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##############################################################################
# #
# This CIF contains the data in a paper accepted for publication in Acta #
# Crystallographica Section B. It has been peer reviewed under the auspices #
# of the IUCr Commission on Journals. #
# #
# Full details of the Crystallographic Information File format #
# are given in the paper "The Crystallographic Information File (CIF): #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H. #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685]. #
# #
# The current version of the core CIF dictionary may be obtained from #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.0.1. #
# #
# Software is freely available for graphical display of the structure(s) in #
# this CIF. For information consult the CIF home page http://www.iucr.org/ #
# cif/home.html #
# #
# Copyright International Union of Crystallography #
# #
##############################################################################
data_text
_audit_creation_method 'IUCr checking CIFGEN version 1.4'
_journal_date_recd_electronic 91-11-27
_journal_date_accepted 92-03-26
_journal_name_full 'Acta Crystallographica, Section B'
_journal_year 1992
_journal_volume B48
_journal_issue OCT92
_journal_page_first 598
_journal_page_last 604
loop_
_publ_author_name
'Belaj, F.'
data_se0086a
_chemical_formula_moiety ?
_chemical_formula_sum 'Cl11 N3 P4'
_chemical_formula_weight 555.9
_symmetry_cell_setting trigonal
_symmetry_space_group_name_H-M 'R 3'
_symmetry_space_group_name_Hall ?
_cell_length_a 10.6000(10)
_cell_length_b 10.6000(10)
_cell_length_c 14.167(2)
_cell_angle_alpha ?
_cell_angle_beta ?
_cell_angle_gamma 120
_cell_volume 1378.5(3)
_cell_formula_units_Z 3
_exptl_crystal_density_diffrn 2.009
_exptl_crystal_density_meas ?
_exptl_crystal_F_000 804
_exptl_absorpt_coefficient_mu 2.00
_diffrn_radiation_type Mo
_diffrn_radiation_wavelength 0.71069
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Cl(1) .0 .0 .76696(10) .0211(4)
P(1) .0 .0 .62536(10) .0128(4)
N(1) .1610(2) .0535(2) .58924(17) .0156(10)
P(2) .31157(6) .18861(6) .60756(8) .0141(3)
Cl(2) .44498(6) .21421(7) .50370(8) .0218(3)
Cl(3) .31640(7) .37589(7) .62086(9) .0227(3)
Cl(4) .40843(8) .17343(8) .72341(9) .0261(4)
Cl(5) .0 .0 .0 .0165(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cl(1) P(1) 2.006(2)
Cl(2) P(2) 1.9630(10)
Cl(3) P(2) 1.9690(10)
Cl(4) P(2) 1.985(2)
P(1) N(1) 1.590(3)
P(2) N(1) 1.543(2)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Cl(1) P(1) N(1) 108.80(10)
N(1) P(1) N(1) 110.20(10)
N(1) P(2) Cl(2) 110.00(10)
N(1) P(2) Cl(3) 116.50(10)
N(1) P(2) Cl(4) 113.60(10)
Cl(2) P(2) Cl(3) 106.17(5)
Cl(2) P(2) Cl(4) 105.36(5)
Cl(3) P(2) Cl(4) 104.41(6)
P(1) N(1) P(2) 134.8(2)
data_se0086b
_chemical_formula_moiety '0.5(C2 H2 Cl4),Cl16 N3 P5'
_chemical_formula_sum 'C1 H1 Cl18 N3 P5'
_chemical_formula_weight 848.1
_symmetry_cell_setting orthorhombic
_symmetry_space_group_name_H-M 'C cmb'
_symmetry_space_group_name_Hall 'c 1'
_cell_length_a 16.106(3)
_cell_length_b 21.627(7)
_cell_length_c 14.899(2)
_cell_angle_alpha ?
_cell_angle_beta ?
_cell_angle_gamma ?
_cell_volume 5189.7(8)
_cell_formula_units_Z 8
_exptl_crystal_density_diffrn 2.171
_exptl_crystal_density_meas ?
