#------------------------------------------------------------------------------
#$Date: 2016-03-24 03:11:53 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179618 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/82/4508274.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_4508274
loop_
_publ_author_name
'Mochida, Tomoyuki'
'Akasaka, Takahiro'
'Funasako, Yusuke'
'Nishio, Yutaka'
'Mori, Hatsumi'
_publ_section_title
;
 Crystal Architectures and Magnetic Properties of Alkylferrocenium Salts
 with FnTCNQ (n= 0, 2, 4): Effect of Substituents on the Self-Assembled
 Structures
;
_journal_issue                   10
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              4460
_journal_paper_doi               10.1021/cg400954x
_journal_volume                  13
_journal_year                    2013
_chemical_formula_sum            'C36 H22 Fe N8'
_chemical_formula_weight         622.47
_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                101.755(2)
_cell_angle_beta                 93.869(2)
_cell_angle_gamma                94.593(2)
_cell_formula_units_Z            1
_cell_length_a                   7.5255(6)
_cell_length_b                   7.6535(6)
_cell_length_c                   13.4176(11)
_cell_measurement_reflns_used    3250
_cell_measurement_temperature    273
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.73
_cell_volume                     751.38(10)
_computing_cell_refinement       'APEX2 (Bruker AXS, 2006)'
_computing_data_collection       'APEX2 (Bruker AXS, 2006)'
_computing_data_reduction        'SAINT (Bruker AXS, 2004)'
_computing_molecular_graphics    'XSHEL (Bruker AXS,2002)'
_computing_publication_material  'XCIF (Bruker AXS, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      273
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker APEXII CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Bruker Helios multilayer confocal mirror'
_diffrn_radiation_source         'Bruker TXS fine-focus rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0154
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5633
_diffrn_reflns_theta_full        28.32
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.56
_exptl_absorpt_coefficient_mu    0.542
_exptl_absorpt_correction_T_max  0.9478
_exptl_absorpt_correction_T_min  0.8123
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
;
SADABS Sheldrick 1996
;
_exptl_crystal_colour            dark-green
_exptl_crystal_density_diffrn    1.376
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             320
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.841
_refine_diff_density_min         -0.260
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     282
_refine_ls_number_reflns         3679
_refine_ls_number_restraints     277
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_gt           0.0434
_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)+(0.0668P)²+0.1598P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1133
_refine_ls_wR_factor_ref         0.1173
_reflns_number_gt                3354
_reflns_number_total             3679
_reflns_threshold_expression     >2σ(I)
_cod_data_source_file            cg400954x_si_002.cif
_cod_data_source_block           9-Me2F0
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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 
;
_cod_database_code               4508274
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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1A C 0.0124(10) 0.7215(11) -0.0350(6) 0.0450(13) Uani 0.560(7) 1 d PU A 1
C2A C 0.1236(8) 0.7966(7) 0.0546(5) 0.0500(11) Uani 0.560(7) 1 d PU A 1
H2A H 0.2460 0.7880 0.0632 0.060 Uiso 0.560(7) 1 calc PR A 1
C3A C 0.0223(10) 0.8855(6) 0.1283(4) 0.0554(11) Uani 0.560(7) 1 d PU A 1
