#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/91/1519166.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_1519166
loop_
_publ_author_name
'Butler, Ian. R.'
'Coles, Simon J.'
'Hursthouse, Michael B.'
_publ_section_title
;
 C34H28FeP2
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              760
_journal_year                    1996
_chemical_formula_sum            'C34 H28 Fe P2'
_chemical_formula_weight         554.35
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 101.283(11)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.6164(4)
_cell_length_b                   18.419(2)
_cell_length_c                   8.7071(7)
_cell_measurement_temperature    150(2)
_cell_volume                     1355.2(2)
_computing_structure_refinement  'SHELXL-92 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1434
_diffrn_reflns_av_sigmaI/netI    0.1489
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5442
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         2.21
_exptl_absorpt_coefficient_mu    0.696
_exptl_crystal_density_diffrn    1.359
_exptl_crystal_F_000             576
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.518
_refine_diff_density_min         -0.402
_refine_diff_density_rms         0.080
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.909
_refine_ls_goodness_of_fit_obs   1.058
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         1962
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_restrained_S_obs      1.058
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_obs          0.0457
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w=1/[\s^2^(Fo^2^)+(0.0255P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_wR_factor_all         0.1176
_refine_ls_wR_factor_obs         0.0992
_reflns_number_observed          1398
_reflns_number_total             1969
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            eCrystal-760.cif
_cod_data_source_block           s92
_cod_depositor_comments
;
Citation :
Butler, Ian. R. and Coles, Simon J. and Hursthouse, Michael B. (1996) 
University of Southampton, Crystal Structure Report Archive. 

More at:
http://ecrystals.chem.soton.ac.uk/760/

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to the built-in table from CIF Core dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 3105 2015-03-04 15:46:00Z robertas 
;
_cod_original_cell_volume        1355.1(2)
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               1519166
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Fe1 Fe 0.5000 0.5000 0.0000 0.0277(3) Uani 1 d S .
P1 P 0.61421(11) 0.36397(6) 0.27242(12) 0.0273(3) Uani 1 d . .
C1 C 0.5182(4) 0.5178(2) 0.2323(4) 0.0281(10) Uani 1 d . .
H1 H 0.4344(4) 0.5167(2) 0.2852(4) 0.034 Uiso 1 calc R .
C2 C 0.5707(5) 0.5793(2) 0.1642(5) 0.0408(11) Uani 1 d . .
H2 H 0.5295(5) 0.6259(2) 0.1657(5) 0.049 Uiso 1 calc R .
C3 C 0.6962(5) 0.5588(3) 0.0931(4) 0.0411(12) Uani 1 d . .
H3 H 0.7519(5) 0.5892(3) 0.0380(4) 0.049 Uiso 1 calc R .
C4 C 0.7236(4) 0.4848(3) 0.1191(4) 0.0353(11) Uani 1 d . .
H4 H 0.8010(4) 0.4576(3) 0.0844(4) 0.042 Uiso 1 calc R .
C5 C 0.6121(4) 0.4572(2) 0.2086(4) 0.0268(9) Uani 1 d . .
C6 C 0.8100(4) 0.4342(2) 0.5298(4) 0.0259(9) Uani 1 d . .
H6 H 0.8181(4) 0.4719(2) 0.4607(4) 0.031 Uiso 1 calc R .
C7 C 0.8938(4) 0.4378(2) 0.6832(4) 0.0317(10) Uani 1 d . .
H7 H 0.9567(4) 0.4780(2) 0.7161(4) 0.038 Uiso 1 calc R .
C8 C 0.8844(4) 0.3824(2) 0.7865(5) 0.0328(10) Uani 1 d . .
H8 H 0.9404(4) 0.3849(2) 0.8891(5) 0.039 Uiso 1 calc R .
C9 C 0.7902(4) 0.3225(2) 0.7356(5) 0.0361(10) Uani 1 d . .
H9 H 0.7824(4) 0.2849(2) 0.8050(5) 0.043 Uiso 1 calc R .
C10 C 0.7082(4) 0.3185(2) 0.5834(4) 0.0336(10) Uani 1 d . .
H10 H 0.6480(4) 0.2774(2) 0.5504(4) 0.040 Uiso 1 calc R .
C11 C 0.7139(4) 0.3746(2) 0.4786(4) 0.0236(9) Uani 1 d . .
C12 C 0.4102(4) 0.3474(2) 0.2939(4) 0.0236(9) Uani 1 d . .
C13 C 0.3411(4) 0.3807(2) 0.4086(4) 0.0284(10) Uani 1 d . .
H13 H 0.4009(4) 0.4121(2) 0.4806(4) 0.034 Uiso 1 calc R .
C14 C 0.1856(4) 0.3675(2) 0.4159(5) 0.0358(11) Uani 1 d . .
H14 H 0.1409(4) 0.3899(2) 0.4927(5) 0.043 Uiso 1 calc R .
C15 C 0.0955(4) 0.3211(2) 0.3092(5) 0.0389(11) Uani 1 d . .
H15 H -0.0102(4) 0.3131(2) 0.3132(5) 0.047 Uiso 1 calc R .
C16 C 0.1611(4) 0.2867(2) 0.1978(5) 0.0439(12) Uani 1 d . .
H16 H 0.1007(4) 0.2549(2) 0.1272(5) 0.053 Uiso 1 calc R .
C17 C 0.3180(4) 0.2996(2) 0.1912(5) 0.0348(10) Uani 1 d . .
H17 H 0.3626(4) 0.2756(2) 0.1163(5) 0.042 Uiso 1 calc R .
