#------------------------------------------------------------------------------
#$Date: 2016-02-20 02:53:41 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176768 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/46/2104634.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_2104634
loop_
_publ_author_name
'Overgaard, Jacob'
'Platts, Jamie A.'
'Iversen, Bo B.'
_publ_section_title
;
 Experimental and theoretical charge-density study of a tetranuclear
 cobalt carbonyl complex
;
_journal_coeditor_code           PI5003
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              715
_journal_page_last               723
_journal_paper_doi               10.1107/S0108768109045091
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C28 H10 Co4 O12'
_chemical_formula_sum            'C28 H10 Co4 O12'
_chemical_formula_weight         774.08
_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'
_audit_conform_dict_name         cif_core.dic
_audit_conform_dict_version      2.2
_audit_creation_method           'XD routine XDCIF'
_cell_angle_alpha                90
_cell_angle_beta                 90.4440(10)
_cell_angle_gamma                90
_cell_length_a                   8.8195(3)
_cell_length_b                   17.5085(5)
_cell_length_c                   18.3080(5)
_cell_measurement_temperature    90(2)
_cell_volume                     2826.97(15)
_computing_cell_refinement       Saint+(Bruker-Nonius,2007)
_computing_data_collection       'Apex2 (Bruker-Nonius,2007)'
_computing_data_reduction        Saint+(Bruker-Nonius,2007)
_computing_molecular_graphics    'Volkov et al, (2006)'
_computing_publication_material  'Volkov et al, (2006)'
_computing_structure_refinement  'Volkov et al, (2006)'
_diffrn_ambient_temperature      90(2)
_diffrn_detector_area_resol_mean 12.00
_diffrn_measured_fraction_theta_full 0.864
_diffrn_measured_fraction_theta_max 0.864
_diffrn_measurement_device_type  'Bruker X8 APEX-II diffractometer'
_diffrn_measurement_method
;
   Narrow slices collected using φ- and ω-scans
;
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0234
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            252043
_diffrn_reflns_theta_full        56.92
_diffrn_reflns_theta_max         56.92
_diffrn_reflns_theta_min         2.22
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.37
_exptl_absorpt_correction_T_max  0.737
_exptl_absorpt_correction_T_min  0.288
_exptl_absorpt_correction_type   gaussian
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.819
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.52
_refine_diff_density_min         -0.577
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.53
_refine_ls_matrix_type           full
_refine_ls_number_parameters     677
_refine_ls_number_reflns         27825
