#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:58:18 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179945 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/40/7024076.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_7024076
loop_
_publ_author_name
'Kosone, Takashi'
'Suzuki, Yusuke'
'Ono, Syota'
'Kanadani, Chikahide'
'Saito, Toshiaki'
'Kitazawa, Takafumi'
_publ_section_title
;
 A new spin crossover heterometallic Fe(II)Ag(I) coordination polymer with
 the [Ag(2)(CN)(3)](-) unit: crystallographic and magnetic study.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1786
_journal_page_last               1790
_journal_paper_doi               10.1039/b910354f
_journal_volume                  39
_journal_year                    2010
_chemical_formula_sum            'C19 H18 Ag3 Fe N7'
_chemical_formula_weight         723.86
_chemical_name_systematic
;
?
;
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 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                 101.028(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.7485(11)
_cell_length_b                   13.5326(11)
_cell_length_c                   14.0610(11)
_cell_measurement_reflns_used    2758
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.23
_cell_measurement_theta_min      2.24
_cell_volume                     2381.0(3)
_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      293(2)
_diffrn_detector_area_resol_mean 8.366
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0255
_diffrn_reflns_av_sigmaI/netI    0.0372
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            8756
_diffrn_reflns_theta_full        28.35
_diffrn_reflns_theta_max         28.35
_diffrn_reflns_theta_min         2.22
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    3.047
_exptl_absorpt_correction_T_max  0.4617
_exptl_absorpt_correction_T_min  0.4617
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'SADABS; sheldrick 1996'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.019
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         1.243
_refine_diff_density_min         -0.737
_refine_diff_density_rms         0.151
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.33(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.250
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         4519
_refine_ls_number_restraints     552
_refine_ls_restrained_S_all      1.184
_refine_ls_R_factor_all          0.0689
_refine_ls_R_factor_gt           0.0657
_refine_ls_shift/su_max          0.049
_refine_ls_shift/su_mean         0.007
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0315P)²+24.8016P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1245
_refine_ls_wR_factor_ref         0.1269
_reflns_number_gt                4313
_reflns_number_total             4519
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910354f.txt
_cod_data_source_block           071203f_Cc293K
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      Cc
_cod_database_code               7024076
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'
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
C19 C -0.046(2) 0.9883(18) -0.1291(12) 0.0359(11) Uani 0.60(3) 1 d PDU A 1
N7 N -0.0794(15) 1.0195(17) -0.2048(12) 0.0338(16) Uani 0.60(3) 1 d PDU A 1
C20 C -0.046(3) 0.997(2) -0.2213(17) 0.0359(11) Uani 0.40(3) 1 d PDU A 2
N8 N -0.012(2) 0.973(2) -0.1449(18) 0.0338(16) Uani 0.40(3) 1 d PDU A 2
C16 C 0.3460(12) 0.6898(10) 0.1718(8) 0.0359(11) Uani 1 1 d U . .
C17 C 0.2915(13) 0.6218(12) 0.5211(12) 0.046(3) Uani 1 1 d U . .
N5 N 0.2671(12) 0.6582(9) 0.4523(10) 0.038(2) Uani 1 1 d U . .
Ag3 Ag -0.13554(9) 1.06169(13) -0.34477(7) 0.0700(5) Uani 1 1 d DU . .
N2 N 0.0814(8) 0.6318(7) 0.2736(8) 0.039(2) Uani 1 1 d DU . .
Ag1 Ag -0.05545(18) 0.82936(5) 0.57974(14) 0.0461(2) Uani 1 1 d U . .
Ag2 Ag 0.02701(4) 0.93775(9) 0.00556(4) 0.0452(3) Uani 1 1 d DU . .
Fe1 Fe 0.1965(2) 0.75004(17) 0.32993(18) 0.0243(2) Uani 1 1 d U A .
C18 C 0.0365(12) 0.8200(10) 0.4708(8) 0.0359(11) Uani 1 1 d U A .
N1 N 0.3043(8) 0.8690(7) 0.3862(7) 0.0302(19) Uani 1 1 d DU . .
N3 N 0.1275(12) 0.8445(9) 0.2106(9) 0.036(2) Uani 1 1 d U . .
C4 C 0.3352(12) 1.0422(9) 0.4190(11) 0.049(3) Uani 1 1 d DU . .
C5 C 0.2708(11) 0.9627(8) 0.3857(10) 0.040(3) Uani 1 1 d DU . .
H5 H 0.1990 0.9752 0.3611 0.048 Uiso 1 1 calc R . .
C2 C 0.4810(9) 0.9257(9) 0.4614(8) 0.042(3) Uani 1 1 d DU . .
C1 C 0.4081(8) 0.8536(9) 0.4236(7) 0.040(3) Uani 1 1 d DU . .