H3A H 0.0638 0.9484 0.1936 0.066 Uiso 0.560(7) 1 calc PR A 1
C4A C -0.1581(9) 0.8614(8) 0.0839(6) 0.0527(14) Uani 0.560(7) 1 d PU A 1
H4A H -0.2562 0.9036 0.1165 0.063 Uiso 0.560(7) 1 calc PR A 1
C5A C -0.1636(7) 0.7643(7) -0.0166(5) 0.0515(12) Uani 0.560(7) 1 d PU A 1
H5A H -0.2645 0.7334 -0.0628 0.062 Uiso 0.560(7) 1 calc PR A 1
C6A C 0.114(3) 0.6187(15) -0.1191(12) 0.054(3) Uani 0.307(17) 1 d PU A 1
H6A1 H 0.2387 0.6280 -0.0960 0.081 Uiso 0.307(17) 1 calc PR A 1
H6A2 H 0.1002 0.6686 -0.1789 0.081 Uiso 0.307(17) 1 calc PR A 1
H6A3 H 0.0673 0.4949 -0.1352 0.081 Uiso 0.307(17) 1 calc PR A 1
C7A C 0.033(3) 0.6114(15) -0.1390(11) 0.057(3) Uani 0.263(18) 1 d PU A 1
H7A1 H 0.1561 0.5895 -0.1446 0.085 Uiso 0.263(18) 1 calc PR A 1
H7A2 H -0.0046 0.6750 -0.1902 0.085 Uiso 0.263(18) 1 calc PR A 1
H7A3 H -0.0395 0.4991 -0.1488 0.085 Uiso 0.263(18) 1 calc PR A 1
C1B C 0.0643(12) 0.7317(14) -0.0152(8) 0.0451(16) Uani 0.440(7) 1 d PU A 2
C2B C 0.0776(10) 0.8249(9) 0.0871(6) 0.0461(13) Uani 0.440(7) 1 d PU A 2
H2B H 0.1820 0.8459 0.1307 0.055 Uiso 0.440(7) 1 calc PR A 2
C3B C -0.0873(14) 0.8813(9) 0.1141(5) 0.0503(15) Uani 0.440(7) 1 d PU A 2
H3B H -0.1128 0.9442 0.1776 0.060 Uiso 0.440(7) 1 calc PR A 2
C4B C -0.2068(9) 0.8247(10) 0.0270(8) 0.0571(15) Uani 0.440(7) 1 d PU A 2
H4B H -0.3271 0.8444 0.0224 0.069 Uiso 0.440(7) 1 calc PR A 2
C5B C -0.1156(13) 0.7334(9) -0.0525(6) 0.0569(15) Uani 0.440(7) 1 d PU A 2
H5B H -0.1650 0.6826 -0.1185 0.068 Uiso 0.440(7) 1 calc PR A 2
C6B C 0.263(3) 0.683(3) -0.0388(19) 0.063(4) Uani 0.161(12) 1 d PU A 2
H6B1 H 0.2623 0.6194 -0.1084 0.095 Uiso 0.161(12) 1 calc PR A 2
H6B2 H 0.3046 0.6094 0.0062 0.095 Uiso 0.161(12) 1 calc PR A 2
H6B3 H 0.3421 0.7915 -0.0284 0.095 Uiso 0.161(12) 1 calc PR A 2
C7B C 0.194(3) 0.6441(16) -0.0819(15) 0.059(3) Uani 0.268(14) 1 d PU A 2
H7B1 H 0.1349 0.5938 -0.1485 0.089 Uiso 0.268(14) 1 calc PR A 2
H7B2 H 0.2407 0.5505 -0.0531 0.089 Uiso 0.268(14) 1 calc PR A 2
H7B3 H 0.2899 0.7310 -0.0875 0.089 Uiso 0.268(14) 1 calc PR A 2
Fe1 Fe 0.0000 1.0000 0.0000 0.04037(13) Uani 1 2 d S . .
C8 C 0.5305(2) 0.6669(2) 0.25438(13) 0.0412(4) Uani 1 1 d . . .
C9 C 0.8220(2) 0.7243(2) 0.34895(13) 0.0388(3) Uani 1 1 d . . .
C10 C 0.6381(2) 0.7599(2) 0.34412(12) 0.0336(3) Uani 1 1 d . . .
C11 C 0.57023(18) 0.87911(18) 0.42110(11) 0.0301(3) Uani 1 1 d . . .
C12 C 0.38484(18) 0.91339(19) 0.41447(11) 0.0319(3) Uani 1 1 d . . .
H12 H 0.3096 0.8546 0.3577 0.038 Uiso 1 1 calc R . .
C13 C 0.68128(18) 0.97067(19) 0.51080(12) 0.0320(3) Uani 1 1 d . . .
H13 H 0.8010 0.9495 0.5174 0.038 Uiso 1 1 calc R . .
C14 C 0.68090(18) 0.4738(2) 0.51272(12) 0.0325(3) Uani 1 1 d . . .
H14 H 0.8012 0.4554 0.5210 0.039 Uiso 1 1 calc R . .
C15 C 0.39060(18) 0.41142(19) 0.41333(11) 0.0320(3) Uani 1 1 d . . .
H15 H 0.3183 0.3516 0.3556 0.038 Uiso 1 1 calc R . .
C16 C 0.57521(18) 0.38093(19) 0.42262(11) 0.0304(3) Uani 1 1 d . . .
C17 C 0.64862(19) 0.26024(19) 0.34639(11) 0.0322(3) Uani 1 1 d . . .
C18 C 0.8309(2) 0.2242(2) 0.35465(12) 0.0372(3) Uani 1 1 d . . .
C19 C 0.5461(2) 0.1647(2) 0.25647(13) 0.0386(3) Uani 1 1 d . . .
N1 N 0.4463(3) 0.5910(3) 0.18228(14) 0.0632(5) Uani 1 1 d . . .
N2 N 0.9681(2) 0.6939(3) 0.35065(15) 0.0576(4) Uani 1 1 d . . .
N3 N 0.9761(2) 0.1897(3) 0.35869(14) 0.0551(4) Uani 1 1 d . . .
N4 N 0.4678(2) 0.0843(3) 0.18322(13) 0.0592(4) 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'
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
C2A C1A C5A 107.5(6) .
C2A C1A C7A 137.1(12) .
C5A C1A C7A 115.4(11) .
C2A C1A C6A 112.6(12) .
C5A C1A C6A 139.9(12) .
C7A C1A C6A 24.5(6) .
C3A C2A C1A 109.5(6) .
C3A C2A H2A 125.2 .
C1A C2A H2A 125.2 .
C2A C3A C4A 106.5(5) .
C2A C3A H3A 126.8 .
C4A C3A H3A 126.8 .
C5A C4A C3A 109.0(5) .
C5A C4A H4A 125.5 .
C3A C4A H4A 125.5 .
C4A C5A C1A 107.4(5) .
C4A C5A H5A 126.3 .
C1A C5A H5A 126.3 .
