#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/50/2005060.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2005060
loop_
_publ_author_name
'Bould, J.'
'Rath, N. P.'
'Barton, L.'
_publ_section_title
;
 [(CO)H(PPh₃)₂-arachno-OsB₃H₈]
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1388
_journal_page_last               1390
_journal_paper_doi               10.1107/S0108270195017239
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'Os (B3 H8) (H) (CO) (C18 H15 P)2]'
_chemical_formula_moiety         'C37 H39 B3 O1 Os1 P2'
_chemical_formula_sum            'C37 H39 B3 O Os P2'
_chemical_formula_weight         784.25
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 108.59(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.116(4)
_cell_length_b                   9.960(3)
_cell_length_c                   21.416(5)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      11.0
_cell_measurement_theta_min      8.5
_cell_volume                     3460.4(16)
_diffrn_measurement_device       'Siemens R3/mv'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            6347
_diffrn_reflns_theta_max         25.0
_diffrn_standards_decay_%        '50% (crystal decay)'
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.806
_exptl_absorpt_correction_T_max  0.7557
_exptl_absorpt_correction_T_min  0.3187
_exptl_absorpt_correction_type   'empirical (SHELXA; Sheldrick, 1993)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      1.505
_exptl_crystal_description       'hexagonal-shaped plate'
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.924
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.935
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     400
_refine_ls_number_reflns         6129
_refine_ls_R_factor_obs          0.0471
_refine_ls_shift/esd_max         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+0.0588P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.1129
_reflns_number_observed          4231
_reflns_number_total             6129
_reflns_observed_criterion       >4\s(F)
_cod_data_source_file            sz1031.cif
_cod_data_source_block           sz1031a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(Fo^2^)+0.0588P)^2^]
where P=(Fo^2^+2F~c~^2^)/3' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(Fo^2^)+0.0588P)^2^] where
P=(Fo^2^+2F~c~^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3460(2)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C37 H39 B3 O1 Os1 P2'
_cod_database_code               2005060
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-x,1/2+y,1/2-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Os(2) .4224(1) .1135(1) .1744(1) .034(1)
P(1) .3630(1) .2057(2) .0684(1) .032(1)
P(2) .4979(1) .0382(2) .2810(1) .039(1)
O .5722(5) .0358(9) .1355(3) .084(2)
C(1) .2900(5) .0976(8) .0093(4) .034(2)
C(2) .2073(5) .1209(9) -.0124(4) .048(2)
C(3) .1546(6) .0315(11) -.0558(5) .067(3)
C(4) .1845(7) -.0807(10) -.0792(5) .064(3)
C(5) .2671(6) -.1025(9) -.0579(4) .057(2)
C(6) .3196(6) -.0183(9) -.0137(4) .049(2)
C(7) .3080(5) .3657(8) .0616(4) .038(2)
C(8) .3035(6) .4372(9) .1157(4) .056(3)
C(9) .2678(7) .5645(10) .1089(5) .063(3)
C(10) .2343(6) .6206(10) .0473(5) .057(2)