H1 H 0.4330 0.7889 0.4241 0.048 Uiso 1 1 calc R . .
C8 C -0.0215(9) 0.6496(8) 0.2364(7) 0.039(3) Uani 1 1 d DU . .
H8 H -0.0464 0.7142 0.2366 0.047 Uiso 1 1 calc R . .
C9 C -0.0927(10) 0.5763(9) 0.1977(9) 0.050(3) Uani 1 1 d DU . .
C10 C -0.0540(10) 0.4803(9) 0.2014(11) 0.045(3) Uani 1 1 d DU . .
H10 H -0.1008 0.4285 0.1808 0.054 Uiso 1 1 calc R . .
C15 C 0.0888(13) 0.8818(11) 0.1345(10) 0.0359(11) Uani 1 1 d U A .
C3 C 0.4404(12) 1.0209(9) 0.4593(12) 0.058(4) Uani 1 1 d DU . .
H3 H 0.4853 1.0721 0.4859 0.070 Uiso 1 1 calc R . .
C13 C -0.2054(16) 0.6028(19) 0.1560(15) 0.066(5) Uani 1 1 d DU . .
H13A H -0.2278 0.5688 0.0956 0.098 Uiso 1 1 calc R . .
H13B H -0.2106 0.6728 0.1452 0.098 Uiso 1 1 calc R . .
H13C H -0.2505 0.5840 0.2004 0.098 Uiso 1 1 calc R . .
C7 C 0.291(2) 1.1431(14) 0.4185(18) 0.079(6) Uani 1 1 d DU . .
H7A H 0.3061 1.1699 0.4829 0.118 Uiso 1 1 calc R . .
H7B H 0.2145 1.1407 0.3963 0.118 Uiso 1 1 calc R . .
H7C H 0.3219 1.1843 0.3759 0.118 Uiso 1 1 calc R . .
C14 C 0.099(2) 0.3564(14) 0.2384(17) 0.068(5) Uani 1 1 d DU . .
H14A H 0.0437 0.3092 0.2422 0.102 Uiso 1 1 calc R . .
H14B H 0.1550 0.3500 0.2943 0.102 Uiso 1 1 calc R . .
H14C H 0.1272 0.3446 0.1809 0.102 Uiso 1 1 calc R . .
C6 C 0.5952(16) 0.903(2) 0.5018(13) 0.068(5) Uani 1 1 d DU . .
H6A H 0.6382 0.9602 0.4950 0.102 Uiso 1 1 calc R . .
H6B H 0.6181 0.8487 0.4672 0.102 Uiso 1 1 calc R . .
H6C H 0.6030 0.8865 0.5691 0.102 Uiso 1 1 calc R . .
C12 C 0.1167(10) 0.5390(8) 0.2722(10) 0.037(3) Uani 1 1 d DU . .
H12 H 0.1884 0.5266 0.2976 0.044 Uiso 1 1 calc R . .
C11 C 0.0527(11) 0.4603(9) 0.2349(11) 0.046(3) Uani 1 1 d DU . .
N6 N 0.0890(9) 0.8036(10) 0.4201(8) 0.0338(16) Uani 1 1 d U . .
N4 N 0.2985(11) 0.7039(8) 0.2358(9) 0.041(2) Uani 1 1 d U . .
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'
Fe Fe 0.3463 0.8444 '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'
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
N7 C19 Ag2 174.4(19) . .
C19 N7 Ag3 174.3(16) . .
N8 C20 Ag3 165(3) . .
C20 N8 Ag2 170(2) . .
N4 C16 Ag1 171.4(14) . 4_564
N5 C17 Ag3 170.3(15) . 3_546
C17 N5 Fe1 167.8(15) . .
N7 Ag3 C20 16.8(9) . .
N7 Ag3 C17 170.6(8) . 3_454
C20 Ag3 C17 172.1(11) . 3_454
N7 Ag3 Ag2 118.6(5) . 2_574
C20 Ag3 Ag2 103.2(10) . 2_574
C17 Ag3 Ag2 69.0(5) 3_454 2_574
C12 N2 C8 118.1(11) . .
C12 N2 Fe1 118.9(8) . .
C8 N2 Fe1 122.9(8) . .
C16 Ag1 C18 167.7(4) 4_465 .
C15 Ag2 C19 175.7(9) . .
C15 Ag2 N8 165.7(10) . .
C19 Ag2 N8 15.3(8) . .
C15 Ag2 Ag3 66.2(4) . 2_575
C19 Ag2 Ag3 111.3(7) . 2_575
N8 Ag2 Ag3 126.1(8) . 2_575
N4 Fe1 N3 84.1(5) . .
