#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/56/2005627.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# 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_2005627
loop_
_publ_author_name
'Jansen, M.'
'Clade, J.'
_publ_section_title
;
 Tetracarbonyl(tetraphosphorus hexaoxide)iron
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2650
_journal_page_last               2652
_journal_paper_doi               10.1107/S0108270196004398
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          '[Fe (C1 O1)4 (P4 O6)]'
_chemical_formula_moiety         'C4 Fe O10 P4'
_chemical_formula_sum            'C4 Fe O10 P4'
_chemical_formula_weight         387.77
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           SHELXL
_cell_angle_alpha                90.
_cell_angle_beta                 94.19(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   9.264(5)
_cell_length_b                   12.768(6)
_cell_length_c                   10.177(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    223(2)
_cell_measurement_theta_max      10.5
_cell_measurement_theta_min      9
_cell_volume                     1200.5(10)
_computing_cell_refinement       'Enraf-Nonius diffractometer software'
_computing_data_collection       'Enraf-Nonius diffractometer software'
_computing_data_reduction        'CADSHEL (Kopf & Rübcke, 1993)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      223(2)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       ω-θ
_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  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0141
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3449
_diffrn_reflns_theta_max         30.06
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.833
_exptl_absorpt_correction_T_max  0.979
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_type
'empirical via \y scans (North, Phillip & Mathews, 1968)'
_exptl_crystal_colour            'transparent yellow'
_exptl_crystal_density_diffrn    2.145
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             760
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.182
_refine_diff_density_min         -1.121
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.068
_refine_ls_goodness_of_fit_obs   1.097
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2627
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.187
_refine_ls_restrained_S_obs      1.097
_refine_ls_R_factor_all          0.0422
_refine_ls_R_factor_obs          0.0377
_refine_ls_shift/esd_max         0.004
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
;
calc w = 1/[\s^2^(F~o~^2^) + (0.0368P)^2^ + 2.9315P]
where P = (F~o~^2^ + 2F~c~^2^)/3
;
_refine_ls_wR_factor_all         0.1046
_refine_ls_wR_factor_obs         0.0922
_reflns_number_observed          2399
_reflns_number_total             2630
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1123.cif
_cod_data_source_block           clade
_cod_original_cell_volume        1200.6(11)
_cod_original_sg_symbol_H-M      'P 2~1~/n'
_cod_database_code               2005627
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_occupancy
_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_calc_flag
_atom_site_type_symbol
Fe 1 0.09742(4) 0.82104(3) 0.69086(4) 0.02422(13) Uani d Fe
P1 1 -0.08345(8) 0.91426(6) 0.73254(7) 0.0229(2) Uani d P
P2 1 -0.22696(11) 1.01899(8) 0.94061(9) 0.0406(2) Uani d P
P3 1 -0.39733(10) 0.91804(9) 0.72381(12) 0.0491(3) Uani d P
P4 1 -0.23517(13) 1.10963(8) 0.67693(12) 0.0531(3) Uani d P
C1 1 0.2516(4) 0.7417(3) 0.6571(3) 0.0345(7) Uani d C
O1 1 -0.0947(2) 0.9479(2) 0.8837(2) 0.0343(5) Uani d O
O2 1 -0.0656(3) 0.7393(3) 0.4553(3) 0.0543(8) Uani d O
O3 1 0.0827(3) 0.7173(2) 0.9471(2) 0.0445(6) Uani d O
O4 1 -0.2393(2) 0.8629(2) 0.6993(3) 0.0377(5) Uani d O
O5 1 -0.3650(3) 0.9538(2) 0.8765(3) 0.0442(6) Uani d O
O6 1 0.3487(3) 0.6915(2) 0.6370(3) 0.0521(7) Uani d O
O7 1 -0.1007(3) 1.0253(2) 0.6599(3) 0.0403(6) Uani d O
C2 1 0.0878(3) 0.7570(2) 0.8477(3) 0.0296(6) Uani d C
C3 1 -0.0031(4) 0.7712(3) 0.5470(3) 0.0343(7) Uani d C
O8 1 0.2673(3) 1.0133(2) 0.6737(4) 0.0630(9) Uani d O
C4 1 0.2015(4) 0.9390(3) 0.6812(4) 0.0370(7) Uani d C
O9 1 -0.3720(3) 1.0286(3) 0.6504(3) 0.0544(8) Uani d O
O10 1 -0.2257(3) 1.1160(2) 0.8382(3) 0.0444(6) Uani d O
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 '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'
C C 0.0033 0.0016 '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_publ_flag
C3 Fe C4 120.2(2) ?
C3 Fe C2 120.4(2) ?
C4 Fe C2 119.4(2) ?
C3 Fe C1 90.9(2) ?
C4 Fe C1 91.4(2) ?
C2 Fe C1 90.31(15) yes
C3 Fe P1 89.52(11) ?
C4 Fe P1 88.60(11) ?
C2 Fe P1 89.22(10) yes
C1 Fe P1 179.47(11) ?
O4 P1 O7 101.95(14) ?
O4 P1 O1 101.04(13) ?
O7 P1 O1 101.21(14) ?
O4 P1 Fe 116.19(10) ?
O7 P1 Fe 117.22(10) ?
O1 P1 Fe 116.61(9) yes
O10 P2 O5 100.14(15) yes
O10 P2 O1 98.81(13) ?
O5 P2 O1 99.16(13) yes
O9 P3 O5 99.95(15) ?
O9 P3 O4 98.11(14) ?
O5 P3 O4 99.22(13) ?
O10 P4 O9 100.34(15) ?
O10 P4 O7 98.65(14) ?
O9 P4 O7 98.62(15) ?
O6 C1 Fe 179.3(3) ?
P1 O1 P2 125.43(14) yes
P1 O4 P3 125.9(2) ?
P2 O5 P3 127.8(2) yes
P1 O7 P4 125.0(2) ?
O3 C2 Fe 179.3(3) ?
O2 C3 Fe 179.3(3) ?
O8 C4 Fe 179.2(4) ?
P3 O9 P4 127.5(2) ?
P2 O10 P4 127.2(2) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Fe C3 1.793(3) ?
Fe C4 1.795(4) ?
Fe C2 1.801(3) yes
Fe C1 1.805(3) yes
Fe P1 2.1233(12) yes
P1 O4 1.600(2) ?
P1 O7 1.601(2) ?
P1 O1 1.608(2) yes
P2 O10 1.619(3) ?
P2 O5 1.623(3) yes
P2 O1 1.663(2) yes
P3 O9 1.622(4) ?
P3 O5 1.626(3) ?
P3 O4 1.659(2) ?
P4 O10 1.639(3) ?
P4 O9 1.643(4) ?
P4 O7 1.666(3) ?
C1 O6 1.135(4) ?
O2 C3 1.138(4) ?
O3 C2 1.136(4) yes
O8 C4 1.133(4) ?