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.021
_refine_ls_R_factor_gt           0.016
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
        calc w2 = 1/[s²(Fo²)]
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.021
_reflns_number_gt                27825
_reflns_number_total             33537
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            pi5003.cif
_cod_data_source_block           codim
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               2104634
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,1/2-Z
3 -X,-Y,-Z
4 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
_atom_site_occupancy
CO(1) 0.834583(4) 0.3564490(19) 0.2025250(15) 0.009 1
CO(2) 0.678305(4) 0.2404320(19) 0.2088120(14) 0.009 1
CO(3) 0.807934(4) 0.3885640(19) 0.4328370(15) 0.009 1
CO(4) 0.547264(4) 0.3391920(19) 0.4381390(15) 0.009 1
O(1) 0.88621(3) 0.513994(13) 0.251917(12) 0.023 1
O(2) 1.12736(3) 0.283736(14) 0.244438(12) 0.023 1
O(3) 0.85532(3) 0.371195(14) 0.041843(10) 0.024 1
O(4) 0.40213(3) 0.160665(14) 0.255912(12) 0.024 1
O(5) 0.91304(3) 0.128305(13) 0.254849(11) 0.022 1
O(6) 0.66649(2) 0.210154(12) 0.049991(9) 0.019 1
O(7) 1.11988(3) 0.389558(15) 0.376976(13) 0.025 1
O(8) 0.72760(3) 0.549725(13) 0.401884(12) 0.024 1
O(9) 0.87872(3) 0.389794(15) 0.591427(10) 0.028 1
O(10) 0.30197(2) 0.236567(13) 0.390197(12) 0.021 1
O(11) 0.38967(3) 0.487830(13) 0.422938(11) 0.021 1
O(12) 0.54217(3) 0.305419(16) 0.596587(10) 0.029 1
C(1) 0.48182(3) 0.391441(14) 0.197253(11) 0.01 1
C(2) 0.44314(3) 0.456458(16) 0.237842(13) 0.016 1
C(3) 0.31826(4) 0.500665(19) 0.218176(17) 0.022 1
C(4) 0.23068(3) 0.480398(19) 0.157216(17) 0.023 1
C(5) 0.26858(3) 0.41587(2) 0.116500(14) 0.022 1
C(6) 0.39351(3) 0.371593(17) 0.136323(12) 0.016 1
C(7) 0.61352(3) 0.346353(13) 0.219023(10) 0.009 1
C(8) 0.69231(3) 0.325890(13) 0.279900(10) 0.009 1
C(9) 0.69510(3) 0.329717(13) 0.357794(10) 0.009 1
C(10) 0.73512(3) 0.284097(13) 0.414922(10) 0.009 1
C(11) 0.78885(3) 0.205602(13) 0.424020(10) 0.01 1
C(12) 0.94328(3) 0.189532(16) 0.432963(13) 0.015 1
C(13) 0.99487(3) 0.114248(17) 0.434724(14) 0.019 1
C(14) 0.89298(4) 0.053719(16) 0.428440(14) 0.02 1
C(15) 0.73859(4) 0.069212(16) 0.421058(14) 0.019 1
C(16) 0.68636(3) 0.144390(15) 0.419007(13) 0.015 1
C(17) 0.86743(3) 0.453403(15) 0.231468(12) 0.014 1
C(18) 1.01720(3) 0.312821(15) 0.228349(12) 0.014 1
C(19) 0.84827(3) 0.365950(15) 0.103749(12) 0.014 1
C(20) 0.50910(3) 0.191681(15) 0.237918(12) 0.015 1
C(21) 0.82186(3) 0.170984(15) 0.238995(12) 0.014 1
C(22) 0.66860(3) 0.220977(14) 0.111427(11) 0.013 1
C(23) 0.99871(3) 0.388018(16) 0.398207(13) 0.015 1
C(24) 0.76117(3) 0.488148(15) 0.413708(12) 0.014 1
C(25) 0.85199(3) 0.389056(16) 0.530567(12) 0.016 1
C(26) 0.39756(3) 0.276355(16) 0.407520(12) 0.014 1
