#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/96/1519600.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_1519600
loop_
_publ_author_name
'Butler, Ian R.'
'Horton, Peter N.'
'Hursthouse, Michael B.'
_publ_section_title
;
 C30H52FeP2
;
_journal_name_full               'Crystal Structure Report Archive'
_journal_page_first              920
_journal_year                    2004
_chemical_formula_moiety         'C30 H52 Fe P2'
_chemical_formula_sum            'C30 H52 Fe P2'
_chemical_formula_weight         530.51
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 123.25(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   24.578(5)
_cell_length_b                   9.3330(19)
_cell_length_c                   15.288(3)
_cell_measurement_reflns_used    3565
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      2.910
_cell_volume                     2932.7(14)
_computing_cell_refinement
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_data_collection       'COLLECT (Hooft, R.W.W., 1998)'
_computing_data_reduction
'DENZO (Otwinowski & Minor, 1997) & COLLECT (Hooft, R.W.W., 1998)'
_computing_molecular_graphics    'ORTEP3 for Windows (Farrugia, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      120(2)
_diffrn_detector_area_resol_mean 9.091
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker-Nonius 95mm CCD camera on κ-goniostat'
_diffrn_measurement_method       'φ & ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Bruker-Nonius FR591 rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0614
_diffrn_reflns_av_sigmaI/netI    0.0407
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            25472
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.47
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_T_max  0.9749
_exptl_absorpt_correction_T_min  0.8216
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.202
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1152
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.364
_refine_diff_density_min         -0.299
_refine_diff_density_rms         0.058
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     158
_refine_ls_number_reflns         3356
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0524
_refine_ls_R_factor_gt           0.0341
_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)+(0.0268P)²+3.5438P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0701
_refine_ls_wR_factor_ref         0.0770
_reflns_number_gt                2689
_reflns_number_total             3356
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            eCrystal-920.cif
_cod_data_source_block           04src0551
_cod_depositor_comments
;
Citation :
Butler, Ian R. and Horton, Peter N. and Hursthouse, Michael B. (2004) 
University of Southampton, Crystal Structure Report Archive. 
(doi:10.5258/ecrystals/920)

More at:
http://ecrystals.chem.soton.ac.uk/920/
;
_cod_original_cell_volume        2932.6(14)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               1519600
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.07080(8) 0.21397(18) 0.22177(13) 0.0174(4) Uani 1 1 d . . .
C2 C 0.05442(8) 0.36429(19) 0.20448(13) 0.0191(4) Uani 1 1 d . . .
C3 C -0.01271(8) 0.3774(2) 0.12443(13) 0.0213(4) Uani 1 1 d . . .
C4 C -0.03897(8) 0.2373(2) 0.09101(13) 0.0199(4) Uani 1 1 d . . .
C5 C 0.01173(8) 0.13519(19) 0.15046(13) 0.0189(4) Uani 1 1 d . . .
C6 C 0.10009(9) 0.48856(19) 0.25443(15) 0.0258(4) Uani 1 1 d . . .
H6A H 0.1169 0.5159 0.2116 0.039 Uiso 1 1 calc R . .
H6B H 0.1364 0.4612 0.3245 0.039 Uiso 1 1 calc R . .
H6C H 0.0768 0.5699 0.2598 0.039 Uiso 1 1 calc R . .
C7 C -0.04873(9) 0.5148(2) 0.07560(16) 0.0308(5) Uani 1 1 d . . .
H7A H -0.0305 0.5912 0.1282 0.046 Uiso 1 1 calc R . .
H7B H -0.0949 0.5019 0.0491 0.046 Uiso 1 1 calc R . .
H7C H -0.0443 0.5409 0.0177 0.046 Uiso 1 1 calc R . .
C8 C -0.10768(9) 0.2080(2) 0.00096(14) 0.0278(4) Uani 1 1 d . . .
H8A H -0.1128 0.2377 -0.0646 0.042 Uiso 1 1 calc R . .
H8B H -0.1381 0.2619 0.0109 0.042 Uiso 1 1 calc R . .
H8C H -0.1168 0.1053 -0.0019 0.042 Uiso 1 1 calc R . .
C9 C 0.00499(9) -0.02412(19) 0.13547(14) 0.0231(4) Uani 1 1 d . . .
H9A H -0.0412 -0.0502 0.0967 0.035 Uiso 1 1 calc R . .
H9B H 0.0280 -0.0715 0.2039 0.035 Uiso 1 1 calc R . .
