#------------------------------------------------------------------------------
#$Date: 2008-01-13 22:15:36 +0000 (Sun, 13 Jan 2008) $
#$Revision: 14 $
#$URL: svn://www.crystallography.net/cod/cif/2/2002083.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_2002083
_journal_name_full 'Acta Crystallographica, Section C'
_journal_year 1993
_journal_volume C49
_journal_page_first 131
_journal_page_last 132
loop_
_publ_author_name
'Wang, J.-C.'
'Wang, Y.'
_chemical_formula_moiety 'Au1[P1 (C6 H5)3]2 (C4 N3)'
_chemical_formula_sum 'C40 H30 Au1 N3 P2'
_chemical_formula_weight 811.62
_symmetry_cell_setting monoclinic
_symmetry_space_group_name_H-M 'P21/c'
_symmetry_space_group_name_Hall ?
_cell_length_a 12.336(2)
_cell_length_b 14.108(2)
_cell_length_c 19.875(8)
_cell_angle_alpha  90
_cell_angle_beta 97.44(2)
_cell_angle_gamma  90
_cell_volume 3430.(2)
_cell_formula_units_Z 4
_cell_measurement_reflns_used 25
_cell_measurement_theta_min 9.5
_cell_measurement_theta_max 14
_cell_measurement_temperature 298
_exptl_crystal_description 'crystal description?'
_exptl_crystal_colour 'colorless'
_exptl_crystal_size_max 0.40
_exptl_crystal_size_mid 0.30
_exptl_crystal_size_min 0.25
_exptl_crystal_size_rad ?
_exptl_crystal_density_diffrn 1.572
_exptl_crystal_density_meas ?
_exptl_absorpt_coefficient_mu 4.40
_exptl_absorpt_correction_type 'empirical'
_exptl_absorpt_correction_T_min 0.6788
_exptl_absorpt_correction_T_max 1.0000
_diffrn_radiation_type 'Mo K\a'
_diffrn_radiation_wavelength 0.71073
_diffrn_measurement_device 'Enraf-Nonius CAD-4'
_diffrn_measurement_method '\q/2\q'
_diffrn_reflns_number 6301
_diffrn_reflns_av_R_equivalents '?'
_diffrn_reflns_theta_max 25.0
_diffrn_reflns_limit_h_min -14
_diffrn_reflns_limit_h_max 14
_diffrn_reflns_limit_k_min 0
_diffrn_reflns_limit_k_max 16
_diffrn_reflns_limit_l_min 0
_diffrn_reflns_limit_l_max 23
_diffrn_standards_number 3
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time 120
_diffrn_standards_decay_% 3
_reflns_number_total 6014
_reflns_number_observed 2890
_reflns_observed_criterion I>3\s(I)
_refine_ls_structure_factor_coef F
_refine_ls_R_factor_obs 0.033
_refine_ls_wR_factor_obs 0.037
_refine_ls_goodness_of_fit_obs 0.495
_refine_ls_number_reflns 2890
_refine_ls_number_parameters 236
_refine_ls_hydrogen_treatment 'noref'
_refine_ls_weighting_scheme 'w = 4F~o~^2^/[\s^2^(I)+(0.02F~o~^2^)^2^]'
_refine_ls_shift/esd_max 0.05
_refine_diff_density_max 0.616
_refine_diff_density_min -0.586
_refine_ls_extinction_method ?
_refine_ls_extinction_coef ?
_atom_type_scat_source 'IntTabIV'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Au1 .24956(5) .09032(3) .25351(2)
P1 .1478(2) .0657(2) .15020(10)
P2 .3562(2) .0621(2) .35520(10)
N1 .2300(10)
   .2758(8) .2884(6)
N2 .4170(10)
   .5440(10)
   .3024(9)
N3 .0760(10)
   .5249(9) .1945(7)
C1 .2380(10)
   .3545(9) .2767(6)
C2 .3400(10)
   .5040(10)
   .2860(7)
C3 .1520(10)
   .4910(9) .2246(6)
C4 .2440(10)
   .4499(7) .2618(6)
C11 .0243(7) .1346(7) .1316(4)
C12 .0326(9) .2317(8) .1319(5)
C13 -.0591(9) .2898(9) .1158(5)
C14 -.1590(10)
 .2449(9) .1019(6)
C15 -.1700(10)
 .1497(9) .1035(6)
C16 -.0773(9) .0929(9) .1180(5)
C21 .2249(8) .0844(8) .0796(4)
C22 .3337(9) .0626(8) .0876(5)
C23 .3930(10)
.0707(9) .0327(6)
C24 .3410(10)
.0994(9) -.0290(6)
C25 .2330(10)
.1225(9) -.0375(6)
C26 .1724(9) .1171(7) .0170(5)
C31 .1095(7) -.0578(6) .1432(4)
C32 .1110(8) -.1084(7) .0830(5)
C33 .0887(9) -.2036(9) .0809(6)
C34 .0620(10)
-.2524(9) .1361(6)
C35 .0570(10)
-.2020(10)
 .1959(7)
C36 .0812(9) -.1048(9) .2000(6)
C41 .4543(8) .1532(7) .3857(5)
C42 .4760(9) .1731(7) .4539(5)
C43 .5540(9) .2427(8) .4760(6)
C44 .6090(10)
.2863(9) .4325(6)
C45 .5930(10)
.2650(10)
.3641(7)
C46 .5120(10)
.1970(10)
.3411(6)
C51 .2725(8) .0455(7) .4230(5)
C52 .1880(10)
.1099(9) .4283(6)
C53 .1260(10)
.1010(10)
.4812(6)
C54 .1450(10)
.0262(9) .5256(6)
C55 .2250(10)
-.0381(9) .5202(6)
C56 .2903(8) -.0281(7) .4687(5)
C61 .4333(8) -.0462(7) .3506(5)
C62 .3740(10)
-.1254(8) .3229(5)
C63 .4240(10)
-.2133(9) .3200(6)
C64 .5340(10)
-.2190(10)
 .3430(6)
C65 .5930(10)
-.1430(9) .3679(6)
C66 .5410(10)
-.0565(9) .3733(6)
H12 .1023 .2601 .1433
H13 -.0529 .3568 .1145
H14 -.2220 .2827 .0906
H15 -.2409 .1217 .0947
H16 -.0840 .0257 .1184
H22 .3688 .0419 .1304
H23 .4690 .0563 .0380
H24 .3811 .1033 -.0665
H25 .1985 .1424 -.0807
H26 .0975 .1349 .0119
H32 .1276 -.0768 .0434
H33 .0919 -.2369 .0396
H34 .0469 -.3184 .1336
H35 .0363 -.2332 .2344
H36 .0785 -.0714 .2412
H42 .4386 .1402 .4856
H43 .5674 .2583 .5228
H44 .6603 .3337 .4486
H45 .6352 .2953 .3334
H46 .4984 .1812 .2942
H52 .1739 .1594 .3960
H53 .0704 .1458 .4867
H54 .1011 .0196 .5611
H55 .2355 -.0895 .5511
H56 .3475 -.0721 .4651
H62 .2989 -.1186 .3059
H63 .3836 -.2674 .3028
H64 .5702 -.2781 .3412
H65 .6691 -.1487 .3816
H66 .5814 -.0039 .3931