#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/31/4323146.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_4323146
loop_
_publ_author_name
'Scott Flanagan'
'Henry A. Luten'
'William S. Rees'
_publ_section_title
;
 Reaction of β-Diketones with P4S10 To Produce Novel
 Alkyl-Phosphorus-Sulfur Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              6093
_journal_page_last               6095
_journal_paper_doi               10.1021/ic9709234
_journal_volume                  37
_journal_year                    1998
_chemical_formula_moiety         'P2 S5 C15 '
_chemical_formula_sum            'C15 P2 S5'
_chemical_formula_weight         402.41
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                68.372(21)
_cell_angle_beta                 67.349(20)
_cell_angle_gamma                88.32(3)
_cell_formula_units_Z            2
_cell_length_a                   8.9520(22)
_cell_length_b                   9.733(3)
_cell_length_c                   11.752(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      20.00
_cell_measurement_theta_min      7.50
_cell_volume                     870.8(5)
_computing_data_reduction        'NRCVAX DATRD2'
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES Jan 94 Version'
_computing_structure_refinement  'NRCVAX LSTSQ'
_computing_structure_solution    'NRCVAX SOLVER'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Nonius CAD-4    '
_diffrn_measurement_method       'Theta/2theta scan b/P/b '
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           'Copper K\a    '
_diffrn_radiation_wavelength     1.54056
_diffrn_reflns_av_R_equivalents  0.077
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            4272
_diffrn_reflns_theta_max         74.65
_diffrn_reflns_theta_min         0.00
_diffrn_standards_interval_count 100
_diffrn_standards_number         25
_exptl_absorpt_coefficient_mu    0.777
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  1.0000
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.535
_exptl_crystal_F_000             404.95
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.55
_refine_diff_density_min         -0.55
_refine_ls_extinction_coef       1173(79)
_refine_ls_extinction_method     Larson
_refine_ls_goodness_of_fit_obs   3.39
_refine_ls_matrix_type           atomblock
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3337
_refine_ls_R_factor_all          0.044
_refine_ls_R_factor_obs          0.044
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_all         0.051
_refine_ls_wR_factor_obs         0.051
_reflns_number_observed          3337
_reflns_number_total             3562
_reflns_observed_criterion       'Inet > 2.5\s(Inet)'
_cod_data_source_file            ic9709234_2.cif
_cod_data_source_block           2
_cod_original_cell_volume        870.9(4)
_cod_original_formula_sum        'P2 S5 C15 '
_cod_database_code               4323146
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_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_refinement_flags
_atom_site_type_symbol
P1 0.29213(11) 0.85462(10) 0.53490(9) 0.0250(5) Uij ? . P
P2 0.24376(11) 0.55870(10) 0.58772(9) 0.0261(5) Uij ? . P
S4 0.38633(12) 0.91894(11) 0.32892(9) 0.0333(5) Uij ? . S
S3 0.32394(13) 0.58689(11) 0.38775(9) 0.0336(6) Uij ? . S
S5 0.41716(12) 0.67920(11) 0.60979(10) 0.0346(6) Uij ? . S
S2 0.26553(13) 1.01247(11) 0.59937(10) 0.0351(6) Uij ? . S
S1 0.17136(15) 0.35689(11) 0.71143(11) 0.0422(6) Uij ? . S
C2 0.0860(4) 0.7570(4) 0.4504(3) 0.0263(21) Uij ? . C
C10 -0.0283(5) 0.6954(4) 0.7054(3) 0.0270(21) Uij ? . C
C3 0.2506(5) 0.7709(4) 0.3372(3) 0.0270(21) Uij ? . C
C15 -0.0094(5) 0.6625(5) 0.8245(4) 0.038(3) Uij ? . C
C13 -0.2967(6) 0.6494(6) 0.9431(5) 0.053(3) Uij ? . C
C11 -0.1841(5) 0.7068(5) 0.7066(4) 0.035(3) Uij ? . C
C4 0.2458(5) 0.8158(5) 0.2010(4) 0.0314(22) Uij ? . C
C1 0.1164(4) 0.7173(4) 0.5767(3) 0.0244(20) Uij ? . C
C9 0.2690(5) 0.7189(5) 0.1359(4) 0.040(3) Uij ? . C
C12 -0.3181(6) 0.6831(6) 0.8257(5) 0.051(3) Uij ? . C
C5 0.2028(8) 0.9543(6) 0.1452(5) 0.059(4) Uij ? . C
C8 0.2551(6) 0.7635(6) 0.0140(4) 0.050(3) Uij ? . C
C14 -0.1431(7) 0.6398(6) 0.9420(4) 0.050(3) Uij ? . C
C7 0.2187(7) 0.9009(7) -0.0423(4) 0.059(4) Uij ? . C
C6 0.1906(10) 0.9975(7) 0.0230(6) 0.077(5) Uij ? . C
H2a 0.002 0.671 0.462 0.0390 Uiso ? . H
H2b 0.036 0.862 0.429 0.0390 Uiso ? . H
H5 0.178 1.029 0.198 0.0767 Uiso ? . H
H6 0.160 1.107 -0.021 0.0928 Uiso ? . H
H7 0.211 0.935 -0.138 0.0700 Uiso ? . H
H8 0.274 0.687 -0.036 0.0627 Uiso ? . H
H9 0.298 0.609 0.180 0.0514 Uiso ? . H
H11 -0.201 0.734 0.615 0.0454 Uiso ? . H
H12 -0.439 0.692 0.826 0.0565 Uiso ? . H
H13 -0.401 0.631 1.036 0.0544 Uiso ? . H
H14 -0.127 0.614 1.034 0.0572 Uiso ? . H
H15 0.111 0.655 0.825 0.0491 Uiso ? . H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
P ? 0.283 0.434 'International Tables Vol. IV Table 2.2B'
S ? 0.319 0.557 'International Tables Vol. IV Table 2.2B'
C ? 0.017 0.009 'International Tables Vol. IV Table 2.2B'
H ? 0.000 0.000 'International Tables Vol. IV Table 2.2B'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
? ? ?
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
? ? ? ? ? ? ? ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
? ? ? ? ? ?
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_1
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
? ? ? ? ? ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
? ? ? ? ? ? ? ? ? ?