C(27) 0.44799(3) 0.429880(16) 0.427678(12) 0.014 1
C(28) 0.53996(3) 0.319181(17) 0.536034(12) 0.017 1
H(2) 0.510995 0.472402 0.284981 0.03 1
H(3) 0.288762 0.550609 0.249942 0.045 1
H(4) 0.133619 0.51479 0.141637 0.054 1
H(5) 0.200164 0.400386 0.069407 0.047 1
H(6) 0.422096 0.321637 0.10438 0.033 1
H(12) 1.023598 0.23598 0.438653 0.032 1
H(13) 1.114904 0.102693 0.441003 0.04 1
H(14) 0.933557 -0.004658 0.429276 0.042 1
H(15) 0.658756 0.0224 0.416749 0.038 1
H(16) 0.566053 0.155607 0.413501 0.03 1
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_2
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C(7) CO(1) C(8) 1_555 1_555 1_555 40.115(8) yes
C(7) CO(1) C(17) 1_555 1_555 1_555 101.261(11) yes
C(7) CO(1) C(18) 1_555 1_555 1_555 141.542(10) yes
C(7) CO(1) C(19) 1_555 1_555 1_555 103.428(10) yes
C(8) CO(1) C(17) 1_555 1_555 1_555 98.398(10) yes
C(8) CO(1) C(18) 1_555 1_555 1_555 105.247(10) yes
C(8) CO(1) C(19) 1_555 1_555 1_555 141.721(10) yes
C(17) CO(1) C(18) 1_555 1_555 1_555 100.201(12) yes
C(17) CO(1) C(19) 1_555 1_555 1_555 101.205(11) yes
C(18) CO(1) C(19) 1_555 1_555 1_555 103.200(11) yes
C(7) CO(2) C(8) 1_555 1_555 1_555 40.320(8) yes
C(7) CO(2) C(20) 1_555 1_555 1_555 100.256(11) yes
C(7) CO(2) C(21) 1_555 1_555 1_555 143.350(9) yes
C(7) CO(2) C(22) 1_555 1_555 1_555 105.119(10) yes
C(8) CO(2) C(20) 1_555 1_555 1_555 102.143(10) yes
C(8) CO(2) C(21) 1_555 1_555 1_555 105.202(9) yes
C(8) CO(2) C(22) 1_555 1_555 1_555 141.867(10) yes
C(20) CO(2) C(21) 1_555 1_555 1_555 99.660(12) yes
C(20) CO(2) C(22) 1_555 1_555 1_555 99.699(11) yes
C(21) CO(2) C(22) 1_555 1_555 1_555 101.432(11) yes
C(9) CO(3) C(10) 1_555 1_555 1_555 40.346(8) yes
C(9) CO(3) C(23) 1_555 1_555 1_555 102.634(10) yes
C(9) CO(3) C(24) 1_555 1_555 1_555 104.621(9) yes
C(9) CO(3) C(25) 1_555 1_555 1_555 141.601(11) yes
C(10) CO(3) C(23) 1_555 1_555 1_555 103.948(11) yes
C(10) CO(3) C(24) 1_555 1_555 1_555 141.636(9) yes
C(10) CO(3) C(25) 1_555 1_555 1_555 103.559(11) yes
C(23) CO(3) C(24) 1_555 1_555 1_555 98.497(12) yes
C(23) CO(3) C(25) 1_555 1_555 1_555 98.764(11) yes
C(24) CO(3) C(25) 1_555 1_555 1_555 103.258(11) yes
C(9) CO(4) C(10) 1_555 1_555 1_555 40.326(8) yes
C(9) CO(4) C(26) 1_555 1_555 1_555 101.686(10) yes
C(9) CO(4) C(27) 1_555 1_555 1_555 108.269(10) yes
C(9) CO(4) C(28) 1_555 1_555 1_555 137.796(11) yes
C(10) CO(4) C(26) 1_555 1_555 1_555 104.443(11) yes
C(10) CO(4) C(27) 1_555 1_555 1_555 144.046(11) yes
C(10) CO(4) C(28) 1_555 1_555 1_555 98.863(11) yes
C(26) CO(4) C(27) 1_555 1_555 1_555 98.555(11) yes
C(26) CO(4) C(28) 1_555 1_555 1_555 99.003(12) yes
C(27) CO(4) C(28) 1_555 1_555 1_555 104.447(12) yes
C(2) C(1) C(6) 1_555 1_555 1_555 119.18(2) yes
C(2) C(1) C(7) 1_555 1_555 1_555 119.418(18) yes
C(6) C(1) C(7) 1_555 1_555 1_555 121.40(2) yes
C(1) C(2) C(3) 1_555 1_555 1_555 120.64(2) yes
