#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:28:04 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179897 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/93/7019386.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_7019386
loop_
_publ_author_name
'Banerjee, Chiranjib'
'Hughes, David L.'
'Bochmann, Manfred'
'Nann, Thomas'
_publ_section_title
;
 InP nanowires from surfactant-free thermolysis of single molecule
 precursors.
;
_journal_issue                   24
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7244
_journal_page_last               7248
_journal_paper_doi               10.1039/c2dt30283g
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C40 H64 In2 P2 Si4'
_chemical_formula_structural     '[{Bz2 In P(SiMe3)2}2]'
_chemical_formula_sum            'C40 H64 In2 P2 Si4'
_chemical_formula_weight         948.85
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 and CrysAlisPro RED'
_cell_angle_alpha                102.721(9)
_cell_angle_beta                 113.424(5)
_cell_angle_gamma                106.9540(10)
_cell_formula_units_Z            1
_cell_length_a                   10.6674(9)
_cell_length_b                   10.7597(2)
_cell_length_c                   12.1674(12)
_cell_measurement_reflns_used    14147
_cell_measurement_temperature    140(1)
_cell_measurement_theta_max      32.4662
_cell_measurement_theta_min      3.5718
_cell_volume                     1132.32(18)
_computing_cell_refinement
;
CrysAlisPro RED, Oxford Diffraction Ltd., Version 1.171.32.24
;
_computing_data_collection
;
CrysAlisPro CCD, Oxford Diffraction Ltd., Version 1.171.32.24
;
_computing_data_reduction
;
CrysAlisPro RED, Oxford Diffraction Ltd., Version 1.171.32.24
;
_computing_molecular_graphics    'ORTEP (Johnson, 1976 and Farrugia, 1997)'
_computing_publication_material
'SHELXL-97 (Sheldrick, 2008) and WINGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      140(1)
_diffrn_detector_area_resol_mean 16.0050
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/CCD'
_diffrn_measurement_method       'Thin slice φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_av_sigmaI/netI    0.0290
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            23201
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         3.70
_exptl_absorpt_coefficient_mu    1.220
_exptl_absorpt_correction_T_max  1.049
_exptl_absorpt_correction_T_min  0.942
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro RED, Oxford Diffraction Ltd., Version 1.171.32.24
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             488
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.29
_refine_diff_density_max         0.595
_refine_diff_density_min         -0.520
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         6588
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0203
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0304P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0522
_refine_ls_wR_factor_ref         0.0529
_reflns_number_gt                5849
_reflns_number_total             6588
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            c2dt30283g.txt
_cod_data_source_block           chiranb1
_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_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1132.32(15)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7019386
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
In In 0.285982(11) 0.406649(10) 0.403964(9) 0.01577(3) Uani 1 1 d .
P P 0.49707(4) 0.46724(4) 0.63735(3) 0.01621(7) Uani 1 1 d .
Si1 Si 0.46516(5) 0.27630(4) 0.68913(4) 0.02117(9) Uani 1 1 d .
C11 C 0.5106(2) 0.15526(19) 0.5939(2) 0.0349(4) Uani 1 1 d .
H11A H 0.4463 0.1299 0.5031 0.052 Uiso 1 1 calc R
H11B H 0.4950 0.0721 0.6133 0.052 Uiso 1 1 calc R
H11C H 0.6140 0.2010 0.6159 0.052 Uiso 1 1 calc R
C12 C 0.5883(2) 0.3271(2) 0.86552(18) 0.0378(4) Uani 1 1 d .
H12A H 0.5635 0.3897 0.9137 0.057 Uiso 1 1 calc R
H12B H 0.6919 0.3735 0.8883 0.057 Uiso 1 1 calc R
H12C H 0.5731 0.2444 0.8857 0.057 Uiso 1 1 calc R
C13 C 0.2633(2) 0.18733(19) 0.64534(19) 0.0334(4) Uani 1 1 d .
H13A H 0.2396 0.2500 0.6947 0.050 Uiso 1 1 calc R
H13B H 0.2472 0.1039 0.6643 0.050 Uiso 1 1 calc R
H13C H 0.1994 0.1625 0.5545 0.050 Uiso 1 1 calc R
Si2 Si 0.47905(5) 0.62829(5) 0.77658(4) 0.02074(8) Uani 1 1 d .
C21 C 0.6494(2) 0.70507(19) 0.93972(16) 0.0307(4) Uani 1 1 d .