C1A C6A H6A1 109.5 .
C1A C6A H6A2 109.5 .
H6A1 C6A H6A2 109.5 .
C1A C6A H6A3 109.5 .
H6A1 C6A H6A3 109.5 .
H6A2 C6A H6A3 109.5 .
C1A C7A H7A1 109.5 .
C1A C7A H7A2 109.5 .
H7A1 C7A H7A2 109.5 .
C1A C7A H7A3 109.5 .
H7A1 C7A H7A3 109.5 .
H7A2 C7A H7A3 109.5 .
C2B C1B C5B 105.8(8) .
C2B C1B C7B 133.4(13) .
C5B C1B C7B 120.8(13) .
C2B C1B C6B 105.9(12) .
C5B C1B C6B 148.1(13) .
C7B C1B C6B 27.7(8) .
C3B C2B C1B 110.5(7) .
C3B C2B H2B 124.7 .
C1B C2B H2B 124.7 .
C2B C3B C4B 106.5(6) .
C2B C3B H3B 126.7 .
C4B C3B H3B 126.7 .
C3B C4B C5B 108.9(8) .
C3B C4B H4B 125.6 .
C5B C4B H4B 125.6 .
C4B C5B C1B 108.3(8) .
C4B C5B H5B 125.9 .
C1B C5B H5B 125.9 .
C1B C6B H6B1 109.5 .
C1B C6B H6B2 109.5 .
H6B1 C6B H6B2 109.5 .
C1B C6B H6B3 109.5 .
H6B1 C6B H6B3 109.5 .
H6B2 C6B H6B3 109.5 .
C1B C7B H7B1 109.5 .
C1B C7B H7B2 109.5 .
H7B1 C7B H7B2 109.5 .
C1B C7B H7B3 109.5 .
H7B1 C7B H7B3 109.5 .
H7B2 C7B H7B3 109.5 .
N1 C8 C10 179.05(19) .
N2 C9 C10 178.50(19) .
C11 C10 C8 122.39(14) .
C11 C10 C9 121.92(14) .
C8 C10 C9 115.68(14) .
C10 C11 C13 121.31(13) .
C10 C11 C12 121.00(13) .
C13 C11 C12 117.69(13) .
C13 C12 C11 121.06(13) 2_676
C13 C12 H12 119.5 2_676
C11 C12 H12 119.5 .
C12 C13 C11 121.25(13) 2_676
C12 C13 H13 119.4 2_676
C11 C13 H13 119.4 .
C15 C14 C16 121.23(13) 2_666
C15 C14 H14 119.4 2_666
C16 C14 H14 119.4 .
C14 C15 C16 121.10(13) 2_666
C14 C15 H15 119.5 2_666
C16 C15 H15 119.5 .
C17 C16 C14 121.31(13) .
C17 C16 C15 121.01(13) .
C14 C16 C15 117.67(13) .
C16 C17 C19 122.49(13) .
C16 C17 C18 122.24(13) .
C19 C17 C18 115.27(13) .
N3 C18 C17 177.56(18) .
N4 C19 C17 177.82(18) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1A C2A 1.408(8) .
C1A C5A 1.416(9) .
C1A C7A 1.501(13) .
C1A C6A 1.525(12) .
C2A C3A 1.390(7) .
C2A H2A 0.9300 .
C3A C4A 1.428(8) .
C3A H3A 0.9300 .
C4A C5A 1.396(8) .
C4A H4A 0.9300 .
C5A H5A 0.9300 .
C6A H6A1 0.9600 .
C6A H6A2 0.9600 .
C6A H6A3 0.9600 .
C7A H7A1 0.9600 .
C7A H7A2 0.9600 .
C7A H7A3 0.9600 .
C1B C2B 1.405(11) .
C1B C5B 1.413(10) .
C1B C7B 1.476(14) .
C1B C6B 1.61(2) .
C2B C3B 1.393(10) .
C2B H2B 0.9300 .
C3B C4B 1.397(10) .
C3B H3B 0.9300 .
C4B C5B 1.404(10) .
C4B H4B 0.9300 .
C5B H5B 0.9300 .
C6B H6B1 0.9600 .
C6B H6B2 0.9600 .
C6B H6B3 0.9600 .
C7B H7B1 0.9600 .
C7B H7B2 0.9600 .
C7B H7B3 0.9600 .
C8 N1 1.142(2) .
C8 C10 1.428(2) .
C9 N2 1.141(2) .
C9 C10 1.431(2) .
C10 C11 1.387(2) .
C11 C13 1.437(2) .
C11 C12 1.4404(19) .
C12 C13 1.348(2) 2_676
C12 H12 0.9300 .
C13 C12 1.348(2) 2_676
C13 H13 0.9300 .
C14 C15 1.356(2) 2_666
C14 C16 1.424(2) .
C14 H14 0.9300 .
C15 C14 1.356(2) 2_666
C15 C16 1.4285(19) .
C15 H15 0.9300 .
C16 C17 1.406(2) .
C17 C19 1.418(2) .
C17 C18 1.422(2) .
C18 N3 1.145(2) .
C19 N4 1.144(2) .