C(1) C(2) H(2) 1_555 1_555 1_555 119.74(2) yes
C(3) C(2) H(2) 1_555 1_555 1_555 119.62(3) yes
C(2) C(3) C(4) 1_555 1_555 1_555 119.78(3) yes
C(2) C(3) H(3) 1_555 1_555 1_555 120.21(3) yes
C(4) C(3) H(3) 1_555 1_555 1_555 120.00(3) yes
C(3) C(4) C(5) 1_555 1_555 1_555 119.91(2) yes
C(3) C(4) H(4) 1_555 1_555 1_555 119.98(3) yes
C(5) C(4) H(4) 1_555 1_555 1_555 120.10(3) yes
C(4) C(5) C(6) 1_555 1_555 1_555 120.24(2) yes
C(4) C(5) H(5) 1_555 1_555 1_555 119.58(3) yes
C(6) C(5) H(5) 1_555 1_555 1_555 120.18(3) yes
C(1) C(6) C(5) 1_555 1_555 1_555 120.24(3) yes
C(1) C(6) H(6) 1_555 1_555 1_555 120.04(2) yes
C(5) C(6) H(6) 1_555 1_555 1_555 119.72(2) yes
CO(1) C(7) CO(2) 1_555 1_555 1_555 77.350(9) yes
CO(1) C(7) C(1) 1_555 1_555 1_555 133.825(17) yes
CO(1) C(7) C(8) 1_555 1_555 1_555 69.561(14) yes
CO(2) C(7) C(1) 1_555 1_555 1_555 136.257(16) yes
CO(2) C(7) C(8) 1_555 1_555 1_555 71.280(13) yes
C(1) C(7) C(8) 1_555 1_555 1_555 140.32(2) yes
CO(1) C(8) CO(2) 1_555 1_555 1_555 76.737(8) yes
CO(1) C(8) C(7) 1_555 1_555 1_555 70.324(14) yes
CO(1) C(8) C(9) 1_555 1_555 1_555 134.279(16) yes
CO(2) C(8) C(7) 1_555 1_555 1_555 68.400(13) yes
CO(2) C(8) C(9) 1_555 1_555 1_555 133.658(17) yes
C(7) C(8) C(9) 1_555 1_555 1_555 144.36(2) yes
CO(3) C(9) CO(4) 1_555 1_555 1_555 76.772(7) yes
CO(3) C(9) C(8) 1_555 1_555 1_555 136.252(17) yes
CO(3) C(9) C(10) 1_555 1_555 1_555 69.265(12) yes
CO(4) C(9) C(8) 1_555 1_555 1_555 137.700(16) yes
CO(4) C(9) C(10) 1_555 1_555 1_555 69.298(13) yes
C(8) C(9) C(10) 1_555 1_555 1_555 137.97(2) yes
CO(3) C(10) CO(4) 1_555 1_555 1_555 77.417(8) yes
CO(3) C(10) C(9) 1_555 1_555 1_555 70.389(13) yes
CO(3) C(10) C(11) 1_555 1_555 1_555 138.612(16) yes
CO(4) C(10) C(9) 1_555 1_555 1_555 70.376(14) yes
CO(4) C(10) C(11) 1_555 1_555 1_555 135.151(18) yes
C(9) C(10) C(11) 1_555 1_555 1_555 136.140(19) yes
C(10) C(11) C(12) 1_555 1_555 1_555 121.09(2) yes
C(10) C(11) C(16) 1_555 1_555 1_555 120.11(2) yes
C(12) C(11) C(16) 1_555 1_555 1_555 118.66(2) yes
C(11) C(12) C(13) 1_555 1_555 1_555 120.66(3) yes
C(11) C(12) H(12) 1_555 1_555 1_555 119.71(2) yes
C(13) C(12) H(12) 1_555 1_555 1_555 119.63(2) yes
C(12) C(13) C(14) 1_555 1_555 1_555 120.44(3) yes
C(12) C(13) H(13) 1_555 1_555 1_555 119.83(3) yes
C(14) C(13) H(13) 1_555 1_555 1_555 119.72(3) yes
C(13) C(14) C(15) 1_555 1_555 1_555 119.26(3) yes
C(13) C(14) H(14) 1_555 1_555 1_555 120.25(3) yes
C(15) C(14) H(14) 1_555 1_555 1_555 120.49(3) yes
C(14) C(15) C(16) 1_555 1_555 1_555 120.56(3) yes
C(14) C(15) H(15) 1_555 1_555 1_555 119.59(3) yes
C(16) C(15) H(15) 1_555 1_555 1_555 119.85(3) yes
C(11) C(16) C(15) 1_555 1_555 1_555 120.40(3) yes
C(11) C(16) H(16) 1_555 1_555 1_555 119.82(2) yes
C(15) C(16) H(16) 1_555 1_555 1_555 119.78(3) yes
CO(1) C(17) O(1) 1_555 1_555 1_555 177.74(2) yes
