#------------------------------------------------------------------------------
#$Date: 2017-04-05 12:37:10 +0300 (Wed, 05 Apr 2017) $
#$Revision: 195038 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/76/7227698.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_7227698
loop_
_publ_author_name
'Mochida, Tomoyuki'
'Funasako, Yusuke'
'Akasaka, Takahiro'
'Uruichi, Mikio'
'Mori, Hatsumi'
_publ_section_title
;
 Valence engineering of ionic molecular crystals: monovalent--divalent
 phase diagram for biferrocene--tetracyanoquinodimethane salts
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              1449
_journal_paper_doi               10.1039/C7CE00134G
_journal_volume                  19
_journal_year                    2017
_chemical_formula_moiety         'C22 H22 Fe2 S2, 2(C12 H2 Cl2 N4)'
_chemical_formula_sum            'C46 H26 Cl4 Fe2 N8 S2'
_chemical_formula_weight         1008.37
_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
_audit_update_record
;
2016-08-17 deposited with the CCDC.
2017-02-15 downloaded from the CCDC.
;
_cell_angle_alpha                90.540(2)
_cell_angle_beta                 103.988(2)
_cell_angle_gamma                109.5500(10)
_cell_formula_units_Z            1
_cell_length_a                   8.8175(12)
_cell_length_b                   9.1617(12)
_cell_length_c                   13.8108(18)
_cell_measurement_reflns_used    1638
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      2.60
_cell_volume                     1015.2(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      150
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_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  0.0176
_diffrn_reflns_av_sigmaI/netI    0.0417
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            4872
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    1.129
_exptl_absorpt_correction_T_max  0.9457
_exptl_absorpt_correction_T_min  0.8955
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             510
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.324
_refine_diff_density_min         -0.313
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3535
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0500
_refine_ls_R_factor_gt           0.0373
_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)+(0.0420P)²+0.6545P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0839
_refine_ls_wR_factor_ref         0.0911
_reflns_number_gt                2914
_reflns_number_total             3535
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce00134g2.cif
_cod_data_source_block           3d
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7227693--7227700.cif.
;
_cod_database_code               7227698
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
Fe1 Fe 0.19551(5) 0.05654(5) 0.38215(3) 0.01703(13) Uani 1 1 d .
Cl1 Cl 0.11967(9) 0.12188(9) -0.11978(6) 0.0273(2) Uani 1 1 d .
Cl2 Cl 0.67495(9) 0.54432(10) 0.23972(6) 0.0298(2) Uani 1 1 d .
S1 S 0.17181(11) 0.41507(10) 0.44080(7) 0.0325(2) Uani 1 1 d .
C16 C 0.5634(3) 0.3440(3) 0.0772(2) 0.0191(6) Uani 1 1 d .
H16 H 0.6759 0.3486 0.0915 0.023 Uiso 1 1 calc R
C6 C 0.0411(4) -0.0414(3) 0.4767(2) 0.0184(6) Uani 1 1 d .
C14 C 0.2768(3) 0.2412(3) -0.0225(2) 0.0169(6) Uani 1 1 d .
C12 C 0.3559(3) 0.4376(3) 0.1191(2) 0.0167(6) Uani 1 1 d .
C17 C 0.5217(3) 0.4340(3) 0.1375(2) 0.0175(6) Uani 1 1 d .
C13 C 0.2359(4) 0.3327(3) 0.0362(2) 0.0174(6) Uani 1 1 d .
H13 H 0.1232 0.3276 0.0222 0.021 Uiso 1 1 calc R
C1 C 0.2335(4) 0.2952(3) 0.3717(2) 0.0229(7) Uani 1 1 d .
C15 C 0.4448(3) 0.2427(3) -0.0068(2) 0.0169(6) Uani 1 1 d .
C18 C 0.3038(4) 0.5317(3) 0.1744(2) 0.0196(7) Uani 1 1 d .
C7 C -0.0222(4) -0.1260(3) 0.3798(2) 0.0208(7) Uani 1 1 d .
H7 H -0.1283 -0.1414 0.3355 0.025 Uiso 1 1 calc R
C9 C 0.2414(4) -0.1322(4) 0.4450(2) 0.0251(7) Uani 1 1 d .
H9 H 0.3410 -0.1547 0.4527 0.030 Uiso 1 1 calc R
C2 C 0.1478(4) 0.2053(3) 0.2773(2) 0.0240(7) Uani 1 1 d .
H2 H 0.0397 0.1965 0.2384 0.029 Uiso 1 1 calc R
C19 C 0.4985(4) 0.1533(3) -0.0647(2) 0.0204(7) Uani 1 1 d .
C5 C 0.3884(4) 0.2705(3) 0.4059(2) 0.0238(7) Uani 1 1 d .
H5 H 0.4689 0.3129 0.4679 0.029 Uiso 1 1 calc R
C22 C 0.3998(4) 0.0413(4) -0.1491(2) 0.0259(7) Uani 1 1 d .
C11 C -0.0401(4) 0.3779(4) 0.3707(3) 0.0347(8) Uani 1 1 d .
