#------------------------------------------------------------------------------
#$Date: 2009-11-14 13:09:05 +0000 (Sat, 14 Nov 2009) $
#$Revision: 846 $
#$URL: svn://www.crystallography.net/cod/cif/2/2003603.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_2003603
_journal_name_full               'Acta Crystallographica C'
_journal_volume                  51
_journal_year         1995
_journal_page_first    	1215
_journal_page_last    	1218
_publ_section_title
;
Strukturuntersuchungen einer anorganisch-organischen
Spiroverbindung aus Cyclotriphosphazen und 9,10-Diaminophenanthren
;
_chemical_formula_moiety    	'C22 H26 Cl4 N5 O2 P3'
_chemical_formula_sum    	'C22 H26 Cl4 N5 O2 P3'
_chemical_formula_weight    	627.2
loop_
    _symmetry_equiv_pos_as_xyz
    'x,y,z'
    '1/2+x,1/2+y,1/2-z'
    'x,-y,1/2+z'
    '1/2-x,1/2+y,z'
    '-x,-y,-z'
    '1/2-x,1/2-y,1/2+z'
    '-x,y,1/2-z'
    '1/2+x,1/2-y,-z'
_symmetry_space_group_name_H-M    	'P b c n'
_cell_length_a    	15.279(6)
_cell_length_b    	16.864(6)
_cell_length_c    	10.424(3)
_cell_angle_alpha    	90.
_cell_angle_beta    	90.
_cell_angle_gamma    	90.
_cell_volume    	2685.9(16)
_cell_formula_units_Z    	4
_exptl_crystal_density_diffrn    	1.551
_exptl_crystal_density_meas    	1.525
_exptl_crystal_density_method    	'293 K'
_diffrn_radiation_type    	'MoK\a'
_diffrn_radiation_wavelength    	0.71073
_cell_measurement_reflns_used    	25
_cell_measurement_theta_min    	1
_cell_measurement_theta_max    	12.5
_exptl_absorpt_coefficient_mu    	0.649
_cell_measurement_temperature    	293
_exptl_crystal_description    	'kubisch'
_exptl_crystal_size_max    	0.8
_exptl_crystal_size_mid    	0.5
_exptl_crystal_size_min    	0.4
_exptl_crystal_size_rad    	?
_exptl_crystal_colour    	'goldgelb'
_chemical_compound_source
; Synthese in unserem Labor, Kristalle aus THF/n-Hexan
;
_diffrn_measurement_device    	'Enraf-Nonius CAD-4'
_diffrn_measurement_method    	'\w/2\q'
_exptl_absorpt_correction_type    	'keine'
_exptl_absorpt_correction_T_min    	?
_exptl_absorpt_correction_T_max    	?
_diffrn_reflns_number    	4769
_reflns_number_total    	2437
_reflns_number_observed    	1225
_reflns_observed_criterion    	Fo>4\s(Fo)
_diffrn_reflns_av_R_equivalents    	0.103
_diffrn_reflns_theta_max    	25
_diffrn_reflns_limit_h_min    	0
_diffrn_reflns_limit_h_max    	18
_diffrn_reflns_limit_k_min    	-20
_diffrn_reflns_limit_k_max    	20
_diffrn_reflns_limit_l_min    	0
_diffrn_reflns_limit_l_max    	12
_diffrn_standards_number    	3
_diffrn_standards_interval_count    	100
_diffrn_standards_interval_time    	?
_diffrn_standards_decay_%    	keine
_refine_ls_structure_factor_coef    	F
_refine_ls_R_factor_obs    	0.054
_refine_ls_wR_factor_obs    	0.041
_refine_ls_goodness_of_fit_obs    	1.9
_refine_ls_number_reflns    	1865
_refine_ls_number_parameters    	185
_refine_ls_hydrogen_treatment    	'refxyz [H(1)-H(6)]; noref [H(151)-H(182)]'
_refine_ls_weighting_scheme    	'w = 1/\s^2^(F~o~)'
_refine_ls_shift/esd_max    	'0.05 > S/E'
_refine_diff_density_max    	0.64
_refine_diff_density_min    	-0.71
_refine_ls_extinction_method    	'isotrop'
_refine_ls_extinction_coef    	2.3(2)
_atom_type_scat_source
; Cromer & Mann (1968); Stewart, Davidson & Simpson (1965)
;
loop_
    _atom_site_label
    _atom_site_fract_x
    _atom_site_fract_y
    _atom_site_fract_z
    _atom_site_U_iso_or_equiv
    P(1) .50000 .7460(1) .25000 .044(1)
    P(2) .57753(9) .60093(7) .1893(1) .046(1)
    Cl(1) .68732(9) .57206(8) .2810(1) .067(1)
    Cl(2) .6038(1) .55503(8) .0226(1) .068(1)
    N(1) .5695(2) .6931(2) .1762(3) .044(2)
    N(2) .50000 .5527(3) .25000 .056(4)
    N(3) .4528(3) .8133(2) .1621(4) .049(3)
    C(1) .4728(3) .8908(2) .2005(4) .045(3)
    C(2) .4396(4) .9621(3) .1466(5) .046(3)
    C(3) .3824(4) .9631(4) .0473(6) .059(4)
    C(4) .3541(5) 1.0327(4) -.0034(6) .067(5)
    C(5) .3841(5) 1.1040(4) .0450(7) .071(5)
    C(6) .4386(4) 1.1053(3) .1433(6) .064(4)
    C(7) .4702(3) 1.0343(3) .1990(4) .048(4)
    O(1) .6286(3) .7478(3) .5562(4) .114(4)
    C(15) .5952(6) .6783(4) .5922(8) .134(7)
    C(16) .6404(7) .6535(5) .7059(9) .150(9)
    C(17) .7088(6) .7081(5) .7231(7) .122(7)
    C(18) .7026(5) .7658(4) .6204(8) .114(7)
    H(1) .429(3) .803(2) .094(4) ?
    H(3) .361(3) .919(2) .018(4) ?
    H(4) .322(2) 1.032(2) -.066(3) ?
    H(5) .373(3) 1.154(3) .012(4) ?
    H(6) .469(3) 1.159(2) .176(4) ?
    H(151) .5313 .6842 .6107 ?
    H(152) .6036 .6382 .5226 ?
    H(161) .6001 .6544 .7813 ?
    H(162) .6645 .5988 .6945 ?
    H(171) .7026 .7351 .8081 ?
    H(172) .7665 .6803 .7192 ?
    H(181) .6990 .8207 .6563 ?
    H(182) .7545 .7617 .5624 ?