#------------------------------------------------------------------------------
#$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $
#$Revision: 26848 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/37/2003741.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_2003741
_publ_section_title
;
(3-tert-Butylisocyanide)-3,8-bis(dimethylphenylphosphine)octahydro-
1,2-diarsa-3-palla-closo-dodecaboron(1+) Hexafluoroantimonate
;
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1498
_journal_page_last               1500
_journal_volume                  51
_journal_year                    1995
_chemical_compound_source        'synthesised by the authors'
_chemical_formula_moiety         '(C21 H39 As2 B9 N P2 Pd) (Sb F6)'
_chemical_formula_structural
'((C4 H9 N C)(P(C H3)2 (C6 H5))2 (Pd As2 B9 H8)) 1+, Sb F6 1-'
_chemical_formula_sum            'C21 H39 As2 B9 F6 N P2 Pd Sb'
_chemical_formula_weight         956.75
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                96.6120(9)
_cell_angle_beta                 102.2910(10)
_cell_angle_gamma                105.039(8)
_cell_formula_units_Z            2
_cell_length_a                   9.9342(8)
_cell_length_b                   13.0495(13)
_cell_length_c                   15.3141(14)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291(1)
_cell_measurement_theta_max      21.00
_cell_measurement_theta_min      14.50
_cell_volume                     1842.5(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       '\q/2\q scan'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7201
_diffrn_reflns_theta_max         25.90
_diffrn_standards_decay_%        'no decay, variation 1.0'
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.136
_exptl_absorpt_correction_T_max  0.7032
_exptl_absorpt_correction_T_min  0.5700
_exptl_absorpt_correction_type   'empirical, 9 \y scans at 4\% steps'
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.725
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.12
_exptl_crystal_size_rad          ?
_refine_diff_density_max         0.728
_refine_diff_density_min         '-1.101 e \%A^-3^, 0.95\%A from As2'
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.026
_refine_ls_goodness_of_fit_obs   1.216
_refine_ls_hydrogen_treatment    ?
_refine_ls_number_parameters     401
_refine_ls_number_reflns         7201
_refine_ls_R_factor_obs          0.0430
_refine_ls_shift/esd_max         -0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_scheme
'calc w=1/[\s^2^(Fo^2^)+(0.0644P)^2^] where P=(Fo^2^+2F~c~^2^)/3'
_refine_ls_wR_factor_all         0.1176
