#------------------------------------------------------------------------------
#$Date: 2016-03-23 20:47:22 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179424 $
#$URL: svn://www.crystallography.net/cod/cif/4/33/21/4332162.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_4332162
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            'C16 H8 Fe N8'
_chemical_formula_weight         368.15
_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                 101.062(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1388(6)
_cell_length_b                   10.9373(7)
_cell_length_c                   14.2059(7)
_cell_measurement_reflns_used    5054
_cell_measurement_temperature    293(2)
_cell_volume                     1546.04(16)
_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 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0256
_diffrn_reflns_av_sigmaI/netI    0.0174
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            28841
_diffrn_reflns_theta_full        28.15
_diffrn_reflns_theta_max         28.15
_diffrn_reflns_theta_min         2.37
_exptl_absorpt_coefficient_mu    0.992
_exptl_absorpt_correction_T_max  0.9614
_exptl_absorpt_correction_T_min  0.8262
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.582
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             744
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.112
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     226
_refine_ls_number_reflns         3777
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.112
_refine_ls_R_factor_all          0.0387
_refine_ls_R_factor_gt           0.0280
_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)+(0.0434P)²+0.1663P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0793
_refine_ls_wR_factor_ref         0.0825
_reflns_number_gt                3008
_reflns_number_total             3777
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060044usup1.cif
_cod_data_source_block           2
_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_cell_volume        1546.04(15)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4332162
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 0.15788(2) 0.11843(2) 0.738331(14) 0.04111(9) Uani 1 1 d .
N1 N 0.26370(12) -0.04863(12) 0.79162(9) 0.0420(3) Uani 1 1 d .
N2 N 0.35107(12) 0.18371(12) 0.81381(8) 0.0421(3) Uani 1 1 d .
C1 C 0.22036(17) -0.16270(17) 0.77949(12) 0.0524(4) Uani 1 1 d .
H1 H 0.1319 -0.1761 0.7490 0.063 Uiso 1 1 calc R
C2 C 0.3010(2) -0.26388(18) 0.81018(14) 0.0623(5) Uani 1 1 d .
H2 H 0.2666 -0.3426 0.7997 0.075 Uiso 1 1 calc R
C3 C 0.4307(2) -0.24622(18) 0.85563(14) 0.0613(5) Uani 1 1 d .
H3 H 0.4853 -0.3128 0.8771 0.074 Uiso 1 1 calc R
C4 C 0.48111(17) -0.12692(16) 0.86972(12) 0.0495(4) Uani 1 1 d .
C5 C 0.61523(18) -0.0985(2) 0.91759(13) 0.0606(5) Uani 1 1 d .
H5 H 0.6740 -0.1619 0.9402 0.073 Uiso 1 1 calc R
C6 C 0.65775(16) 0.0169(2) 0.93051(12) 0.0619(5) Uani 1 1 d .
H6 H 0.7454 0.0320 0.9621 0.074 Uiso 1 1 calc R
C7 C 0.57191(16) 0.11769(17) 0.89705(11) 0.0507(4) Uani 1 1 d .
C8 C 0.60898(18) 0.2410(2) 0.91063(13) 0.0629(5) Uani 1 1 d .
H8 H 0.6950 0.2614 0.9426 0.075 Uiso 1 1 calc R
C9 C 0.5200(2) 0.3303(2) 0.87732(14) 0.0652(5) Uani 1 1 d .
H9 H 0.5441 0.4121 0.8869 0.078 Uiso 1 1 calc R
C10 C 0.39116(18) 0.29864(16) 0.82830(12) 0.0534(4) Uani 1 1 d .
H10 H 0.3313 0.3609 0.8049 0.064 Uiso 1 1 calc R
C11 C 0.43955(14) 0.09330(15) 0.84842(10) 0.0410(3) Uani 1 1 d .
C12 C 0.39400(14) -0.03041(15) 0.83627(10) 0.0405(3) Uani 1 1 d .
N3 N 0.09297(15) 0.28875(15) 0.67024(10) 0.0579(4) Uani 1 1 d .
C13 C 0.04425(15) 0.31380(16) 0.59314(12) 0.0484(4) Uani 1 1 d .
N4 N -0.02246(15) 0.3429(2) 0.50888(11) 0.0741(5) Uani 1 1 d .
C14 C 0.03389(15) 0.34709(16) 0.43381(11) 0.0459(4) Uani 1 1 d .
