#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:47:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179424 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/21/4332166.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_4332166
loop_
_publ_author_name
'Armentano, Donatella'
'De Munno, Giovanni'
'Guerra, Francesca'
'Julve, Miguel'
'Lloret, Francesc'
_publ_section_title
;
 Ligand Effects on the Structures of Extended Networks of
 Dicyanamide-Containing Transition-Metal Ions
;
_journal_issue                   12
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4626
_journal_page_last               4636
_journal_paper_doi               10.1021/ic060044u
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C18 H12 Fe N8'
_chemical_formula_weight         396.21
_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                 101.4210(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.9810(3)
_cell_length_b                   11.4061(3)
_cell_length_c                   13.9694(4)
_cell_measurement_reflns_used    8067
_cell_measurement_temperature    293(2)
_cell_volume                     1715.03(8)
_computing_cell_refinement       'Bruker-Nonius SAINT'
_computing_data_collection       'Bruker-Nonius SAINT'
_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_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0296
_diffrn_reflns_av_sigmaI/netI    0.0251
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            30561
_diffrn_reflns_theta_full        30.71
_diffrn_reflns_theta_max         30.71
_diffrn_reflns_theta_min         1.89
_exptl_absorpt_coefficient_mu    0.901
_exptl_absorpt_correction_T_max  0.8547
_exptl_absorpt_correction_T_min  0.7739
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.534
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plates
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.268
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         5297
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0545
_refine_ls_R_factor_gt           0.0337
_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)+(0.0625P)²+0.1009P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0915
_refine_ls_wR_factor_ref         0.1105
_reflns_number_gt                3826
_reflns_number_total             5297
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060044usup5.cif
_cod_data_source_block           6
_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 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4332166
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 0.159670(19) 0.08516(2) 0.746410(15) 0.03729(9) Uani 1 1 d .
N1 N 0.24412(12) -0.08032(12) 0.80125(10) 0.0388(3) Uani 1 1 d .
N2 N 0.34910(12) 0.13198(13) 0.81772(9) 0.0373(3) Uani 1 1 d .
C1 C 0.19062(16) -0.18557(17) 0.79127(13) 0.0471(4) Uani 1 1 d .
H1 H 0.1060 -0.1903 0.7653 0.056 Uiso 1 1 calc R
C2 C 0.25614(18) -0.28874(17) 0.81816(14) 0.0526(4) Uani 1 1 d .
H2 H 0.2146 -0.3602 0.8096 0.063 Uiso 1 1 calc R
C3 C 0.38079(18) -0.28659(16) 0.85701(13) 0.0479(4) Uani 1 1 d .
C4 C 0.44062(15) -0.17563(16) 0.86844(11) 0.0423(4) Uani 1 1 d .
C5 C 0.57102(16) -0.16009(18) 0.90689(13) 0.0504(4) Uani 1 1 d .
H5 H 0.6204 -0.2254 0.9264 0.061 Uiso 1 1 calc R
C6 C 0.62325(16) -0.05255(19) 0.91528(13) 0.0502(4) Uani 1 1 d .
H6 H 0.7079 -0.0459 0.9407 0.060 Uiso 1 1 calc R
C7 C 0.55286(15) 0.05162(16) 0.88643(11) 0.0405(3) Uani 1 1 d .
C8 C 0.60476(15) 0.16549(18) 0.89373(12) 0.0466(4) Uani 1 1 d .
C9 C 0.52566(18) 0.25774(17) 0.86426(13) 0.0501(4) Uani 1 1 d .
H9 H 0.5564 0.3340 0.8692 0.060 Uiso 1 1 calc R
C10 C 0.39960(17) 0.23817(16) 0.82693(12) 0.0447(4) Uani 1 1 d .
H10 H 0.3487 0.3025 0.8076 0.054 Uiso 1 1 calc R
C11 C 0.42438(13) 0.03935(15) 0.84798(10) 0.0356(3) Uani 1 1 d .
C12 C 0.36831(14) -0.07528(14) 0.83964(11) 0.0358(3) Uani 1 1 d .
C13 C 0.4520(2) -0.39809(19) 0.88571(19) 0.0671(6) Uani 1 1 d .
H13A H 0.3967 -0.4639 0.8724 0.101 Uiso 1 1 calc R
H13B H 0.4880 -0.3959 0.9542 0.101 Uiso 1 1 calc R
H13C H 0.5167 -0.4056 0.8489 0.101 Uiso 1 1 calc R
C14 C 0.74176(17) 0.1851(2) 0.93162(15) 0.0628(6) Uani 1 1 d .
H14A H 0.7597 0.2674 0.9305 0.094 Uiso 1 1 calc R
H14B H 0.7886 0.1439 0.8911 0.094 Uiso 1 1 calc R
H14C H 0.7641 0.1565 0.9974 0.094 Uiso 1 1 calc R
N3 N 0.11942(15) 0.24962(17) 0.67758(12) 0.0594(4) Uani 1 1 d .