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'
P P 0.1023 0.0942 '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
C4 Fe1 C4 180.0 3_665 .
C4 Fe1 C1 111.71(14) 3_665 .
C4 Fe1 C1 68.29(14) . .
C4 Fe1 C1 68.29(14) 3_665 3_665
C4 Fe1 C1 111.71(14) . 3_665
C1 Fe1 C1 180.0 . 3_665
C4 Fe1 C3 139.8(2) 3_665 .
C4 Fe1 C3 40.2(2) . .
C1 Fe1 C3 67.7(2) . .
C1 Fe1 C3 112.3(2) 3_665 .
C4 Fe1 C3 40.2(2) 3_665 3_665
C4 Fe1 C3 139.8(2) . 3_665
C1 Fe1 C3 112.3(2) . 3_665
C1 Fe1 C3 67.7(2) 3_665 3_665
C3 Fe1 C3 180.0 . 3_665
C4 Fe1 C5 41.59(14) 3_665 3_665
C4 Fe1 C5 138.41(14) . 3_665
C1 Fe1 C5 139.20(14) . 3_665
C1 Fe1 C5 40.80(14) 3_665 3_665
C3 Fe1 C5 111.1(2) . 3_665
C3 Fe1 C5 68.9(2) 3_665 3_665
C4 Fe1 C5 138.41(14) 3_665 .
C4 Fe1 C5 41.59(14) . .
C1 Fe1 C5 40.80(14) . .
C1 Fe1 C5 139.20(14) 3_665 .
C3 Fe1 C5 68.9(2) . .
C3 Fe1 C5 111.1(2) 3_665 .
C5 Fe1 C5 180.0 3_665 .
C4 Fe1 C2 112.5(2) 3_665 .
C4 Fe1 C2 67.5(2) . .
C1 Fe1 C2 40.01(15) . .
C1 Fe1 C2 139.99(15) 3_665 .
C3 Fe1 C2 40.0(2) . .
C3 Fe1 C2 140.0(2) 3_665 .
C5 Fe1 C2 111.7(2) 3_665 .
C5 Fe1 C2 68.3(2) . .
C4 Fe1 C2 67.5(2) 3_665 3_665
C4 Fe1 C2 112.5(2) . 3_665
C1 Fe1 C2 139.99(15) . 3_665
C1 Fe1 C2 40.01(15) 3_665 3_665
C3 Fe1 C2 140.0(2) . 3_665
C3 Fe1 C2 40.0(2) 3_665 3_665
C5 Fe1 C2 68.3(2) 3_665 3_665
C5 Fe1 C2 111.7(2) . 3_665
C2 Fe1 C2 180.0 . 3_665
C5 P1 C12 103.8(2) . .
C5 P1 C11 100.0(2) . .
C12 P1 C11 101.1(2) . .
C2 C1 C5 109.6(4) . .
C2 C1 Fe1 71.1(2) . .
C5 C1 Fe1 70.2(2) . .
C1 C2 C3 108.1(4) . .
C1 C2 Fe1 68.9(2) . .
C3 C2 Fe1 69.4(2) . .
C4 C3 C2 108.3(4) . .
C4 C3 Fe1 69.3(2) . .
C2 C3 Fe1 70.5(2) . .
C3 C4 C5 108.8(4) . .
C3 C4 Fe1 70.5(2) . .
C5 C4 Fe1 69.9(2) . .
C1 C5 C4 105.1(4) . .
C1 C5 P1 132.6(3) . .
C4 C5 P1 122.3(3) . .
C1 C5 Fe1 69.0(2) . .
C4 C5 Fe1 68.5(2) . .
P1 C5 Fe1 128.0(2) . .
C7 C6 C11 120.6(4) . .
C8 C7 C6 120.6(4) . .
C7 C8 C9 119.1(4) . .
C10 C9 C8 120.5(4) . .
C9 C10 C11 121.0(4) . .
C10 C11 C6 118.2(3) . .
C10 C11 P1 119.5(3) . .
C6 C11 P1 121.9(3) . .
C17 C12 C13 117.9(3) . .
C17 C12 P1 118.7(3) . .
C13 C12 P1 123.4(3) . .
C14 C13 C12 120.6(4) . .
C13 C14 C15 120.1(4) . .
C16 C15 C14 120.4(4) . .
C15 C16 C17 119.4(4) . .
C16 C17 C12 121.5(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 C4 2.021(3) 3_665
Fe1 C4 2.021(3) .
Fe1 C1 2.024(4) .
Fe1 C1 2.024(4) 3_665
Fe1 C3 2.037(4) .
Fe1 C3 2.037(4) 3_665
Fe1 C5 2.041(3) 3_665
Fe1 C5 2.041(3) .
Fe1 C2 2.052(4) .
Fe1 C2 2.052(4) 3_665
P1 C5 1.804(4) .
P1 C12 1.829(4) .
P1 C11 1.843(4) .
C1 C2 1.395(5) .
C1 C5 1.417(5) .
C2 C3 1.399(6) .
C3 C4 1.394(6) .
C4 C5 1.442(5) .
C6 C7 1.390(5) .
C6 C11 1.395(5) .
C7 C8 1.373(5) .
C8 C9 1.389(5) .
C9 C10 1.377(5) .
C10 C11 1.386(5) .
C12 C17 1.389(5) .
C12 C13 1.401(5) .
C13 C14 1.375(5) .
C14 C15 1.384(5) .
C15 C16 1.370(5) .
C16 C17 1.385(5) .