H21A H 0.7377 0.7473 0.9335 0.046 Uiso 1 1 calc R
H21B H 0.6564 0.6322 0.9721 0.046 Uiso 1 1 calc R
H21C H 0.6420 0.7754 0.9978 0.046 Uiso 1 1 calc R
C22 C 0.4638(2) 0.76756(17) 0.70996(17) 0.0287(3) Uani 1 1 d .
H22A H 0.3755 0.7264 0.6259 0.043 Uiso 1 1 calc R
H22B H 0.5517 0.8088 0.7028 0.043 Uiso 1 1 calc R
H22C H 0.4565 0.8389 0.7670 0.043 Uiso 1 1 calc R
C23 C 0.3066(2) 0.54607(19) 0.78699(18) 0.0314(4) Uani 1 1 d .
H23A H 0.2193 0.5064 0.7024 0.047 Uiso 1 1 calc R
H23B H 0.2984 0.6162 0.8445 0.047 Uiso 1 1 calc R
H23C H 0.3132 0.4732 0.8194 0.047 Uiso 1 1 calc R
C3 C 0.17359(17) 0.17777(15) 0.28155(15) 0.0218(3) Uani 1 1 d .
H3A H 0.2180 0.1582 0.2278 0.026 Uiso 1 1 calc R
H3B H 0.1871 0.1239 0.3362 0.026 Uiso 1 1 calc R
C31 C 0.01098(17) 0.13726(14) 0.19885(15) 0.0200(3) Uani 1 1 d .
C32 C -0.0924(2) 0.09828(17) 0.24181(17) 0.0271(3) Uani 1 1 d .
H32 H -0.0601 0.0897 0.3218 0.032 Uiso 1 1 calc R
C33 C -0.2412(2) 0.07222(19) 0.16826(19) 0.0324(4) Uani 1 1 d .
H33 H -0.3076 0.0471 0.1994 0.039 Uiso 1 1 calc R
C34 C -0.2927(2) 0.08317(18) 0.0483(2) 0.0343(4) Uani 1 1 d .
H34 H -0.3925 0.0678 -0.0004 0.041 Uiso 1 1 calc R
C35 C -0.1935(2) 0.11726(19) 0.00210(18) 0.0329(4) Uani 1 1 d .
H35 H -0.2272 0.1228 -0.0791 0.040 Uiso 1 1 calc R
C36 C -0.04461(19) 0.14313(17) 0.07584(16) 0.0267(3) Uani 1 1 d .
H36 H 0.0204 0.1650 0.0429 0.032 Uiso 1 1 calc R
C4 C 0.11580(17) 0.48401(16) 0.40208(15) 0.0217(3) Uani 1 1 d .
H4A H 0.0190 0.4031 0.3574 0.026 Uiso 1 1 calc R
H4B H 0.1394 0.5250 0.4912 0.026 Uiso 1 1 calc R
C41 C 0.09673(17) 0.58920(15) 0.34221(15) 0.0196(3) Uani 1 1 d .
C42 C 0.0559(2) 0.55809(17) 0.21243(16) 0.0276(3) Uani 1 1 d .
H42 H 0.0450 0.4721 0.1634 0.033 Uiso 1 1 calc R
C43 C 0.0310(2) 0.6527(2) 0.15433(18) 0.0352(4) Uani 1 1 d .
H43 H 0.0027 0.6289 0.0671 0.042 Uiso 1 1 calc R
C44 C 0.0477(2) 0.78144(19) 0.22498(18) 0.0332(4) Uani 1 1 d .
H44 H 0.0314 0.8449 0.1862 0.040 Uiso 1 1 calc R
C45 C 0.0891(2) 0.81446(17) 0.35393(17) 0.0296(4) Uani 1 1 d .
H45 H 0.1015 0.9013 0.4029 0.035 Uiso 1 1 calc R
C46 C 0.11261(19) 0.71928(17) 0.41156(16) 0.0246(3) Uani 1 1 d .
H46 H 0.1396 0.7432 0.4986 0.030 Uiso 1 1 calc R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
In In -0.7276 1.3100 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_3
C4 In C3 110.00(6) .
C4 In P 113.17(4) .
C3 In P 112.77(4) .
C4 In P 123.12(4) 2_666
C3 In P 109.32(4) 2_666
P In P 86.652(14) 2_666
Si1 P Si2 108.01(2) .