C(11) .2385(5) .5504(9) -.0071(4) .044(2)
C(12) .2726(5) .4240(8) -.0016(4) .043(2)
C(13) .4389(5) .2521(8) .0285(4) .034(2)
C(14) .5069(6) .3253(10) .0634(4) .052(2)
C(15) .5660(6) .3694(10) .0355(5) .059(3)
C(16) .5555(6) .3387(10) -.0294(5) .056(2)
C(17) .4889(6) .2691(10) -.0637(5) .062(3)
C(18) .4291(6) .2267(10) -.0376(4) .056(2)
C(19) .4878(6) -.1432(9) .2926(4) .049(2)
C(20) .5037(7) -.2275(10) .2466(4) .062(3)
C(21) .4935(7) -.3642(11) .2491(5) .074(3)
C(22) .4668(7) -.4204(11) .2964(6) .077(3)
C(23) .4510(7) -.3375(12) .3420(5) .072(3)
C(24) .4641(6) -.1993(11) .3421(4) .055(3)
C(25) .4850(5) .1188(9) .3541(4) .044(2)
C(26) .5383(5) .0859(10) .4175(4) .053(2)
C(27) .5324(6) .1509(11) .4716(4) .060(3)
C(28) .4737(7) .2496(11) .4659(4) .064(3)
C(29) .4225(6) .2862(10) .4040(4) .058(3)
C(30) .4272(5) .2212(9) .3487(4) .044(2)
C(31) .6072(6) .0679(10) .2979(4) .050(2)
C(32) .6655(6) -.0332(14) .3018(5) .078(3)
C(33) .7464(9) -.001(2) .3086(7) .119(7)
C(34) .7739(9) .126(3) .3156(7) .128(8)
C(35) .7192(9) .2238(18) .3131(6) .111(5)
C(36) .6362(6) .1987(14) .3040(5) .076(3)
C(37) .5126(6) .0668(10) .1503(5) .061(3)
B(1) .2822(5) .1129(11) .1801(4) .039(2)
B(3) .3085(6) -.0444(11) .1563(5) .046(3)
B(4) .2745(7) -.0289(12) .2286(5) .055(3)
H(2A) .1860(5) .1967(9) .0017(4) .080
H(3A) .0981(6) .0473(11) -.0695(5) .080
H(4A) .1490(7) -.1394(10) -.1087(5) .080
H(5A) .2883(6) -.1763(9) -.0737(4) .080
H(6A) .3756(6) -.0377(9) .0015(4) .080
H(8A) .3246(6) .3996(9) .1575(4) .080
H(9A) .2666(7) .6117(10) .1461(5) .080
H(10A) .2093(6) .7046(10) .0424(5) .080
H(11A) .2177(5) .5894(9) -.0485(4) .080
H(12A) .2725(5) .3771(8) -.0392(4) .080
H(14A) .5138(6) .3463(10) .1072(4) .080
H(15A) .6115(6) .4186(10) .0603(5) .080
H(16A) .5941(6) .3660(10) -.0490(5) .080
H(17A) .4826(6) .2481(10) -.1074(5) .080
H(18A) .3827(6) .1816(10) -.0639(4) .080
H(20A) .5216(7) -.1911(10) .2136(4) .080
H(21A) .5051(7) -.4189(11) .2179(5) .080
H(22A) .4594(7) -.5127(11) .2978(6) .080
H(23A) .4310(7) -.3745(12) .3738(5) .080
H(24A) .4569(6) -.1459(11) .3755(4) .080
H(26A) .5778(5) .0193(10) .4223(4) .080
H(27A) .5682(6) .1287(11) .5130(4) .080
H(28A) .4687(7) .2911(11) .5033(4) .080
H(29A) .3846(6) .3553(10) .3998(4) .080
H(30A) .3918(5) .2454(9) .3075(4) .080
H(32A) .6496(6) -.1228(14) .2998(5) .080
H(33A) .7830(9) -.0701(22) .3083(7) .080
H(34A) .8291(9) .1451(25) .3220(7) .080
H(35A) .7375(9) .3124(18) .3177(6) .080
H(36A) .6003(6) .2698(14) .3020(5) .080
H(2) .4830(56) .2661(93) .1963(41) .080
H(1) .2246 .1638 .1417 .080
H(12) .3515 .1843 .1900 .080
H(14) .2638 .1171 .2236 .080
H(3) .2643 -.0766 .1057 .080
H(23) .3778 -.0568 .1580 .080
H(34) .2970 -.0952 .2035 .080
H(4) .2057 -.0951 .2089 .080
H(4') .3247 -.0153 .2830 .080
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O C(37) Os(2) 179.1(8) yes
B(3) B(1) B(4) 62.2(6) yes
B(3) B(1) Os(2) 68.9(4) yes
B(4) B(1) Os(2) 106.7(6) yes
B(1) B(3) B(4) 59.8(5) yes
B(1) B(3) Os(2) 69.1(4) yes
B(4) B(3) Os(2) 105.4(6) yes
B(1) B(4) B(3) 58.0(5) no
C(37) Os(2) B(3) 119.6(4) yes
P(1) Os(2) B(3) 91.2(2) yes
P(2) Os(2) B(3) 96.5(2) yes
C(37) Os(2) P(1) 88.3(3) yes
C(37) Os(2) P(2) 86.6(3) yes
P(1) Os(2) P(2) 172.21(7) no