C15 C 0.08512(14) 0.30184(17) 0.60775(12) 0.0434(4) Uani 1 1 d .
N4 N 0.03820(17) 0.3694(2) 0.53570(12) 0.0686(5) Uani 1 1 d .
C16 C 0.06912(15) 0.36696(16) 0.45116(12) 0.0420(4) Uani 1 1 d .
N5 N 0.08892(14) 0.37410(15) 0.37382(11) 0.0492(4) Uani 1 1 d .
N6 N 0.23710(17) 0.03763(19) 0.61097(12) 0.0644(5) Uani 1 1 d .
C17 C 0.21094(14) 0.04935(16) 0.52820(12) 0.0408(3) Uani 1 1 d .
N7 N 0.19161(16) 0.06910(18) 0.43510(12) 0.0665(5) Uani 1 1 d .
C18 C 0.09069(16) 0.03168(18) 0.37931(12) 0.0474(4) Uani 1 1 d .
N8 N 0.00645(14) -0.00011(16) 0.32328(11) 0.0572(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
_geom_angle_site_symmetry_3
N3 Fe1 N8 96.52(7) . 3_556
N3 Fe1 N5 96.23(7) . 4_566
N8 Fe1 N5 93.46(6) 3_556 4_566
N3 Fe1 N1 165.13(6) . .
N8 Fe1 N1 91.87(6) 3_556 .
N5 Fe1 N1 95.49(6) 4_566 .
N3 Fe1 N2 94.87(6) . .
N8 Fe1 N2 166.68(6) 3_556 .
N5 Fe1 N2 92.15(5) 4_566 .
N1 Fe1 N2 75.56(5) . .
N3 Fe1 N6 84.99(7) . .
N8 Fe1 N6 86.49(6) 3_556 .
N5 Fe1 N6 178.78(7) 4_566 .
N1 Fe1 N6 83.29(6) . .
N2 Fe1 N6 87.64(6) . .
C1 N1 C12 117.72(14) . .
C1 N1 Fe1 126.66(11) . .
C12 N1 Fe1 115.17(10) . .
C10 N2 C11 117.60(14) . .
C10 N2 Fe1 127.46(11) . .
C11 N2 Fe1 114.69(11) . .
N1 C1 C2 122.70(17) . .
C3 C2 C1 120.98(18) . .
C2 C3 C4 117.67(16) . .
C2 C3 C13 121.1(2) . .
C4 C3 C13 121.24(18) . .
C12 C4 C3 118.09(16) . .
C12 C4 C5 118.10(17) . .
C3 C4 C5 123.81(16) . .
C6 C5 C4 121.30(16) . .
C5 C6 C7 122.25(16) . .
C11 C7 C8 118.43(16) . .
C11 C7 C6 117.87(17) . .
C8 C7 C6 123.70(15) . .
C9 C8 C7 117.38(15) . .
C9 C8 C14 121.21(18) . .
C7 C8 C14 121.41(18) . .
C8 C9 C10 120.67(17) . .
N2 C10 C9 123.08(16) . .
N2 C11 C7 122.83(16) . .
N2 C11 C12 117.23(13) . .
C7 C11 C12 119.95(15) . .
N1 C12 C4 122.84(15) . .
N1 C12 C11 116.63(13) . .
C4 C12 C11 120.52(14) . .
C15 N3 Fe1 148.82(18) . .
N3 C15 N4 172.3(2) . .
C15 N4 C16 124.31(17) . .
N5 C16 N4 173.3(2) . .
C16 N5 Fe1 166.37(16) . 4_565
C17 N6 Fe1 138.50(17) . .
N6 C17 N7 174.1(2) . .
C18 N7 C17 119.85(17) . .
N8 C18 N7 174.1(2) . .
C18 N8 Fe1 164.01(16) . 3_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 N3 2.1143(17) .
Fe1 N8 2.1244(15) 3_556
Fe1 N5 2.1295(15) 4_566
Fe1 N1 2.1744(14) .
Fe1 N2 2.1871(13) .
Fe1 N6 2.2878(18) .
N1 C1 1.332(2) .
N1 C12 1.364(2) .
N2 C10 1.328(2) .
N2 C11 1.356(2) .
C1 C2 1.392(3) .
C2 C3 1.369(3) .
C3 C4 1.420(3) .
C3 C13 1.505(3) .
C4 C12 1.406(2) .
C4 C5 1.437(2) .
C5 C6 1.349(3) .
C6 C7 1.431(3) .
C7 C11 1.414(2) .
C7 C8 1.414(3) .
C8 C9 1.375(3) .
C8 C14 1.509(2) .
C9 C10 1.397(2) .
C11 C12 1.440(2) .
N3 C15 1.141(2) .
C15 N4 1.291(2) .
N4 C16 1.292(2) .
C16 N5 1.146(2) .
N5 Fe1 2.1295(15) 4_565
N6 C17 1.143(2) .
C17 N7 1.295(2) .
N7 C18 1.295(2) .
C18 N8 1.146(2) .
N8 Fe1 2.1244(15) 3_556