H11A H -0.0416 0.4118 0.3035 0.052 Uiso 1 1 calc R
H11B H -0.0907 0.4354 0.4052 0.052 Uiso 1 1 calc R
H11C H -0.1035 0.2662 0.3651 0.052 Uiso 1 1 calc R
C10 C 0.2076(4) -0.0418(3) 0.5156(2) 0.0216(7) Uani 1 1 d .
H10 H 0.2821 0.0096 0.5777 0.026 Uiso 1 1 calc R
C21 C 0.1322(4) 0.5188(3) 0.1489(2) 0.0224(7) Uani 1 1 d .
C20 C 0.4019(4) 0.6427(4) 0.2588(2) 0.0234(7) Uani 1 1 d .
C4 C 0.4008(4) 0.1715(4) 0.3309(3) 0.0274(7) Uani 1 1 d .
H4 H 0.4925 0.1379 0.3335 0.033 Uiso 1 1 calc R
C3 C 0.2539(4) 0.1310(4) 0.2516(2) 0.0257(7) Uani 1 1 d .
H3 H 0.2299 0.0660 0.1918 0.031 Uiso 1 1 calc R
C8 C 0.0996(4) -0.1833(3) 0.3605(2) 0.0251(7) Uani 1 1 d .
H8 H 0.0886 -0.2448 0.3018 0.030 Uiso 1 1 calc R
C23 C 0.6700(4) 0.1656(3) -0.0409(2) 0.0231(7) Uani 1 1 d .
N1 N 0.4660(4) 0.7353(4) 0.3264(2) 0.0387(7) Uani 1 1 d .
N2 N -0.0052(3) 0.5098(3) 0.1309(2) 0.0311(7) Uani 1 1 d .
N3 N 0.3364(4) -0.0509(4) -0.2163(2) 0.0392(8) Uani 1 1 d .
N4 N 0.8063(4) 0.1724(3) -0.0217(2) 0.0354(7) 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'
S S 0.1246 0.1234 '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'
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
C3 Fe1 C10 159.90(12) . .
C3 Fe1 C9 122.94(13) . .
C10 Fe1 C9 40.40(12) . .
C3 Fe1 C4 40.22(13) . .
C10 Fe1 C4 123.97(13) . .
C9 Fe1 C4 105.45(13) . .
C3 Fe1 C8 106.32(13) . .
C10 Fe1 C8 68.08(12) . .
C9 Fe1 C8 40.53(13) . .
C4 Fe1 C8 118.54(13) . .
C3 Fe1 C2 40.66(12) . .
C10 Fe1 C2 157.92(13) . .
C9 Fe1 C2 161.09(13) . .
C4 Fe1 C2 67.80(13) . .
C8 Fe1 C2 125.68(13) . .
C3 Fe1 C7 121.16(12) . .
C10 Fe1 C7 67.83(12) . .
C9 Fe1 C7 67.66(13) . .
C4 Fe1 C7 154.23(13) . .
C8 Fe1 C7 40.10(12) . .
C2 Fe1 C7 110.26(12) . .
C3 Fe1 C5 67.62(13) . .
C10 Fe1 C5 108.20(13) . .
C9 Fe1 C5 119.34(13) . .
C4 Fe1 C5 40.04(13) . .
C8 Fe1 C5 153.36(12) . .
C2 Fe1 C5 67.65(12) . .
C7 Fe1 C5 165.12(12) . .
C3 Fe1 C6 157.10(12) . .
C10 Fe1 C6 40.42(11) . .
C9 Fe1 C6 67.54(12) . .
C4 Fe1 C6 162.46(12) . .
C8 Fe1 C6 67.36(12) . .
C2 Fe1 C6 123.85(12) . .
C7 Fe1 C6 39.90(11) . .
C5 Fe1 C6 127.96(12) . .
C3 Fe1 C1 67.28(12) . .
C10 Fe1 C1 123.02(12) . .
C9 Fe1 C1 155.44(13) . .
C4 Fe1 C1 66.89(13) . .
C8 Fe1 C1 163.88(12) . .
C2 Fe1 C1 39.96(12) . .
C7 Fe1 C1 129.25(12) . .
C5 Fe1 C1 39.81(12) . .
C6 Fe1 C1 112.40(12) . .
C1 S1 C11 102.12(16) . .
C17 C16 C15 122.7(3) . .
C17 C16 H16 118.6 . .
C15 C16 H16 118.6 . .
C7 C6 C10 107.1(3) . .
C7 C6 C6 126.4(3) . 2_556
C10 C6 C6 126.3(3) . 2_556
C7 C6 Fe1 68.90(17) . .
C10 C6 Fe1 67.90(16) . .
C6 C6 Fe1 124.1(3) 2_556 .
C13 C14 C15 122.2(3) . .
C13 C14 Cl1 117.5(2) . .
C15 C14 Cl1 120.3(2) . .
C18 C12 C17 125.9(3) . .
C18 C12 C13 119.0(3) . .
C17 C12 C13 115.1(3) . .
C16 C17 C12 122.1(3) . .
C16 C17 Cl2 118.0(2) . .
