
C14 Ag1 Ag2 96.72(13) . 3_647
C13 Ag2 C12 175.04(18) . .
C13 Ag2 Ag1 113.38(13) . 3_647
C12 Ag2 Ag1 71.42(13) . 3_647
C1 N1 C5 117.7(5) . .
C1 N1 Fe1 122.5(3) . .
C5 N1 Fe1 119.8(3) . .
C10 N2 C6 117.5(4) . .
C10 N2 Fe1 121.5(3) . .
C6 N2 Fe1 120.9(3) . .
C14 N6 Fe1 170.8(4) 4_546 .
C12 N4 Fe1 168.3(4) . .
C11 N3 Fe1 174.3(4) . .
C13 N5 Fe1 172.5(4) 4_556 .
N1 C1 C2 120.8(5) . .
N1 C1 H1 119.6 . .
C2 C1 H1 119.6 . .
C3 C2 C1 121.3(5) . .
C3 C2 Cl1 121.0(5) . .
C1 C2 Cl1 117.7(4) . .
C2 C3 C4 118.0(5) . .
C2 C3 H3 121.0 . .
C4 C3 H3 121.0 . .
C3 C4 C5 118.8(5) . .
C3 C4 H4 120.6 . .
C5 C4 H4 120.6 . .
N1 C5 C4 123.4(5) . .
N1 C5 H5 118.3 . .
C4 C5 H5 118.3 . .
N2 C10 C9 121.8(4) . .
N2 C10 H10 119.1 . .
C9 C10 H10 119.1 . .
C10 C9 C8 120.6(4) . .
C10 C9 Cl2 118.7(4) . .
C8 C9 Cl2 120.7(4) . .
C7 C8 C9 116.9(5) . .
C7 C8 H8 121.5 . .
C9 C8 H8 121.5 . .
C8 C7 C6 119.4(5) . .
C8 C7 H7 120.3 . .
C6 C7 H7 120.3 . .
N2 C6 C7 123.5(5) . .
N2 C6 H6 118.2 . .
C7 C6 H6 118.2 . .
N5 C13 Ag2 177.8(4) 4 .
N4 C12 Ag2 175.3(4) . .
N3 C11 Ag1 172.4(4) . .
N6 C14 Ag1 169.1(4) 4_545 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N3 2.040(4) .
Fe1 N6 2.048(4) .
Fe1 N5 2.051(4) .
Fe1 N4 2.058(4) .
Fe1 N2 2.127(4) .
Fe1 N1 2.139(4) .
Ag1 C11 2.059(5) .
Ag1 C14 2.071(5) .
Ag1 Ag2 3.0638(5) 3_647
Ag2 C13 2.068(5) .
Ag2 C12 2.077(5) .
Ag2 Ag1 3.0638(5) 3_647
Cl1 C2 1.726(5) .
Cl2 C9 1.731(5) .
N1 C1 1.340(6) .
N1 C5 1.351(6) .
N2 C10 1.342(6) .
N2 C6 1.331(6) .
N6 C14 1.140(6) 4_546
N4 C12 1.144(6) .
N3 C11 1.149(6) .
N5 C13 1.147(6) 4_556
C1 C2 1.396(8) .
C1 H1 0.9300 .
C2 C3 1.363(7) .
C3 C4 1.373(7) .
C3 H3 0.9300 .
C4 C5 1.384(8) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C10 C9 1.375(7) .
C10 H10 0.9300 .
C9 C8 1.385(7) .
C8 C7 1.378(7) .
C8 H8 0.9300 .
C7 C6 1.375(7) .
C7 H7 0.9300 .
C6 H6 0.9300 .
C13 N5 1.147(6) 4
C14 N6 1.140(6) 4_545