C(37) Os(2) B(3) 119.6(4) yes
P(1) Os(2) B(3) 91.2(2) yes
P(2) Os(2) B(3) 96.5(2) yes
P(1) Os(2) B(1) 85.4(2) yes
C(37) Os(2) B(1) 60.2(4) yes
P(2) Os(2) B(1) 101.2(2) yes
B(3) Os(2) B(1) 42.1(3) no
C(1) P(1) C(13) 104.9(3) yes
C(1) P(1) C(7) 103.8(4) yes
C(13) P(1) C(7) 99.6(3) yes
C(1) P(1) Os(2) 115.4(3) yes
C(13) P(1) Os(2) 113.3(3) yes
C(7) P(1) Os(2) 117.8(2) yes
C(31) P(2) C(25) 98.9(4) yes
C(31) P(2) C(19) 105.6(4) yes
C(25) P(2) C(19) 105.8(4) yes
C(31) P(2) Os(2) 110.7(3) yes
C(25) P(2) Os(2) 120.6(3) yes
C(19) P(2) Os(2) 113.4(3) yes
C(2) C(1) C(6) 118.0(8) no
C(2) C(1) P(1) 123.0(6) no
C(6) C(1) P(1) 118.9(6) no
C(1) C(2) C(3) 120.1(8) no
C(4) C(3) C(2) 121.4(9) no
C(5) C(4) C(3) 118.2(9) no
C(4) C(5) C(6) 121.3(9) no
C(5) C(6) C(1) 121.0(8) no
C(8) C(7) C(12) 117.9(8) no
C(8) C(7) P(1) 123.1(7) no
C(12) C(7) P(1) 118.8(6) no
C(7) C(8) C(9) 121.4(9) no
C(10) C(9) C(8) 120.2(9) no
C(9) C(10) C(11) 119.0(9) no
C(12) C(11) C(10) 121.8(8) no
C(11) C(12) C(7) 119.7(8) no
C(14) C(13) C(18) 117.1(7) no
C(14) C(13) P(1) 119.0(6) no
C(18) C(13) P(1) 123.7(6) no
C(13) C(14) C(15) 122.3(8) no
C(16) C(15) C(14) 118.8(9) no
C(17) C(16) C(15) 118.9(8) no
C(16) C(17) C(18) 123.3(9) no
C(17) C(18) C(13) 119.4(9) no
C(24) C(19) C(20) 118.5(9) no
C(24) C(19) P(2) 124.8(7) no
C(20) C(19) P(2) 116.8(7) no
C(21) C(20) C(19) 121.1(9) no
C(22) C(21) C(20) 120.9(11) no
C(21) C(22) C(23) 118.3(10) no
C(22) C(23) C(24) 121.9(10) no
C(19) C(24) C(23) 119.3(10) no
C(30) C(25) C(26) 118.1(8) no
C(30) C(25) P(2) 121.5(6) no
C(26) C(25) P(2) 120.2(7) no
C(27) C(26) C(25) 120.6(9) no
C(26) C(27) C(28) 120.8(9) no
C(27) C(28) C(29) 119.6(8) no
C(30) C(29) C(28) 120.5(9) no
C(29) C(30) C(25) 120.4(8) no
C(36) C(31) C(32) 116.3(10) no
C(36) C(31) P(2) 119.2(7) no
C(32) C(31) P(2) 124.4(9) no
C(33) C(32) C(31) 120.7(14) no
C(34) C(33) C(32) 122(2) no
C(33) C(34) C(35) 118(2) no
C(34) C(35) C(36) 123(2) no
C(31) C(36) C(35) 120.1(13) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Os(2) B(1) 2.441(8) no
P(1) C(1) 1.820(8) yes
P(1) C(13) 1.827(8) yes
P(1) C(7) 1.834(8) yes
P(2) C(31) 1.813(10) yes
P(2) C(25) 1.834(8) yes
P(2) C(19) 1.839(9) yes
O C(37) 1.202(11) yes
B(1) B(3) 1.75(2) no
B(1) B(4) 1.783(14) no
B(3) B(4) 1.827(13) no
Os(2) C(37) 1.837(12) yes
Os(2) P(1) 2.358(2) yes
Os(2) P(2) 2.359(2) yes
Os(2) B(3) 2.437(10) no
C(1) C(2) 1.362(11) no
C(1) C(6) 1.410(11) no
C(2) C(3) 1.392(12) no
C(3) C(4) 1.387(13) no
C(4) C(5) 1.357(13) no
C(5) C(6) 1.365(11) no
C(7) C(8) 1.382(11) no
C(7) C(12) 1.420(11) no
C(8) C(9) 1.395(12) no
C(9) C(10) 1.379(13) no
C(10) C(11) 1.379(12) no
C(11) C(12) 1.377(11) no
C(13) C(14) 1.374(11) no
C(13) C(18) 1.395(11) no
C(14) C(15) 1.401(11) no
C(15) C(16) 1.377(12) no
C(16) C(17) 1.336(12) no
C(17) C(18) 1.379(12) no
C(19) C(24) 1.369(11) no
C(19) C(20) 1.387(12) no
C(20) C(21) 1.376(13) no
C(21) C(22) 1.36(2) no
C(22) C(23) 1.37(2) no
C(23) C(24) 1.394(14) no
C(25) C(30) 1.400(11) no
C(25) C(26) 1.412(11) no
C(26) C(27) 1.360(12) no
C(27) C(28) 1.382(13) no
C(28) C(29) 1.385(13) no
C(29) C(30) 1.374(11) no
C(31) C(36) 1.38(2) no
C(31) C(32) 1.401(14) no
C(32) C(33) 1.38(2) no
C(33) C(34) 1.34(2) no
C(34) C(35) 1.34(2) no
C(35) C(36) 1.39(2) no