N5 N 0.07100(14) 0.35269(14) 0.36298(10) 0.0519(3) Uani 1 1 d .
N6 N 0.24864(15) 0.08613(15) 0.60760(10) 0.0579(4) Uani 1 1 d .
C15 C 0.22972(14) 0.05434(14) 0.52998(11) 0.0408(3) Uani 1 1 d .
N7 N 0.22373(14) 0.01678(19) 0.44289(11) 0.0739(5) Uani 1 1 d .
C16 C 0.10803(16) -0.00210(17) 0.38735(11) 0.0503(4) Uani 1 1 d .
N8 N 0.01408(15) -0.02355(16) 0.33163(11) 0.0627(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
N8 Fe1 N3 93.47(6) 3_556 .
N8 Fe1 N5 91.62(6) 3_556 4_566
N3 Fe1 N5 96.05(6) . 4_566
N8 Fe1 N2 169.69(6) 3_556 .
N3 Fe1 N2 96.15(6) . .
N5 Fe1 N2 91.05(5) 4_566 .
N8 Fe1 N1 93.36(6) 3_556 .
N3 Fe1 N1 166.72(5) . .
N5 Fe1 N1 95.13(5) 4_566 .
N2 Fe1 N1 76.48(5) . .
N8 Fe1 N6 88.04(6) 3_556 .
N3 Fe1 N6 84.43(6) . .
N5 Fe1 N6 179.43(6) 4_566 .
N2 Fe1 N6 89.21(5) . .
N1 Fe1 N6 84.44(5) . .
C1 N1 C12 117.75(14) . .
C1 N1 Fe1 128.04(11) . .
C12 N1 Fe1 114.00(10) . .
C10 N2 C11 118.14(14) . .
C10 N2 Fe1 127.66(12) . .
C11 N2 Fe1 114.19(10) . .
N1 C1 C2 123.18(16) . .
C3 C2 C1 119.34(18) . .
C2 C3 C4 119.46(17) . .
C12 C4 C3 117.68(16) . .
C12 C4 C5 118.50(17) . .
C3 C4 C5 123.81(17) . .
C6 C5 C4 121.47(17) . .
C5 C6 C7 121.60(16) . .
C8 C7 C11 116.94(17) . .
C8 C7 C6 124.48(16) . .
C11 C7 C6 118.57(16) . .
C9 C8 C7 120.19(16) . .
C8 C9 C10 119.45(18) . .
N2 C10 C9 122.74(18) . .
N2 C11 C7 122.53(15) . .
N2 C11 C12 117.94(13) . .
C7 C11 C12 119.51(15) . .
N1 C12 C4 122.59(15) . .
N1 C12 C11 117.09(14) . .
C4 C12 C11 120.31(14) . .
C13 N3 Fe1 132.72(15) . .
N3 C13 N4 174.14(17) . .
C13 N4 C14 122.07(14) . .
N5 C14 N4 173.34(17) . .
C14 N5 Fe1 172.59(15) . 4_565
C15 N6 Fe1 145.88(13) . .
N6 C15 N7 173.09(16) . .
C15 N7 C16 120.18(15) . .
N8 C16 N7 172.62(18) . .
C16 N8 Fe1 159.13(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 N8 2.1070(14) 3_556
Fe1 N3 2.1435(15) .
Fe1 N5 2.1470(14) 4_566
Fe1 N2 2.1657(12) .
Fe1 N1 2.1797(13) .
Fe1 N6 2.2531(15) .
N1 C1 1.323(2) .
N1 C12 1.3658(18) .
N2 C10 1.325(2) .
N2 C11 1.362(2) .
C1 C2 1.395(3) .
C2 C3 1.363(3) .
C3 C4 1.402(3) .
C4 C12 1.400(2) .
C4 C5 1.433(3) .
C5 C6 1.335(3) .
C6 C7 1.428(3) .
C7 C8 1.404(3) .
C7 C11 1.412(2) .
C8 C9 1.352(3) .
C9 C10 1.401(3) .
C11 C12 1.429(2) .
N3 C13 1.145(2) .
C13 N4 1.297(2) .
N4 C14 1.304(2) .
C14 N5 1.141(2) .
N5 Fe1 2.1470(14) 4_565
N6 C15 1.1368(19) .
C15 N7 1.294(2) .
N7 C16 1.298(2) .
C16 N8 1.140(2) .
N8 Fe1 2.1070(14) 3_556