H9C H 0.0237 -0.0547 0.0960 0.035 Uiso 1 1 calc R . .
C10 C 0.17152(8) 0.1087(2) 0.20119(13) 0.0225(4) Uani 1 1 d . . .
H10 H 0.1491 0.0153 0.1707 0.027 Uiso 1 1 calc R . .
C11 C 0.24494(9) 0.0886(3) 0.25361(16) 0.0356(5) Uani 1 1 d . . .
H11A H 0.2535 0.0508 0.2025 0.053 Uiso 1 1 calc R . .
H11B H 0.2613 0.0212 0.3120 0.053 Uiso 1 1 calc R . .
H11C H 0.2669 0.1811 0.2799 0.053 Uiso 1 1 calc R . .
C12 C 0.14536(9) 0.2201(2) 0.11413(14) 0.0266(4) Uani 1 1 d . . .
H12A H 0.1642 0.3139 0.1444 0.040 Uiso 1 1 calc R . .
H12B H 0.0979 0.2251 0.0773 0.040 Uiso 1 1 calc R . .
H12C H 0.1572 0.1927 0.0648 0.040 Uiso 1 1 calc R . .
C13 C 0.16486(8) -0.00708(19) 0.37286(13) 0.0210(4) Uani 1 1 d . . .
H13 H 0.1286 -0.0095 0.3845 0.025 Uiso 1 1 calc R . .
C14 C 0.22879(9) 0.0010(2) 0.48165(14) 0.0277(4) Uani 1 1 d . . .
H14A H 0.2323 -0.0831 0.5229 0.042 Uiso 1 1 calc R . .
H14B H 0.2290 0.0881 0.5175 0.042 Uiso 1 1 calc R . .
H14C H 0.2657 0.0030 0.4737 0.042 Uiso 1 1 calc R . .
C15 C 0.16318(10) -0.1495(2) 0.32242(15) 0.0293(4) Uani 1 1 d . . .
H15A H 0.2021 -0.1580 0.3200 0.044 Uiso 1 1 calc R . .
H15B H 0.1242 -0.1534 0.2512 0.044 Uiso 1 1 calc R . .
H15C H 0.1621 -0.2285 0.3637 0.044 Uiso 1 1 calc R . .
P1 P 0.15665(2) 0.16510(5) 0.30333(3) 0.01731(11) Uani 1 1 d . . .
Fe1 Fe 0.0000 0.26191(4) 0.2500 0.01556(10) Uani 1 2 d S . .
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
C2 C1 C5 106.95(14) . .
C2 C1 P1 118.03(12) . .
C5 C1 P1 133.88(13) . .
C2 C1 Fe1 69.16(9) . .
C5 C1 Fe1 69.81(9) . .
P1 C1 Fe1 134.81(9) . .
C3 C2 C1 108.45(15) . .
C3 C2 C6 124.30(16) . .
C1 C2 C6 127.08(15) . .
C3 C2 Fe1 70.55(10) . .
C1 C2 Fe1 69.71(9) . .
C6 C2 Fe1 129.27(13) . .
C2 C3 C4 108.32(15) . .
C2 C3 C7 126.16(17) . .
C4 C3 C7 125.28(16) . .
C2 C3 Fe1 69.10(10) . .
C4 C3 Fe1 70.30(10) . .
C7 C3 Fe1 130.74(13) . .
C3 C4 C5 108.57(15) . .
C3 C4 C8 123.72(16) . .
C5 C4 C8 127.50(17) . .
C3 C4 Fe1 69.60(10) . .
C5 C4 Fe1 69.42(10) . .
C8 C4 Fe1 130.91(13) . .
C4 C5 C1 107.71(15) . .
C4 C5 C9 125.38(15) . .
C1 C5 C9 126.80(15) . .
C4 C5 Fe1 70.25(10) . .
C1 C5 Fe1 69.07(9) . .
C9 C5 Fe1 129.12(12) . .
C2 C6 H6A 109.5 . .
C2 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C2 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C3 C7 H7A 109.5 . .
C3 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C3 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C4 C8 H8A 109.5 . .
C4 C8 H8B 109.5 . .
H8A C8 H8B 109.5 . .
C4 C8 H8C 109.5 . .
H8A C8 H8C 109.5 . .
H8B C8 H8C 109.5 . .
C5 C9 H9A 109.5 . .
C5 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C5 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C12 C10 C11 110.59(16) . .
