#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002011.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_2002011
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 393
_journal_page_last 394
_publ_section_title
;
?
;
loop_
_publ_author_name
'Chandrasekhar, V.'
'Chivers, T.'
'Parvez, M.'
_chemical_formula_moiety ?
_chemical_formula_sum 'C31 H25 N3 P2'
_chemical_formula_weight 501.51
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'C 1 2/c 1'
_symmetry_space_group_name_Hall '-C 2yc'
_cell_length_a 15.760(2)
_cell_length_b 10.832(2)
_cell_length_c 16.611(2)
_cell_angle_alpha 90.0
_cell_angle_beta 116.340(10)
_cell_angle_gamma 90.0
_cell_volume 2541.3(7)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 25
_cell_measurement_theta_min 10
_cell_measurement_theta_max 15
_cell_measurement_temperature 296
_exptl_crystal_description 'Block'
_exptl_crystal_colour ?
_exptl_crystal_size_max 0.40
_exptl_crystal_size_mid 0.23
_exptl_crystal_size_min 0.22
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 1.311
_exptl_crystal_density_meas ?
_exptl_absorpt_coefficient_mu 0.191
_exptl_absorpt_correction_type
;
empirical (DIFABS; Walker & Stuart, 1983)
;
_exptl_absorpt_correction_T_min 0.948
_exptl_absorpt_correction_T_max 1.045
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71093
_diffrn_measurement_device 'Enraf-Nonius CAD-4'
_diffrn_measurement_method '\w/2\q (1.0-6.67\% min^-1^)'
_diffrn_reflns_number 4011
_diffrn_reflns_av_R_equivalents 0.026
_diffrn_reflns_theta_max 30
_diffrn_reflns_limit_h_min 0
_diffrn_reflns_limit_h_max 22
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 15
_diffrn_reflns_limit_l_min -20
_diffrn_reflns_limit_l_max 20
_diffrn_standards_number 3
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time 60
_diffrn_standards_decay_% <1.5
_reflns_number_total 3892
_reflns_number_observed 2159
_reflns_observed_criterion I>3\s(I)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_obs 0.049
_refine_ls_wR_factor_obs 0.040
_refine_ls_goodness_of_fit_obs 1.77
_refine_ls_number_reflns 2159
_refine_ls_number_parameters 203
_refine_ls_hydrogen_treatment 'refxyz'
_refine_ls_weighting_scheme '1/\s^2^(F)'
_refine_ls_shift/esd_max <0.1
_refine_diff_density_max 0.25
_refine_diff_density_min -0.20
_refine_ls_extinction_method ?
_refine_ls_extinction_coef ?
_atom_type_scat_source
;
Cromer & Waber (1974) and Stewart, Davidson & Simpson (1965)
;
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
P(1) .41670(5) .00680(6) .25607(5)
N(1) .42870(10)
  -.1424(2) .26030(10)
N(2) .5000 .0847(3) .2500
C(1) .5000 -.1944(3) .2500
C(2) .5000 -.3332(3) .2500
C(3) .5576(2) -.3985(3) .2222(2)
C(4) .5567(2) -.5252(3) .2213(2)
C(5) .5000 -.5903(4) .2500
C(6) .4009(2) .0591(2) .3512(2)
C(7) .4700(2) .1276(3) .4189(2)
C(8) .4576(2) .1638(3) .4927(2)
C(9) .3758(3) .1353(3) .4987(2)
C(10) .3063(2) .0686(4) .4315(2)
C(11) .3185(2) .0304(3) .3580(2)
C(12) .3050(2) .0401(2) .1617(2)
C(13) .2821(2) .1608(3) .1334(2)
C(14) .1962(2) .1889(3) .0622(2)
C(15) .1324(2) .0981(3) .0183(2)
C(16) .1532(2) -.0209(3) .0459(2)
C(17) .2390(2) -.0514(3) .1177(2)
H(1) .594(2) -.359(3) .206(2)
H(2) .592(2) -.565(3) .201(2)
H(3) .5000 -.678(4) .2500
H(4) .526(2) .150(2) .411(2)
H(5) .499(2) .210(3) .538(2)
H(6) .369(2) .162(3) .552(2)
H(7) .247(2) .051(3) .431(2)
H(8) .274(2) -.014(2) .314(2)
H(9) .327(2) .221(2) .160(2)
H(10) .184(2) .266(3) .047(2)
H(11) .076(2) .120(3) -.032(2)
H(12) .111(2) -.088(2) .012(2)
H(13) .256(2) -.131(3) .140(2)