CO(1) C(18) O(2) 1_555 1_555 1_555 177.78(3) yes
CO(1) C(19) O(3) 1_555 1_555 1_555 179.08(2) yes
CO(2) C(20) O(4) 1_555 1_555 1_555 179.59(2) yes
CO(2) C(21) O(5) 1_555 1_555 1_555 177.17(2) yes
CO(2) C(22) O(6) 1_555 1_555 1_555 177.83(2) yes
CO(3) C(23) O(7) 1_555 1_555 1_555 178.22(3) yes
CO(3) C(24) O(8) 1_555 1_555 1_555 177.99(3) yes
CO(3) C(25) O(9) 1_555 1_555 1_555 179.51(3) yes
CO(4) C(26) O(10) 1_555 1_555 1_555 178.09(2) yes
CO(4) C(27) O(11) 1_555 1_555 1_555 177.42(2) yes
CO(4) C(28) O(12) 1_555 1_555 1_555 176.77(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
CO(1) C(7) 1_555 1_555 1.9832(2) yes
CO(1) C(8) 1_555 1_555 1.9735(2) yes
CO(1) C(17) 1_555 1_555 1.8011(3) yes
CO(1) C(18) 1_555 1_555 1.8409(3) yes
CO(1) C(19) 1_555 1_555 1.8210(2) yes
CO(2) C(7) 1_555 1_555 1.9500(2) yes
CO(2) C(8) 1_555 1_555 1.9863(2) yes
CO(2) C(20) 1_555 1_555 1.8033(3) yes
CO(2) C(21) 1_555 1_555 1.8374(3) yes
CO(2) C(22) 1_555 1_555 1.8165(2) yes
CO(3) C(9) 1_555 1_555 1.97946(19) yes
CO(3) C(10) 1_555 1_555 1.9652(2) yes
CO(3) C(23) 1_555 1_555 1.8027(3) yes
CO(3) C(24) 1_555 1_555 1.8250(3) yes
CO(3) C(25) 1_555 1_555 1.8280(2) yes
CO(4) C(9) 1_555 1_555 1.9801(2) yes
CO(4) C(10) 1_555 1_555 1.9665(2) yes
CO(4) C(26) 1_555 1_555 1.8045(3) yes
CO(4) C(27) 1_555 1_555 1.8226(3) yes
CO(4) C(28) 1_555 1_555 1.8278(2) yes
O(1) C(17) 1_555 1_555 1.1367(3) yes
O(2) C(18) 1_555 1_555 1.1338(3) yes
O(3) C(19) 1_555 1_555 1.1393(3) yes
O(4) C(20) 1_555 1_555 1.1394(4) yes
O(5) C(21) 1_555 1_555 1.1339(3) yes
O(6) C(22) 1_555 1_555 1.1406(3) yes
O(7) C(23) 1_555 1_555 1.1403(4) yes
O(8) C(24) 1_555 1_555 1.1383(3) yes
O(9) C(25) 1_555 1_555 1.1372(3) yes
O(10) C(26) 1_555 1_555 1.1369(3) yes
O(11) C(27) 1_555 1_555 1.1405(3) yes
O(12) C(28) 1_555 1_555 1.1345(3) yes
C(1) C(2) 1_555 1_555 1.4030(4) yes
C(1) C(6) 1_555 1_555 1.3994(3) yes
C(1) C(7) 1_555 1_555 1.4574(3) yes
C(2) C(3) 1_555 1_555 1.3913(4) yes
C(2) H(2) 1_555 1_555 1.0830(2) yes
C(3) C(4) 1_555 1_555 1.3981(4) yes
C(3) H(3) 1_555 1_555 1.0830(3) yes
C(4) C(5) 1_555 1_555 1.3955(5) yes
C(4) H(4) 1_555 1_555 1.0830(3) yes
C(5) C(6) 1_555 1_555 1.3930(4) yes
C(5) H(5) 1_555 1_555 1.0830(2) yes
C(6) H(6) 1_555 1_555 1.0830(3) yes
C(7) C(8) 1_555 1_555 1.3570(2) yes
C(8) C(9) 1_555 1_555 1.4277(3) yes
C(9) C(10) 1_555 1_555 1.3604(3) yes
C(10) C(11) 1_555 1_555 1.4628(3) yes
C(11) C(12) 1_555 1_555 1.3991(3) yes
C(11) C(16) 1_555 1_555 1.4046(4) yes
C(12) C(13) 1_555 1_555 1.3947(4) yes
C(12) H(12) 1_555 1_555 1.0830(3) yes
C(13) C(14) 1_555 1_555 1.3937(5) yes
C(13) H(13) 1_555 1_555 1.0830(3) yes
C(14) C(15) 1_555 1_555 1.3940(4) yes
C(14) H(14) 1_555 1_555 1.0830(3) yes
C(15) C(16) 1_555 1_555 1.3949(4) yes
C(15) H(15) 1_555 1_555 1.0830(3) yes
C(16) H(16) 1_555 1_555 1.0830(3) yes
