#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/95/2009539.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_2009539
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            'C12 H9 O10 Os3 P'
_chemical_formula_weight         914.7
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P -2ac -2n'
_symmetry_space_group_name_H-M   'P n 21 a'
_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            4
_cell_length_a                   15.995(5)
_cell_length_b                   12.958(7)
_cell_length_c                   9.732(4)
_cell_measurement_reflns_used    14
_cell_measurement_temperature    298
_cell_measurement_theta_max      18
_cell_measurement_theta_min      3
_cell_volume                     2017.1(15)
_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       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1997
_diffrn_reflns_theta_max         25
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    19.00
_exptl_absorpt_correction_T_max  1.112
_exptl_absorpt_correction_T_min  0.927
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'Dark red'
_exptl_crystal_density_diffrn    3.012
_exptl_crystal_description       Needle
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.04
_refine_diff_density_max         1.13
_refine_diff_density_min         -0.97
_refine_ls_goodness_of_fit_obs   1.106
_refine_ls_hydrogen_treatment    'H atoms not located'
_refine_ls_number_parameters     128
_refine_ls_number_reflns         1056
_refine_ls_R_factor_obs          0.0444
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.000429F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0477
_reflns_number_observed          1056
_reflns_number_total             1997
_reflns_observed_criterion       F>6\s(F)
_cod_data_source_file            hu1044.cif
_cod_data_source_block           hu1044_structure_1_of_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.000429F^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) +
0.000429F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2017
_cod_database_code               2009539
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Os(1) -.10477(8) -.00389(22) -.50385(16) .0589(8)
Os(2) -.27201(8) .1029(21) -.50765(19) .0606(9)
Os(3) -.20953(8) .0 -.74705(19) .0569(7)
P(1) -.0424(8) .0082 -.2897(14) .109(4)
C(11) .049(3) -.078(4) -.252(5) .042(8)
C(12) -.047(4) .115(6) -.180(6) .084(9)
C(11') -.093(6) .078(7) -.152(8) .091(9)
C(12') .011(5) -.097(6) -.225(7) .064(9)
C(1) -.163(3) -.124(4) -.437(5) .100(8)
O(1) -.1938(19) -.206(3) -.400(4) .109(7)
C(2) -.028(2) -.086(3) -.600(4) .068(7)
O(2) .0264(18) -.127(3) -.650(3) .098(7)
C(3) -.055(3) .127(4) -.553(4) .089(8)
O(3) -.0145(17) .194(3) -.582(3) .084(6)
C(4) -.374(3) .110(4) -.603(4) .093(8)
O(4) -.444(2) .116(4) -.646(4) .134(8)
C(5) -.3054(19) .139(3) -.340(4) .055(7)
