#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/95/2009541.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_2009541
loop_
_publ_author_name
'Blake, A.J.'
'Ebsworth, E.A.V.'
'McIntosh, A.P.'
'Schröder, M.'
_publ_section_title
;
 A series of osmium carbonyl complexes with related terminal, bridging
 and capping phosphorus ligands
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              371
_journal_page_last               375
_journal_paper_doi               10.1107/S010827019300767X
_journal_volume                  50
_journal_year                    1994
_chemical_formula_sum            'C10 H5 O9 Os3 P'
_chemical_formula_weight         870.7
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ab 2ac'
_symmetry_space_group_name_H-M   'P c a b'
_atom_type_scat_source           'Cromer & Mann (1968) or inlaid'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            8
_cell_length_a                   17.108(4)
_cell_length_b                   14.229(4)
_cell_length_c                   14.485(9)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    298
_cell_measurement_theta_max      21
_cell_measurement_theta_min      3
_cell_volume                     3526(3)
_computing_structure_solution
;SHELXS84 (Sheldrick, 1984), SHELX76 (Sheldrick, 1976) and SHELXS86
(Sheldrick, 1986)
;
_diffrn_measurement_device       'Stoe Stadi-2 two-circle'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3296
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  720
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    21.73
_exptl_absorpt_correction_T_max  0.125
_exptl_absorpt_correction_T_min  0.010
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    3.280
_exptl_crystal_description       Spheroid
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.38
_refine_diff_density_min         -1.46
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.076
_refine_ls_hydrogen_treatment    'H atoms not refined'
_refine_ls_number_parameters     113
_refine_ls_number_reflns         1989
_refine_ls_R_factor_obs          0.0430
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(σ²F + 0.0008F²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0526
_reflns_number_observed          1989
_reflns_number_total             3296
_reflns_observed_criterion       F>6\s(F)
_cod_data_source_file            hu1044.cif
_cod_data_source_block           hu1044_structure_3_of_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/(\s^2^F + 0.0008F^2^)' 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^F +
0.0008F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3526
_cod_database_code               2009541
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Os(1) 0.20009(4) 0.3583(6) 0.09192(5) 0.0456(4)
Os(2) 0.07061(4) 0.23264(6) 0.03212(5) 0.0429(4)
Os(3) 0.04690(4) 0.35109(6) 0.18870(5) 0.0455(4)
P(1) 0.1393(3) 0.2336(4) 0.1700(4) 0.049(3)
C(11) 0.2600(12) 0.3979(18) 0.1928(16) 0.069(6)
C(12) 0.2175(13) 0.467(2) 0.0158(18) 0.074(7)
C(13) 0.2825(13) 0.2839(18) 0.0474(16) 0.069(6)
C(21) -0.0060(11) 0.1412(15) 0.0690(14) 0.051(5)
C(22) 0.0022(12) 0.3003(17) -0.0493(16) 0.066(6)
C(23) 0.1193(11) 0.1534(16) -0.0524(14) 0.056(5)