_refine_ls_wR_factor_obs         0.1071
_reflns_number_observed          4403
_reflns_number_total             7201
_reflns_observed_criterion       >2\s(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               2003741
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_22
_atom_site_aniso_U_23
_atom_site_aniso_U_33
Pd3 0.0465(2) -0.0052(2) 0.0072(2) 0.0518(3) 0.0148(2) 0.0417(2)
Sb 0.1127(4) 0.0274(3) 0.0250(3) 0.0903(4) 0.0116(2) 0.0566(3)
As1 0.0407(3) 0.0157(3) 0.0273(3) 0.0753(4) 0.0398(4) 0.0981(5)
As2 0.0784(5) -0.0203(3) 0.0227(3) 0.0473(3) 0.0065(3) 0.0590(4)
P1 0.0788(13) -0.0248(11) 0.0125(9) 0.0979(14) -0.0095(9) 0.0488(9)
P2 0.0367(7) 0.0139(6) 0.0111(6) 0.0451(7) 0.0165(6) 0.0474(7)
N 0.075(4) 0.005(3) 0.013(3) 0.086(4) 0.036(3) 0.057(3)
B4 0.037(3) 0.016(2) 0.025(3) 0.036(3) 0.016(3) 0.063(4)
B5 0.064(4) 0.009(3) 0.040(3) 0.036(3) 0.001(3) 0.070(4)
B6 0.065(4) 0.004(3) 0.037(4) 0.049(4) 0.010(3) 0.067(4)
B7 0.075(5) 0.016(3) 0.039(4) 0.036(3) 0.018(3) 0.063(4)
B8 0.034(3) 0.011(2) 0.009(2) 0.035(3) 0.013(2) 0.044(3)
B9 0.054(4) 0.005(3) 0.020(3) 0.043(3) 0.006(3) 0.045(3)
B10 0.068(4) 0.003(3) 0.023(3) 0.051(4) 0.012(3) 0.049(4)
B11 0.092(5) 0.015(3) 0.030(4) 0.030(3) 0.022(3) 0.062(4)
B12 0.066(4) 0.024(3) 0.016(3) 0.052(4) 0.026(3) 0.056(4)
F1 0.174(6) 0.049(4) -0.013(4) 0.170(6) 0.034(4) 0.100(4)
F2 0.169(6) 0.016(5) -0.030(4) 0.228(7) 0.052(4) 0.105(4)
F3 0.316(11) 0.022(5) -0.105(8) 0.097(4) 0.013(5) 0.241(9)
F4 0.185(7) 0.090(7) 0.066(5) 0.317(11) 0.059(6) 0.131(5)
F5 0.383(15) 0.066(7) -0.024(12) 0.109(6) 0.017(7) 0.327(13)
F6 0.191(8) 0.121(11) 0.099(6) 0.633(22) 0.009(10) 0.145(6)
C11 0.081(5) -0.013(4) -0.005(3) 0.074(5) 0.008(3) 0.038(3)
C12 0.079(5) -0.001(5) 0.001(4) 0.093(6) 0.011(4) 0.072(5)
C13 0.079(6) 0.003(7) 0.006(5) 0.186(11) 0.026(7) 0.081(6)
C14 0.136(10) -0.068(9) -0.006(7) 0.151(12) 0.041(7) 0.074(6)
C15 0.177(12) -0.032(8) -0.024(7) 0.089(7) 0.021(5) 0.066(5)
C16 0.125(7) -0.011(5) -0.011(4) 0.072(5) 0.013(3) 0.056(4)
C17 0.221(12) -0.101(9) 0.034(6) 0.172(10) 0.006(5) 0.047(4)
C18 0.085(7) 0.025(7) 0.018(6) 0.217(12) -0.121(9) 0.167(10)
C21 0.033(3) 0.014(2) 0.012(2) 0.047(3) 0.009(2) 0.052(3)
C22 0.061(4) 0.015(3) 0.006(3) 0.052(3) 0.010(3) 0.057(3)
C23 0.067(4) 0.028(3) 0.004(3) 0.074(4) 0.012(3) 0.054(3)
C24 0.050(4) 0.013(4) 0.007(3) 0.103(6) 0.003(4) 0.052(3)
C25 0.062(4) 0.002(3) 0.010(4) 0.056(4) -0.008(3) 0.080(4)
C26 0.044(3) 0.011(3) 0.006(3) 0.051(3) 0.010(3) 0.083(4)
C27 0.053(4) 0.028(3) 0.015(3) 0.083(4) 0.010(3) 0.055(3)