C12 C17 Cl2 119.9(2) . .
C14 C13 C12 122.7(3) . .
C14 C13 H13 118.7 . .
C12 C13 H13 118.7 . .
C2 C1 C5 107.9(3) . .
C2 C1 S1 129.6(2) . .
C5 C1 S1 122.5(2) . .
C2 C1 Fe1 68.27(16) . .
C5 C1 Fe1 68.99(16) . .
S1 C1 Fe1 127.47(16) . .
C19 C15 C16 118.9(3) . .
C19 C15 C14 125.9(3) . .
C16 C15 C14 115.1(3) . .
C12 C18 C20 127.9(3) . .
C12 C18 C21 119.5(3) . .
C20 C18 C21 112.6(3) . .
C8 C7 C6 108.7(3) . .
C8 C7 Fe1 69.51(17) . .
C6 C7 Fe1 71.20(17) . .
C8 C7 H7 125.7 . .
C6 C7 H7 125.7 . .
Fe1 C7 H7 125.2 . .
C10 C9 C8 108.1(3) . .
C10 C9 Fe1 69.67(17) . .
C8 C9 Fe1 69.93(17) . .
C10 C9 H9 126.0 . .
C8 C9 H9 126.0 . .
Fe1 C9 H9 126.0 . .
C1 C2 C3 107.7(3) . .
C1 C2 Fe1 71.77(17) . .
C3 C2 Fe1 69.29(17) . .
C1 C2 H2 126.2 . .
C3 C2 H2 126.2 . .
Fe1 C2 H2 124.4 . .
C15 C19 C23 120.4(3) . .
C15 C19 C22 127.8(3) . .
C23 C19 C22 111.8(3) . .
C4 C5 C1 107.8(3) . .
C4 C5 Fe1 69.18(17) . .
C1 C5 Fe1 71.20(17) . .
C4 C5 H5 126.1 . .
C1 C5 H5 126.1 . .
Fe1 C5 H5 125.1 . .
N3 C22 C19 172.7(4) . .
S1 C11 H11A 109.5 . .
S1 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
S1 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C9 C10 C6 108.2(3) . .
C9 C10 Fe1 69.93(17) . .
C6 C10 Fe1 71.68(16) . .
C9 C10 H10 125.9 . .
C6 C10 H10 125.9 . .
Fe1 C10 H10 124.1 . .
N2 C21 C18 178.3(3) . .
N1 C20 C18 172.9(3) . .
C3 C4 C5 108.7(3) . .
C3 C4 Fe1 69.66(17) . .
C5 C4 Fe1 70.78(17) . .
C3 C4 H4 125.7 . .
C5 C4 H4 125.7 . .
Fe1 C4 H4 125.5 . .
C4 C3 C2 107.9(3) . .
C4 C3 Fe1 70.11(18) . .
C2 C3 Fe1 70.05(17) . .
C4 C3 H3 126.1 . .
C2 C3 H3 126.1 . .
Fe1 C3 H3 125.4 . .
C7 C8 C9 107.9(3) . .
C7 C8 Fe1 70.39(17) . .
C9 C8 Fe1 69.54(17) . .
C7 C8 H8 126.1 . .
C9 C8 H8 126.1 . .
Fe1 C8 H8 125.6 . .
N4 C23 C19 178.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C3 2.054(3) .
Fe1 C10 2.054(3) .
Fe1 C9 2.058(3) .
Fe1 C4 2.060(3) .
Fe1 C8 2.063(3) .
Fe1 C2 2.064(3) .
Fe1 C7 2.074(3) .
Fe1 C5 2.081(3) .
Fe1 C6 2.105(3) .
Fe1 C1 2.110(3) .
Cl1 C14 1.726(3) .
Cl2 C17 1.726(3) .
S1 C1 1.745(3) .
S1 C11 1.800(3) .
C16 C17 1.358(4) .
C16 C15 1.430(4) .
C16 H16 0.9500 .
C6 C7 1.426(4) .
C6 C10 1.437(4) .
C6 C6 1.448(6) 2_556
C14 C13 1.350(4) .
C14 C15 1.440(4) .
C12 C18 1.400(4) .
C12 C17 1.435(4) .
C12 C13 1.438(4) .
C13 H13 0.9500 .
C1 C2 1.427(4) .
C1 C5 1.427(4) .
C15 C19 1.401(4) .
C18 C20 1.429(4) .
C18 C21 1.431(4) .
C7 C8 1.418(4) .
C7 H7 0.9500 .
C9 C10 1.420(4) .
C9 C8 1.427(5) .
C9 H9 0.9500 .
C2 C3 1.431(4) .
C2 H2 0.9500 .
C19 C23 1.433(4) .
C19 C22 1.435(4) .
C5 C4 1.418(5) .
C5 H5 0.9500 .
C22 N3 1.143(4) .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C10 H10 0.9500 .
C21 N2 1.150(4) .
C20 N1 1.149(4) .
C4 C3 1.415(5) .
C4 H4 0.9500 .
C3 H3 0.9500 .
C8 H8 0.9500 .
C23 N4 1.147(4) .