N4 Fe1 N6 176.7(6) . .
N3 Fe1 N6 92.7(5) . .
N4 Fe1 N1 91.4(5) . .
N3 Fe1 N1 88.8(5) . .
N6 Fe1 N1 88.0(4) . .
N4 Fe1 N5 96.6(5) . .
N3 Fe1 N5 178.6(7) . .
N6 Fe1 N5 86.6(5) . .
N1 Fe1 N5 89.9(4) . .
N4 Fe1 N2 90.5(5) . .
N3 Fe1 N2 90.4(5) . .
N6 Fe1 N2 90.0(5) . .
N1 Fe1 N2 177.9(5) . .
N5 Fe1 N2 90.9(4) . .
N6 C18 Ag1 170.5(12) . .
C5 N1 C1 116.0(11) . .
C5 N1 Fe1 121.6(8) . .
C1 N1 Fe1 122.4(7) . .
C15 N3 Fe1 168.2(12) . .
C5 C4 C3 116.4(12) . .
C5 C4 C7 121.0(16) . .
C3 C4 C7 122.4(15) . .
N1 C5 C4 124.7(12) . .
N1 C5 H5 117.7 . .
C4 C5 H5 117.7 . .
C1 C2 C3 115.3(12) . .
C1 C2 C6 122.6(14) . .
C3 C2 C6 122.1(14) . .
N1 C1 C2 125.5(12) . .
N1 C1 H1 117.3 . .
C2 C1 H1 117.3 . .
N2 C8 C9 123.0(11) . .
N2 C8 H8 118.5 . .
C9 C8 H8 118.5 . .
C8 C9 C10 117.1(11) . .
C8 C9 C13 119.5(14) . .
C10 C9 C13 123.4(13) . .
C11 C10 C9 121.2(11) . .
C11 C10 H10 119.4 . .
C9 C10 H10 119.4 . .
N3 C15 Ag2 177.2(13) . .
C4 C3 C2 122.1(12) . .
C4 C3 H3 119.0 . .
C2 C3 H3 119.0 . .
C9 C13 H13A 109.5 . .
C9 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C9 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C4 C7 H7A 109.5 . .
C4 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C4 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C11 C14 H14A 109.5 . .
C11 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C11 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C2 C6 H6A 109.5 . .
C2 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C2 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
N2 C12 C11 123.6(12) . .
N2 C12 H12 118.2 . .
C11 C12 H12 118.2 . .
C10 C11 C12 116.8(11) . .
C10 C11 C14 122.9(14) . .
C12 C11 C14 120.1(14) . .
C18 N6 Fe1 171.5(12) . .
C16 N4 Fe1 168.4(11) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C19 N7 1.147(19) .
C19 Ag2 2.063(15) .
N7 Ag3 2.043(17) .
C20 N8 1.13(3) .
C20 Ag3 2.079(16) .
N8 Ag2 2.13(2) .
C16 N4 1.192(17) .
C16 Ag1 1.986(13) 4_564
C17 N5 1.077(19) .
C17 Ag3 2.101(14) 3_546
N5 Fe1 2.173(13) .
Ag3 C17 2.101(14) 3_454
Ag3 Ag2 3.2237(13) 2_574
N2 C12 1.336(10) .
N2 C8 1.338(8) .
N2 Fe1 2.213(10) .
Ag1 C16 1.986(13) 4_465
Ag1 C18 2.104(13) .
Ag2 C15 1.983(14) .
Ag2 Ag3 3.2237(13) 2_575
Fe1 N4 2.119(12) .
Fe1 N3 2.159(12) .
Fe1 N6 2.163(12) .
Fe1 N1 2.165(10) .
C18 N6 1.089(17) .
N1 C5 1.338(11) .
N1 C1 1.344(8) .
N3 C15 1.200(18) .
C4 C5 1.380(13) .
C4 C3 1.382(14) .
C4 C7 1.48(2) .
C5 H5 0.9300 .
C2 C1 1.383(8) .
C2 C3 1.387(9) .
C2 C6 1.49(2) .
C1 H1 0.9300 .
C8 C9 1.384(8) .
C8 H8 0.9300 .
C9 C10 1.386(8) .
C9 C13 1.49(2) .
C10 C11 1.378(13) .
C10 H10 0.9300 .
C3 H3 0.9300 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
C7 H7A 0.9600 .
C7 H7B 0.9600 .
C7 H7C 0.9600 .
C14 C11 1.52(2) .
C14 H14A 0.9600 .
C14 H14B 0.9600 .
C14 H14C 0.9600 .
C6 H6A 0.9600 .
C6 H6B 0.9600 .
C6 H6C 0.9600 .
C12 C11 1.382(13) .
C12 H12 0.9300 .
