#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/15/2001541.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_2001541
loop_
_publ_author_name
'Worth, G. H.'
'Robinson, B. H.'
'Simpson, J.'
_publ_section_title
;Redetermination of the structure of
 μ₆-acetonato-1:2:3κ³C¹;4:5:6κ³C³-bis[nonacarbonyl-1κ³C,2κ³C,3κ³C-triangulo-tricobalt(3
 Co--Co)] at 128 K
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1367
_journal_page_last               1369
_journal_paper_doi               10.1107/S0108270193000526
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C21 Co6 O19'
_chemical_formula_weight         909.82
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           'SHELX76 for C and O and IntTabIV for Co.'
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   9.775(2)
_cell_length_b                   30.857(10)
_cell_length_c                   9.698(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    128(5)
_cell_measurement_theta_max      33.2
_cell_measurement_theta_min      4.9
_cell_volume                     2925.2(13)
_diffrn_measurement_device       'Nicolet R3m'
_diffrn_measurement_method       ω
_diffrn_radiation_type           Mo
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       41
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            3945
_diffrn_reflns_theta_max         55
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.54
_exptl_absorpt_correction_T_max  0.788
_exptl_absorpt_correction_T_min  0.618
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Brown-black
_exptl_crystal_density_diffrn    2.04
_exptl_crystal_description       Block
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.66
_refine_ls_number_parameters     415
_refine_ls_number_reflns         3630
_refine_ls_R_factor_obs          0.0316
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = (σ²F+0.002949F²)⁻¹'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0470
_reflns_number_observed          3630
_reflns_number_total             3792
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            hl1020.cif
_cod_data_source_block           hl1020_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = (\s^2^F+0.002949F^2^)^-1^'
was changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
(\s^2^F+0.002949F^2^)^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2925.0(10)
_cod_database_code               2001541
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
C(1) .9533(4) .38830(10) -.0307(5) .019
C(2) .8972(5) .34570(10) -.07100(10) .018
O(2) .9446(4) .31320(10) -.0129(4) .029
C(3) .7870(5) .33940(10) -.1745(4) .018
Co(1) .91010(10) .4169 .13830(10) .021
Co(2) 1.13330(10) .3958 .04180(10) .021
Co(3) .98640(10) .4463 -.08550(10) .024
Co(4) .63500(10) .3027 -.14690(10) .019
Co(5) .81180(10) .3016 -.32810(10) .019
Co(6) .66280(10) .3651 -.30130(10) .021
C(11) .8540(6) .3695(2) .2314(5) .031
O(11) .8091(6) .34040(10) .2861(4) .046
C(12) .7426(6) .4409(2) .1297(6) .034
O(12) .6380(4) .4552(2) .1223(6) .055
C(13) .9960(6) .4508(2) .2664(6) .031
O(13) 1.0521(5) .47160(10) .3447(5) .042
C(21) 1.1518(5) .3525(2) .1641(5) .031
O(21) 1.1664(5) .32480(10) .2395(4) .040
C(22) 1.2157(5) .3696(2) -.1008(5) .028
O(22) 1.2601(4) .35190(10) -.1916(4) .037
C(23) 1.2604(6) .4341(2) .1089(7) .039
O(23) 1.3365(4) .4581(2) .1559(7) .058
C(31) .8265(6) .46750(10) -.1472(6) .034
O(31) .7280(4) .48180(10) -.1843(6) .047
C(32) 1.0749(6) .4408(2) -.2476(6) .035
O(32) 1.1286(5) .4364(2) -.3498(5) .049
C(33) 1.0590(6) .4969(2) -.0195(7) .043
O(33) 1.0949(7) .52870(10) .0230(7) .071
C(41) .5507(5) .3316(2) -.0103(5) .028
O(41) .5032(5) .35090(10) .0766(4) .044
C(42) .7066(5) .2599(2) -.0427(5) .026
O(42) .7488(4) .23260(10) .0235(4) .036
C(43) .4970(6) .2722(2) -.2339(5) .031
O(43) .4183(5) .2531(2) -.2910(5) .045
C(51) .9188(6) .2600(2) -.2548(5) .028