O(5) -.3311(17) .1712(24) -.233(3) .095(7)
C(6) -.238(3) .236(4) -.575(5) .090(8)
O(6) -.210(2) .320(3) -.588(4) .113(7)
C(7) -.291(3) .021(4) -.885(4) .080(7)
O(7) -.345(2) .043(3) -.954(3) .107(7)
C(8) -.133(3) -.085(4) -.852(5) .099(8)
O(8) -.089(2) -.137(3) -.916(4) .110(7)
C(9) -.271(2) -.106(3) -.663(4) .066(7)
O(9) -.3187(18) -.180(3) -.640(3) .097(7)
C(10) -.157(2) .127(3) -.791(4) .066(7)
O(10) -.1267(18) .1998(24) -.837(3) .081(6)
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) 57.92(6) yes
Os(2) Os(1) P(1) 111.2(5) yes
Os(2) Os(1) C(1) 87.2(14) yes
Os(2) Os(1) C(2) 146.8(12) yes
Os(2) Os(1) C(3) 87.6(13) yes
Os(3) Os(1) P(1) 169.1(5) yes
Os(3) Os(1) C(1) 90.8(14) yes
Os(3) Os(1) C(2) 89.0(12) yes
Os(3) Os(1) C(3) 91.2(13) yes
P(1) Os(1) C(1) 87.5(15) yes
P(1) Os(1) C(2) 101.8(13) yes
P(1) Os(1) C(3) 89.2(14) yes
C(1) Os(1) C(2) 91.4(19) yes
C(1) Os(1) C(3) 172.(2) yes
C(2) Os(1) C(3) 96.1(18) yes
Os(1) Os(2) Os(3) 59.09(6) yes
Os(1) Os(2) C(4) 143.0(14) yes
Os(1) Os(2) C(5) 112.1(11) yes
Os(1) Os(2) C(6) 99.5(14) yes
Os(3) Os(2) C(4) 85.6(14) yes
Os(3) Os(2) C(5) 166.6(11) yes
Os(3) Os(2) C(6) 92.4(14) yes
C(4) Os(2) C(5) 100.3(18) yes
C(4) Os(2) C(6) 92.(2) yes
C(5) Os(2) C(6) 99.4(18) yes
Os(1) Os(3) Os(2) 62.99(6) yes
Os(1) Os(3) C(7) 168.5(13) yes
Os(1) Os(3) C(8) 93.3(15) yes
Os(1) Os(3) C(9) 86.2(12) yes
Os(1) Os(3) C(10) 87.0(11) yes
Os(2) Os(3) C(7) 105.7(13) yes
Os(2) Os(3) C(8) 156.2(15) yes
Os(2) Os(3) C(9) 78.9(12) yes
Os(2) Os(3) C(10) 86.2(11) yes
C(7) Os(3) C(8) 98.1(19) yes
C(7) Os(3) C(9) 93.2(17) yes
C(7) Os(3) C(10) 90.9(17) yes
C(8) Os(3) C(9) 97.9(19) yes
C(8) Os(3) C(10) 95.7(18) yes
C(9) Os(3) C(10) 165.1(16) yes
Os(1) P(1) C(11) 118.3(17) yes
Os(1) P(1) C(12) 126.(2) yes
C(11) P(1) C(12) 113(3) yes
Os(1) P(1) C(11') 121(3) yes
Os(1) P(1) C(12') 119(3) yes
C(11') P(1) C(12') 110(4) yes
Os(1) C(1) O(1) 174(4) yes
Os(1) C(2) O(2) 171(4) yes
Os(1) C(3) O(3) 169(4) yes
Os(2) C(4) O(4) 171(4) yes
Os(2) C(5) O(5) 174(3) yes
Os(2) C(6) O(6) 166(4) yes
Os(3) C(7) O(7) 170(4) yes
Os(3) C(8) O(8) 179(4) yes
Os(3) C(9) O(9) 164(3) yes
OS(3) C(10) O(10) 170(3) 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) 3.012(3) yes
Os(1) Os(3) 2.900(2) yes
Os(2) Os(3) 2.865(2) yes
Os(1) P(1) 2.316(18) yes
Os(1) C(1) 1.93(5) yes
Os(1) C(2) 1.88(4) yes
Os(1) C(3) 1.93(4) yes
Os(2) C(4) 1.88(5) yes
Os(2) C(5) 1.77(3) yes
Os(2) C(6) 1.92(5) yes
Os(3) C(7) 1.89(4) yes
Os(3) C(8) 1.94(5) yes
Os(3) C(9) 1.88(4) yes
Os(3) C(10) 1.90(4) yes
P(1) C(11) 1.88(5) yes
P(1) C(12) 1.75(7) yes
P(1) C(11') 1.81(9) yes
P(1) C(12') 1.73(8) yes
C(1) O(1) 1.22(6) yes
C(2) O(2) 1.13(5) yes
C(3) O(3) 1.13(5) yes
C(4) O(4) 1.19(6) yes
C(5) O(5) 1.20(5) yes
C(6) O(6) 1.19(6) yes
C(7) O(7) 1.13(5) yes
C(8) O(8) 1.15(6) yes
C(9) O(9) 1.24(5) yes
C(10) O(10) 1.15(5) yes