C(31) -0.0344(10) 0.2795(15) 0.2301(14) 0.054(5)
C(32) -0.0218(12) 0.4371(18) 0.1349(17) 0.071(6)
C(33) 0.0679(12) 0.4047(19) 0.3034(17) 0.075(7)
C(1p) 0.1855(12) 0.1464(18) 0.2451(18) 0.076(6)
O(11) 0.2938(9) 0.4291(14) 0.2571(13) 0.094(5)
O(12) 0.2299(10) 0.5268(14) -0.0338(13) 0.094(5)
O(13) 0.3335(10) 0.2404(14) 0.0169(13) 0.095(6)
O(21) -0.0521(9) 0.0903(14) 0.0874(12) 0.085(5)
O(22) -0.0411(9) 0.3444(12) -0.0931(12) 0.080(5)
O(23) 0.1494(9) 0.1025(13) -0.1042(12) 0.084(5)
O(31) -0.0902(9) 0.2345(14) 0.2526(13) 0.095(5)
O(32) -0.0628(10) 0.4918(15) 0.0946(14) 0.102(6)
O(33) 0.0874(10) 0.4390(14) 0.3750(14) 0.097(5)
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
Os(2) Os(1) Os(3) 57.33(3) yes
Os(1) Os(2) Os(3) 61.28(3) yes
Os(1) Os(3) Os(2) 61.40(3) yes
Os(2) Os(1) P(1) 49.89(13) yes
Os(3) Os(1) P(1) 49.92(13) yes
Os(1) Os(2) P(1) 50.84(13) yes
Os(3) Os(2) P(1) 51.96(13) yes
Os(1) Os(3) P(1) 50.90(13) yes
Os(2) Os(3) P(1) 52.00(13) yes
Os(1) P(1) Os(2) 79.27(17) yes
Os(1) P(1) Os(3) 79.18(17) yes
Os(1) P(1) C(1p) 127.5(8) yes
Os(2) P(1) Os(3) 76.04(16) yes
Os(2) P(1) C(1p) 136.7(8) yes
Os(3) P(1) C(1p) 135.6(8) yes
P(1) Os(1) C(11) 95.3(7) yes
P(1) Os(1) C(12) 162.4(8) yes
P(1) Os(1) C(13) 94.0(7) yes
P(1) Os(2) C(22) 146.7(7) yes
P(1) Os(2) C(23) 110.1(7) yes
P(1) Os(2) C(21) 96.3(6) yes
P(1) Os(3) C(31) 98.9(6) yes
P(1) Os(3) C(32) 148.6(7) yes
P(1) Os(3) C(33) 105.5(8) yes
Os(2) Os(1) C(11) 144.6(7) yes
Os(2) Os(1) C(12) 115.6(8) yes
Os(2) Os(1) C(13) 96.8(7) yes
Os(3) Os(1) C(11) 97.2(7) yes
Os(3) Os(1) C(12) 115.9(8) yes
Os(3) Os(1) C(13) 143.4(7) yes
Os(1) Os(2) C(21) 146.5(6) yes
Os(1) Os(2) C(22) 109.3(7) yes
Os(1) Os(2) C(23) 102.9(6) yes
Os(3) Os(2) C(21) 94.7(6) yes
Os(3) Os(2) C(22) 96.0(7) yes
Os(3) Os(2) C(23) 160.7(6) yes
Os(1) Os(3) C(31) 147.8(6) yes
Os(1) Os(3) C(32) 109.5(7) yes
Os(1) Os(3) C(33) 103.70(8) yes
Os(2) Os(3) C(31) 92.3(6) yes
Os(2) Os(3) C(32) 98.3(7) yes
Os(2) Os(3) C(33) 157.3(8) yes
C(11) Os(1) C(12) 97.1(10) yes
C(11) Os(1) C(13) 91.5(10) yes
C(12) Os(1) C(13) 98.0(10) yes
C(21) Os(2) C(22) 95.4(9) yes
C(21) Os(2) C(23) 94.5(9) yes
C(22) Os(2) C(23) 100.0(9) yes
C(31) Os(3) C(32) 91.4(10) yes
C(31) Os(3) C(33) 94.7(10) yes
C(32) Os(3) C(33) 103.0(11) yes
Os(1) C(11) O(11) 175.(2) yes
Os(1) C(12) O(12) 175.(2) yes
Os(1) C(13) O(13) 177.(2) yes
Os(2) C(21) O(21) 177.0(19) yes
Os(2) C(22) O(22) 175.(2) yes
Os(2) C(23) O(23) 178.8(19) yes
Os(3) C(31) O(31) 175.9(18) yes
Os(3) C(32) O(32) 175.(2) yes
Os(3) C(33) O(33) 175.(2) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Os(1) Os(2) 2.9776(11) yes
Os(1) Os(3) 2.9741(11) yes
Os(2) Os(3) 2.8547(11) yes
Os(1) P(1) 2.350(5) yes
Os(2) P(1) 2.318(5) yes
Os(3) P(1) 2.317(5) yes
P(1) C(1p) 1.83(3) yes
Os(1) C(11) 1.87(2) yes
Os(1) C(12) 1.92(3) yes
Os(1) C(13) 1.88(2) yes
Os(2) C(21) 1.92(2) yes
Os(2) C(22) 1.92(2) yes
Os(2) C(23) 1.86(2) yes
Os(3) C(31) 1.83(2) yes
Os(3) C(32) 1.87(2) yes
Os(3) C(33) 1.86(3) yes
C(11) O(11) 1.18(3) yes
C(12) O(12) 1.14(3) yes
C(13) O(13) 1.16(3) yes
C(21) O(21) 1.10(3) yes
C(22) O(22) 1.16(3) yes
C(23) O(23) 1.16(3) yes
C(31) O(31) 1.19(3) yes
C(32) O(32) 1.20(3) yes
C(33) O(33) 1.19(3) yes