O(51) .9883(6) .23380(10) -.2122(4) .048
C(52) .9461(5) .3287(2) -.4231(5) .027
O(52) 1.0310(5) .3461(2) -.4766(5) .048
C(53) .7209(6) .2696(2) -.4581(5) .032
O(53) .6623(5) .2491(2) -.5338(4) .046
C(61) .7575(6) .4033(2) -.4007(5) .031
O(61) .8126(5) .42880(10) -.4660(5) .049
C(62) .5568(5) .4019(2) -.2059(5) .028
O(62) .4855(4) .42520(10) -.1494(5) .039
C(63) .5375(7) .3484(2) -.4301(6) .038
O(63) .4605(6) .3370(2) -.5103(6) .060
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
C(1) C(2) C(3) 124.4(4) yes
C(1) C(2) O(2) 117.4(4) yes
O(2) C(2) C(3) 118.2(4) yes
C(2) C(1) Co(1) 123.8(3) yes
C(2) C(1) Co(2) 123.2(3) yes
C(2) C(1) Co(3) 146.1(3) yes
Co(1) Co(2) Co(3) 60.30(10) yes
Co(1) Co(3) Co(2) 60.10(10) yes
Co(2) Co(1) Co(3) 59.70(10) yes
Co(1) C(1) Co(2) 80.3(2) yes
Co(1) C(1) Co(3) 80.9(2) yes
Co(2) C(1) Co(3) 80.3(2) yes
C(2) C(3) Co(4) 123.7(3) yes
C(2) C(3) Co(5) 121.0(3) yes
C(2) C(3) Co(6) 147.7(3) yes
Co(4) C(3) Co(5) 81.0(2) yes
Co(4) C(3) Co(6) 80.8(2) yes
Co(5) C(3) Co(6) 80.3(2) yes
C(1) Co(1) Co(2) 49.90(10) yes
C(1) Co(1) Co(3) 49.30(10) yes
C(1) Co(1) C(11) 97.0(2) yes
C(1) Co(1) C(12) 110.6(2) yes
C(1) Co(1) C(13) 138.3(2) yes
C(1) Co(2) Co(1) 49.80(10) yes
C(1) Co(2) Co(3) 49.60(10) yes
C(1) Co(2) C(21) 104.2(2) yes
C(1) Co(2) C(22) 94.3(2) yes
C(1) Co(2) C(23) 146.5(2) yes
C(1) Co(3) Co(1) 49.80(10) yes
C(1) Co(3) Co(2) 50.20(10) yes
C(1) Co(3) C(31) 106.9(2) yes
C(1) Co(3) C(32) 103.8(2) yes
C(1) Co(3) C(33) 140.7(2) yes
Co(4) Co(5) Co(6) 59.80(10) yes
Co(4) Co(6) Co(5) 60.20(10) yes
Co(5) Co(4) Co(6) 59.90(10) yes
C(3) Co(4) Co(5) 49.90(10) yes
C(3) Co(4) Co(6) 49.90(10) yes
C(3) Co(4) C(41) 99.6(2) yes
C(3) Co(4) C(42) 102.3(2) yes
C(3) Co(4) C(43) 144.6(2) yes
C(3) Co(5) Co(4) 49.10(10) yes
C(3) Co(5) Co(6) 49.70(10) yes
C(3) Co(5) C(51) 101.6(2) yes
C(3) Co(5) C(52) 102.0(2) yes
C(3) Co(5) C(53) 143.6(2) yes
C(3) Co(6) Co(4) 49.30(10) yes
C(3) Co(6) Co(5) 50.00(10) yes
C(3) Co(6) C(61) 107.1(2) yes
C(3) Co(6) C(62) 107.4(2) yes
C(3) Co(6) C(63) 138.9(2) yes
Co(1) C(11) O(11) 174.7(5) yes
Co(1) C(12) O(12) 178.5(6) yes
Co(1) C(13) O(13) 178.5(5) yes
Co(2) C(21) O(21) 178.2(5) yes
Co(2) C(22) O(22) 175.8(5) yes
Co(2) C(23) O(23) 177.1(6) yes
Co(3) C(31) O(31) 178.2(5) yes
Co(3) C(32) O(32) 178.3(5) yes
Co(3) C(33) O(33) 175.3(7) yes
Co(4) C(41) O(41) 176.7(5) yes
Co(4) C(42) O(42) 178.5(4) yes
Co(4) C(43) O(43) 176.7(5) yes
Co(5) C(51) O(51) 177.9(5) yes
Co(5) C(52) O(52) 177.0(5) yes
Co(5) C(53) O(53) 177.2(5) yes
Co(6) C(61) O(61) 176.8(5) yes
Co(6) C(62) O(62) 177.2(5) yes
Co(6) C(63) O(63) 178.4(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
C(1) C(2) 1.477(5) yes
Co(2) C(23) 1.833(6) yes
C(2) O(2) 1.241(5) yes
C(23) O(23) 1.145(7) yes
C(2) C(3) 1.485(6) yes
Co(3) C(31) 1.798(6) yes
Co(1) Co(2) 2.4620(10) yes
C(31) O(31) 1.118(7) yes
Co(1) Co(3) 2.4670(10) yes
Co(3) C(32) 1.802(6) yes
Co(2) Co(3) 2.4520(10) yes
C(32) O(32) 1.130(8) yes
Co(4) Co(5) 2.4660(10) yes
Co(3) C(33) 1.831(6) yes
Co(4) Co(6) 2.4560(10) yes
C(33) O(33) 1.122(7) yes
Co(5) Co(6) 2.4570(10) yes
Co(4) C(41) 1.797(5) yes
C(1) Co(1) 1.909(4) yes
C(41) O(41) 1.132(7) yes
C(1) Co(2) 1.910(4) yes
C(42) O(42) 1.134(6) yes
C(3) Co(4) 1.887(4) yes
Co(4) C(43) 1.849(5) yes
C(3) Co(5) 1.909(4) yes
C(43) O(43) 1.115(7) yes
C(3) Co(6) 1.902(4) yes
Co(5) C(51) 1.801(5) yes
Co(1) C(11) 1.804(5) yes
C(51) O(51) 1.133(7) yes
C(11) O(11) 1.133(7) yes
Co(5) C(52) 1.809(5) yes
Co(1) C(12) 1.799(5) yes
C(52) O(52) 1.117(7) yes
C(12) O(12) 1.117(7) yes
Co(5) C(53) 1.831(6) yes
Co(1) C(13) 1.829(5) yes
C(53) O(53) 1.126(7) yes
C(13) O(13) 1.135(7) yes
Co(6) C(61) 1.781(5) yes
Co(2) C(21) 1.796(6) yes
C(61) O(61) 1.144(7) yes
C(21) O(21) 1.133(7) yes
Co(6) C(62) 1.794(5) yes
Co(2) C(22) 1.793(5) yes
C(62) O(62) 1.141(6) yes
C(22) O(22) 1.124(6) yes
Co(6) C(63) 1.824(6) yes
C(63) O(63) 1.138(7) yes