Si1 P In 111.08(2) .
Si2 P In 107.64(2) .
Si1 P In 125.680(19) 2_666
Si2 P In 109.329(19) 2_666
In P In 93.348(14) 2_666
C11 Si1 C12 110.33(9) .
C11 Si1 C13 109.38(9) .
C12 Si1 C13 109.37(9) .
C11 Si1 P 108.49(6) .
C12 Si1 P 110.72(6) .
C13 Si1 P 108.53(6) .
Si1 C11 H11A 109.5 .
Si1 C11 H11B 109.5 .
H11A C11 H11B 109.5 .
Si1 C11 H11C 109.5 .
H11A C11 H11C 109.5 .
H11B C11 H11C 109.5 .
Si1 C12 H12A 109.5 .
Si1 C12 H12B 109.5 .
H12A C12 H12B 109.5 .
Si1 C12 H12C 109.5 .
H12A C12 H12C 109.5 .
H12B C12 H12C 109.5 .
Si1 C13 H13A 109.5 .
Si1 C13 H13B 109.5 .
H13A C13 H13B 109.5 .
Si1 C13 H13C 109.5 .
H13A C13 H13C 109.5 .
H13B C13 H13C 109.5 .
C21 Si2 C23 110.03(9) .
C21 Si2 C22 110.43(8) .
C23 Si2 C22 109.30(8) .
C21 Si2 P 110.05(6) .
C23 Si2 P 110.16(6) .
C22 Si2 P 106.81(6) .
Si2 C21 H21A 109.5 .
Si2 C21 H21B 109.5 .
H21A C21 H21B 109.5 .
Si2 C21 H21C 109.5 .
H21A C21 H21C 109.5 .
H21B C21 H21C 109.5 .
Si2 C22 H22A 109.5 .
Si2 C22 H22B 109.5 .
H22A C22 H22B 109.5 .
Si2 C22 H22C 109.5 .
H22A C22 H22C 109.5 .
H22B C22 H22C 109.5 .
Si2 C23 H23A 109.5 .
Si2 C23 H23B 109.5 .
H23A C23 H23B 109.5 .
Si2 C23 H23C 109.5 .
H23A C23 H23C 109.5 .
H23B C23 H23C 109.5 .
C31 C3 In 108.73(10) .
C31 C3 H3A 109.9 .
In C3 H3A 109.9 .
C31 C3 H3B 109.9 .
In C3 H3B 109.9 .
H3A C3 H3B 108.3 .
C32 C31 C36 116.98(15) .
C32 C31 C3 121.97(14) .
C36 C31 C3 120.98(14) .
C33 C32 C31 121.40(16) .
C33 C32 H32 119.3 .
C31 C32 H32 119.3 .
C32 C33 C34 120.55(17) .
C32 C33 H33 119.7 .
C34 C33 H33 119.7 .
C35 C34 C33 119.01(17) .
C35 C34 H34 120.5 .
C33 C34 H34 120.5 .
C36 C35 C34 120.32(16) .
C36 C35 H35 119.8 .
C34 C35 H35 119.8 .
C35 C36 C31 121.66(16) .
C35 C36 H36 119.2 .
C31 C36 H36 119.2 .
C41 C4 In 118.88(10) .
C41 C4 H4A 107.6 .
In C4 H4A 107.6 .
C41 C4 H4B 107.6 .
In C4 H4B 107.6 .
H4A C4 H4B 107.0 .
C46 C41 C42 117.11(14) .
C46 C41 C4 121.81(14) .
C42 C41 C4 121.02(14) .
C41 C42 C43 121.44(15) .
C41 C42 H42 119.3 .
C43 C42 H42 119.3 .
C44 C43 C42 120.54(16) .
C44 C43 H43 119.7 .
C42 C43 H43 119.7 .
C45 C44 C43 118.83(15) .
C45 C44 H44 120.6 .
C43 C44 H44 120.6 .
C44 C45 C46 120.57(15) .
C44 C45 H45 119.7 .
C46 C45 H45 119.7 .
C41 C46 C45 121.50(15) .
C41 C46 H46 119.2 .
C45 C46 H46 119.2 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
In C4 2.2013(14) .
In C3 2.2279(15) .
In P 2.6085(5) .
In P 2.6160(4) 2_666
P Si1 2.2507(5) .
P Si2 2.2516(6) .