C28 0.043(3) 0.012(3) 0.020(3) 0.078(4) 0.050(4) 0.088(4)
C31 0.062(4) 0.000(3) 0.004(3) 0.087(5) 0.029(3) 0.054(4)
C32 0.085(5) 0.023(4) 0.025(3) 0.091(5) 0.046(4) 0.060(4)
C33 0.213(15) 0.031(8) 0.034(7) 0.092(8) 0.038(5) 0.063(6)
C34 0.181(14) 0.104(11) 0.102(11) 0.162(13) 0.085(10) 0.135(11)
C35 0.104(8) 0.016(6) 0.027(7) 0.089(7) 0.065(7) 0.120(9)
loop_
_atom_site_label
_atom_site_occupancy
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pd3 1 0.21639(4) 0.80885(3) 0.18640(3) 0.05057(14)
Sb 1 0.76973(6) 0.72643(4) 0.42038(3) 0.0866(2)
As1 1 0.38647(6) 0.76139(6) 0.08680(5) 0.0681(2)
As2 1 0.35995(8) 0.94647(5) 0.11186(4) 0.0685(2)
P1 1 0.2783(2) 0.9402(2) 0.31649(12) 0.0875(7)
P2 1 -0.15502(14) 0.70551(11) 0.08108(9) 0.0420(3)
N 1 0.1883(6) 0.6222(4) 0.2993(3) 0.075(2)
B4 1 0.1526(6) 0.6791(4) 0.0586(4) 0.0418(13)
B5 1 0.2322(7) 0.7094(5) -0.0397(5) 0.055(2)
B6 1 0.3352(8) 0.8502(5) -0.0237(5) 0.059(2)
B7 1 0.1206(8) 0.9005(5) 0.0817(4) 0.054(2)
B8 1 0.0298(6) 0.7607(4) 0.0572(4) 0.0372(12)
B9 1 0.0506(7) 0.7024(5) -0.0448(4) 0.0481(15)
B10 1 0.1594(8) 0.8042(5) -0.0904(4) 0.058(2)
B11 1 0.2084(8) 0.9259(5) -0.0128(5) 0.059(2)
B12 1 0.0348(8) 0.8320(5) -0.0329(4) 0.055(2)
F1 1 0.6337(7) 0.7240(5) 0.3154(4) 0.155(2)
F2 1 0.8999(7) 0.7211(6) 0.5223(4) 0.184(3)
F3 1 0.7192(11) 0.5817(5) 0.3916(6) 0.255(5)
F4 1 0.9111(9) 0.7339(8) 0.3577(5) 0.202(3)
F5 1 0.8297(13) 0.8681(6) 0.4437(8) 0.294(6)
F6 1 0.6434(10) 0.7276(13) 0.4858(6) 0.319(7)
C11 1 0.4567(8) 1.0329(6) 0.3326(4) 0.074(2)
C12 1 0.5709(9) 0.9920(7) 0.3326(5) 0.090(2)
C13 1 0.7067(10) 1.0599(11) 0.3432(6) 0.124(4)
C14 1 0.7266(14) 1.1677(12) 0.3524(7) 0.145(6)
C15 1 0.6176(15) 1.2100(9) 0.3511(6) 0.133(5)
C16 1 0.4807(10) 1.1430(6) 0.3421(4) 0.097(3)
C17 1 0.2895(13) 0.8893(8) 0.4217(5) 0.179(6)
C18 1 0.1534(10) 1.0189(9) 0.3189(8) 0.175(6)
C21 1 -0.2980(5) 0.6588(4) -0.0216(3) 0.0432(12)
C22 1 -0.3564(6) 0.7317(5) -0.0642(4) 0.0585(15)
C23 1 -0.4609(7) 0.6980(5) -0.1452(4) 0.065(2)
C24 1 -0.5051(7) 0.5896(6) -0.1859(4) 0.072(2)
C25 1 -0.4488(7) 0.5180(5) -0.1437(5) 0.072(2)
C26 1 -0.3470(6) 0.5506(5) -0.0628(4) 0.062(2)
C27 1 -0.1972(6) 0.8075(5) 0.1518(4) 0.062(2)
C28 1 -0.1579(6) 0.5955(5) 0.1402(4) 0.068(2)
C31 1 0.2014(7) 0.6902(6) 0.2600(4) 0.072(2)
C32 1 0.1760(7) 0.5337(5) 0.3518(4) 0.076(2)
C33 0.795(13) 0.2160(12) 0.5844(7) 0.4481(5) 0.123(5)
C34 0.795(13) 0.2688(11) 0.4678(9) 0.3294(7) 0.134(6)
C35 0.795(13) 0.0179(8) 0.4657(7) 0.3228(6) 0.103(4)
C33A 0.205(13) 0.090(3) 0.551(3) 0.4175(18) 0.107(11)
C34A 0.205(13) 0.3324(15) 0.554(3) 0.402(2) 0.107(11)