C12 C10 P1 110.87(13) . .
C11 C10 P1 108.19(13) . .
C12 C10 H10 109.0 . .
C11 C10 H10 109.1 . .
P1 C10 H10 109.1 . .
C10 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C10 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C10 C12 H12A 109.5 . .
C10 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C10 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
C15 C13 C14 108.47(15) . .
C15 C13 P1 119.69(13) . .
C14 C13 P1 107.41(12) . .
C15 C13 H13 106.9 . .
C14 C13 H13 106.9 . .
P1 C13 H13 106.9 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C13 C15 H15A 109.5 . .
C13 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C13 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C1 P1 C10 100.52(8) . .
C1 P1 C13 109.04(8) . .
C10 P1 C13 102.90(8) . .
C2 Fe1 C2 124.47(10) 2 .
C2 Fe1 C1 41.12(7) 2 2
C2 Fe1 C1 162.90(7) . 2
C2 Fe1 C1 162.90(7) 2 .
C2 Fe1 C1 41.12(7) . .
C1 Fe1 C1 154.90(10) 2 .
C2 Fe1 C5 153.61(7) 2 .
C2 Fe1 C5 68.71(7) . .
C1 Fe1 C5 120.31(7) 2 .
C1 Fe1 C5 41.13(7) . .
C2 Fe1 C5 68.71(7) 2 2
C2 Fe1 C5 153.61(7) . 2
C1 Fe1 C5 41.13(7) 2 2
C1 Fe1 C5 120.31(7) . 2
C5 Fe1 C5 110.25(10) . 2
C2 Fe1 C3 40.35(7) 2 2
C2 Fe1 C3 106.09(7) . 2
C1 Fe1 C3 68.52(7) 2 2
C1 Fe1 C3 126.32(7) . 2
C5 Fe1 C3 165.63(7) . 2
C5 Fe1 C3 68.07(7) 2 2
C2 Fe1 C3 106.09(7) 2 .
C2 Fe1 C3 40.35(7) . .
C1 Fe1 C3 126.32(7) 2 .
C1 Fe1 C3 68.52(7) . .
C5 Fe1 C3 68.07(7) . .
C5 Fe1 C3 165.63(7) 2 .
C3 Fe1 C3 117.28(10) 2 .
C2 Fe1 C4 118.67(7) 2 .
C2 Fe1 C4 67.85(7) . .
C1 Fe1 C4 108.69(7) 2 .
C1 Fe1 C4 68.38(7) . .
C5 Fe1 C4 40.33(7) . .
C5 Fe1 C4 129.50(7) 2 .
C3 Fe1 C4 151.62(7) 2 .
C3 Fe1 C4 40.10(7) . .
C2 Fe1 C4 67.85(7) 2 2
C2 Fe1 C4 118.67(7) . 2
C1 Fe1 C4 68.38(7) 2 2
C1 Fe1 C4 108.69(7) . 2
C5 Fe1 C4 129.50(7) . 2
C5 Fe1 C4 40.33(7) 2 2
C3 Fe1 C4 40.10(7) 2 2
C3 Fe1 C4 151.62(7) . 2
C4 Fe1 C4 167.33(10) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 C2 1.443(2) .
C1 C5 1.450(2) .
C1 P1 1.8247(18) .
C1 Fe1 2.0585(17) .
C2 C3 1.422(2) .
C2 C6 1.499(2) .
C2 Fe1 2.0511(17) .
C3 C4 1.423(3) .
C3 C7 1.504(3) .
C3 Fe1 2.0702(17) .
C4 C5 1.430(2) .
C4 C8 1.507(2) .
C4 Fe1 2.0796(17) .
C5 C9 1.500(2) .
C5 Fe1 2.0685(17) .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 H8A 0.9800 .
C8 H8B 0.9800 .
C8 H8C 0.9800 .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 C12 1.525(2) .
C10 C11 1.532(3) .
C10 P1 1.8640(18) .
C10 H10 1.0000 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 H12A 0.9800 .
C12 H12B 0.9800 .
C12 H12C 0.9800 .
C13 C15 1.526(3) .
C13 C14 1.541(2) .
C13 P1 1.8755(18) .
C13 H13 1.0000 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
Fe1 C2 2.0511(17) 2
Fe1 C1 2.0585(17) 2
Fe1 C5 2.0685(17) 2
Fe1 C3 2.0702(17) 2
Fe1 C4 2.0796(17) 2