P In 2.6160(4) 2_666
Si1 C11 1.8500(18) .
Si1 C12 1.8584(19) .
Si1 C13 1.8707(19) .
C11 H11A 0.9600 .
C11 H11B 0.9600 .
C11 H11C 0.9600 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 H13A 0.9600 .
C13 H13B 0.9600 .
C13 H13C 0.9600 .
Si2 C21 1.8599(18) .
Si2 C23 1.8624(18) .
Si2 C22 1.8711(16) .
C21 H21A 0.9600 .
C21 H21B 0.9600 .
C21 H21C 0.9600 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 H23A 0.9600 .
C23 H23B 0.9600 .
C23 H23C 0.9600 .
C3 C31 1.480(2) .
C3 H3A 0.9700 .
C3 H3B 0.9700 .
C31 C32 1.396(2) .
C31 C36 1.398(2) .
C32 C33 1.378(2) .
C32 H32 0.9300 .
C33 C34 1.387(3) .
C33 H33 0.9300 .
C34 C35 1.381(3) .
C34 H34 0.9300 .
C35 C36 1.380(2) .
C35 H35 0.9300 .
C36 H36 0.9300 .
C4 C41 1.4941(19) .
C4 H4A 0.9700 .
C4 H4B 0.9700 .
C41 C46 1.388(2) .
C41 C42 1.389(2) .
C42 C43 1.390(2) .
C42 H42 0.9300 .
C43 C44 1.378(3) .
C43 H43 0.9300 .
C44 C45 1.377(3) .
C44 H44 0.9300 .
C45 C46 1.389(2) .
C45 H45 0.9300 .
C46 H46 0.9300 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C4 In P Si1 104.79(5) . .
C3 In P Si1 -20.88(5) . .
P In P Si1 -130.44(2) 2_666 .
C4 In P Si2 -13.27(5) . .
C3 In P Si2 -138.94(5) . .
P In P Si2 111.50(2) 2_666 .
C4 In P In -124.77(4) . 2_666
C3 In P In 109.56(5) . 2_666
P In P In 0.0 2_666 2_666
Si2 P Si1 C11 -170.81(7) . .
In P Si1 C11 71.36(7) . .
In P Si1 C11 -39.36(8) 2_666 .
Si2 P Si1 C12 -49.61(8) . .
In P Si1 C12 -167.44(7) . .
In P Si1 C12 81.84(8) 2_666 .
Si2 P Si1 C13 70.45(7) . .
In P Si1 C13 -47.38(7) . .
In P Si1 C13 -158.10(7) 2_666 .
Si1 P Si2 C21 72.15(7) . .
In P Si2 C21 -167.83(6) . .
In P Si2 C21 -67.66(7) 2_666 .
Si1 P Si2 C23 -49.34(7) . .
In P Si2 C23 70.67(7) . .
In P Si2 C23 170.84(6) 2_666 .
Si1 P Si2 C22 -167.95(6) . .
In P Si2 C22 -47.93(6) . .
In P Si2 C22 52.23(6) 2_666 .
C4 In C3 C31 15.19(12) . .
P In C3 C31 142.55(9) . .
P In C3 C31 -122.86(9) 2_666 .
In C3 C31 C32 -86.58(15) . .
In C3 C31 C36 90.24(15) . .
C36 C31 C32 C33 -2.5(2) . .
C3 C31 C32 C33 174.47(15) . .
C31 C32 C33 C34 0.5(3) . .
C32 C33 C34 C35 1.5(3) . .
C33 C34 C35 C36 -1.5(3) . .
C34 C35 C36 C31 -0.6(3) . .
C32 C31 C36 C35 2.6(2) . .
C3 C31 C36 C35 -174.41(15) . .
C3 In C4 C41 -114.84(12) . .
P In C4 C41 118.02(11) . .
P In C4 C41 16.29(14) 2_666 .
In C4 C41 C46 -122.53(14) . .
In C4 C41 C42 60.22(18) . .
C46 C41 C42 C43 -0.5(3) . .
C4 C41 C42 C43 176.92(16) . .
C41 C42 C43 C44 0.7(3) . .
C42 C43 C44 C45 -0.2(3) . .
C43 C44 C45 C46 -0.4(3) . .
C42 C41 C46 C45 -0.2(2) . .
C4 C41 C46 C45 -177.53(15) . .
C44 C45 C46 C41 0.6(3) . .