C35A 0.205(13) 0.118(3) 0.4232(17) 0.296(2) 0.107(11)
H4 1 0.1284 0.5994 0.0787 0.050
H5 1 0.2585 0.6463 -0.0811 0.066
H6 1 0.4241 0.8774 -0.0557 0.071
H7 1 0.0750 0.9583 0.1143 0.065
H9 1 -0.0365 0.6341 -0.0888 0.058
H10 1 0.1428 0.8038 -0.1639 0.069
H11 1 0.2228 1.0042 -0.0354 0.071
H12 1 -0.0616 0.8495 -0.0705 0.066
H12A 1 0.5562 0.9178 0.3255 0.108
H13 1 0.7842 1.0322 0.3440 0.149
H14 1 0.8188 1.2135 0.3599 0.174
H15 1 0.6337 1.2842 0.3563 0.159
H16 1 0.4046 1.1721 0.3423 0.116
H17A 1 0.3544 0.8459 0.4264 0.268
H17B 1 0.1957 0.8463 0.4229 0.268
H17C 1 0.3243 0.9487 0.4719 0.268
H18A 1 0.1406 1.0495 0.2647 0.263
H18B 1 0.1909 1.0757 0.3711 0.263
H18C 1 0.0623 0.9733 0.3221 0.263
H22 1 -0.3245 0.8043 -0.0375 0.070
H23 1 -0.5013 0.7469 -0.1724 0.078
H24 1 -0.5728 0.5661 -0.2417 0.086
H25 1 -0.4805 0.4455 -0.1706 0.086
H26 1 -0.3101 0.5004 -0.0352 0.074
H27A 1 -0.1967 0.8685 0.1221 0.093
H27B 1 -0.1264 0.8298 0.2091 0.093
H27C 1 -0.2908 0.7784 0.1616 0.093
H28A 1 -0.0825 0.6182 0.1954 0.101
H28B 1 -0.1434 0.5372 0.1026 0.101
H28C 1 -0.2494 0.5718 0.1543 0.101
H33A 0.795(13) 0.1522 0.6261 0.4582 0.185
H33B 0.795(13) 0.3132 0.6308 0.4641 0.185
H33C 0.795(13) 0.2085 0.5295 0.4850 0.185
H34A 0.795(13) 0.2372 0.4369 0.2658 0.201
H34B 0.795(13) 0.2627 0.4111 0.3645 0.201
H34C 0.795(13) 0.3668 0.5125 0.3432 0.201
H35A 0.795(13) -0.0065 0.4335 0.2597 0.155
H35B 0.795(13) -0.0422 0.5109 0.3317 0.155
H35C 0.795(13) 0.0031 0.4101 0.3587 0.155
H33D 0.205(13) 0.1299 0.6233 0.4520 0.161
H33E 0.205(13) 0.0914 0.5004 0.4579 0.161
H33F 0.205(13) -0.0080 0.5416 0.3850 0.161
H34D 0.205(13) 0.3697 0.6264 0.4355 0.161
H34E 0.205(13) 0.3875 0.5447 0.3585 0.161
H34F 0.205(13) 0.3390 0.5040 0.4425 0.161
H35D 0.205(13) 0.1756 0.4150 0.2543 0.161
H35E 0.205(13) 0.0203 0.4125 0.2627 0.161
H35F 0.205(13) 0.1202 0.3709 0.3351 0.161
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_source
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
C C 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0033 0.0016
H H 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0000 0.0000
As As 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0499 2.0058
B B 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0013 0.0007
F F 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0171 0.0103
N N 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.0061 0.0033
P P 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' 0.1023 0.0942
Pd Pd 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' -0.9988 1.0072
Sb Sb 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' -0.5866 1.5461