_exptl_crystal_F_000 3272
_exptl_absorpt_coefficient_mu 2.22
_diffrn_radiation_type Mo
_diffrn_radiation_wavelength 0.71069
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
P(1) .06284(4) .0 .21100(4) .0118(3)
Cl(1) .08215(5) .0 .07819(4) .0274(4)
N(2) .15074(13) .0 .25735(15) .0184(10)
P(2) .24383(4) .0 .26302(4) .0147(3)
Cl(21) .30160(5) .0 .14741(5) .0421(5)
Cl(22) .28697(3) .07176(3) .32824(5) .0429(3)
N(3) .00900(9) .05831(7) .23718(11) .0177(7)
P(3) .01266(3) .12892(2) .22828(3) .0135(2)
Cl(31) -.02779(3) .15981(2) .11231(3) .0246(2)
Cl(32) .12214(3) .16672(2) .24435(3) .0236(2)
Cl(33) -.05955(3) .16717(2) .31805(4) .0271(3)
P(4) .25000 .25000 .0 .0119(3)
Cl(41) .27592(3) .26374(2) .13921(3) .0162(2)
Cl(42) .22455(3) .15435(2) .02574(3) .0193(2)
Cl(43) .12264(3) .27194(2) .02336(3) .0173(2)
C(5) .46978(15) .0 -.03900(16) .0142(11)
H(5) .4975(19) .0 -.1050(10) .032(9)
Cl(5) .40664(3) .06705(2) -.03350(3) .0214(2)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Cl(1) P(1) 2.0030(10)
Cl(21) P(2) 1.9580(10)
Cl(22) P(2) 1.9590(10)
Cl(31) P(3) 1.9637(9)
Cl(32) P(3) 1.9583(9)
Cl(33) P(3) 1.9560(9)
P(1) N(2) 1.575(2)
P(1) N(3) 1.579(2)
P(2) N(2) 1.502(2)
P(3) N(3) 1.534(2)
Cl(5) C(5) 1.773(2)
C(5) H(5) 1.08
Cl(41) P(4) 2.1365(8)
Cl(42) P(4) 2.1434(8)
Cl(43) P(4) 2.1340(8)
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
Cl(1) P(1) N(2) 107.07(9)
Cl(1) P(1) N(3) 109.22(7)
N(2) P(1) N(3) 112.66(7)
N(3) P(1) N(3) 105.97(8)
Cl(21) P(2) Cl(22) 105.54(3)
Cl(21) P(2) N(2) 115.15(9)
Cl(22) P(2) N(2) 112.47(5)
Cl(22) P(2) Cl(22) 104.83(4)
Cl(31) P(3) Cl(32) 105.32(3)
Cl(31) P(3) Cl(33) 105.10(3)
Cl(31) P(3) N(3) 113.70(7)
Cl(32) P(3) Cl(33) 105.98(3)
Cl(32) P(3) N(3) 116.08(6)
Cl(33) P(3) N(3) 109.82(6)
P(1) N(2) P(2) 157.2(2)
P(1) N(3) P(3) 138.80(10)
Cl(5) C(5) Cl(5) 109.70(10)
Cl(5) C(5) C(5) 109.40(10)
Cl(5) C(5) H(5) 106.2(8)
C(5) C(5) H(5) 116.0(10)
Cl(41) P(4) Cl(42) 89.88(2)
Cl(41) P(4) Cl(43) 89.92(2)
Cl(41) P(4) Cl(41) 180.00
Cl(41) P(4) Cl(42) 90.12(2)
Cl(42) P(4) Cl(43) 90.08(2)
Cl(42) P(4) Cl(43) 90.09(2)
Cl(42) P(4) Cl(41) 90.12(2)
Cl(42) P(4) Cl(42) 180.00
Cl(42) P(4) Cl(43) 89.91(2)
Cl(43) P(4) Cl(41) 90.08(2)
Cl(43) P(4) Cl(42) 89.91(2)
Cl(43) P(4) Cl(43) 180.00
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