#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/38/4323828.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4323828
loop_
_publ_author_name
'Xinjian Lei'
'Maoyu Shang'
'Atul Patil'
'Eduardo E. Wolf'
'Thomas P. Fehlner'
_publ_contact_author
;
     T. P. Fehlner
     Department of Chemistry and Biochemistry
     University of Notre Dame
     Notre Dame
     IN 46556
     USA
;
_publ_contact_author_email       Thomas.P.Fehlner.1@nd.edu
_publ_contact_author_fax         '(219) 631 6652'
_publ_contact_author_phone       '(219) 631 7234'
_publ_section_title
;
 Synthesis and Structure of an Extended Cluster Lead(II) Carboxylate,
 [Pb{(CO)9Co3(μ3-CCO2)}2]n. Role of Core Metals in Cluster-Derived
 Hydrogenation Catalysts
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3217
_journal_page_last               3222
_journal_paper_doi               10.1021/ic951498m
_journal_volume                  35
_journal_year                    1996
_chemical_formula_sum            'C22 Co6 O22 Pb'
_chemical_formula_weight         1177.02
_chemical_name_systematic        ' [Pb{(CO)9Co3CCOO}2]n'
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           International_Tables_for_Xray_Crystallography
_audit_creation_date             8-02-96
_audit_creation_method           from_MolEN_master_file_using_cif_in
_audit_update_record             ' ?'
_cell_angle_alpha                102.18(1)
_cell_angle_beta                 99.01(1)
_cell_angle_gamma                97.30(1)
_cell_formula_units_Z            2
_cell_length_a                   8.119(1)
_cell_length_b                   14.346(2)
_cell_length_c                   14.660(2)
_cell_measurement_reflns_used    11
_cell_measurement_temperature    296
_cell_measurement_theta_max      17
_cell_measurement_theta_min      15
_cell_volume                     1625.7(4)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977)
_computing_data_collection       CAD4_(Enraf-Nonius,_1977)
_computing_data_reduction        SDP_Package_(Enraf-Nonius,_1985)
_computing_molecular_graphics    ORTEP_(Johnson,_1976)
_computing_publication_material  CIF_VAX_Molen_(Fair,_1990)
_computing_structure_refinement  LSFM_SDP_(Fair,_1990)
_computing_structure_solution    Direct_methods_(MULTAN,_Main_et_al.,_1980)
_diffrn_ambient_temperature      296
_diffrn_measurement_device       Enraf_Nonius_CAD4
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4491
_diffrn_reflns_theta_max         22.97
_diffrn_reflns_theta_min         2.30
_diffrn_standards_interval_count 200
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    8.270
_exptl_absorpt_correction_T_max  0.9987
_exptl_absorpt_correction_T_min  0.7087
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.40
_exptl_crystal_description       needle
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.43
_refine_ls_abs_structure_details
;
?
;
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.243
_refine_ls_hydrogen_treatment    H_atoms_not_included
_refine_ls_matrix_type           full
_refine_ls_number_parameters     460
_refine_ls_number_reflns         4150
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.000
_refine_ls_R_factor_obs          0.020
_refine_ls_shift/esd_max         0.010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fo²/ (σ²(Fo²) + 0.0016 Fo⁴)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.032
_reflns_number_observed          4150
_reflns_number_total             4491
_reflns_observed_criterion       >3.0\s(I)
_cod_data_source_file            ic951498m.cif
_cod_data_source_block           F9420
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4Fo^2^/ (\s^2^(Fo^2^) + 0.0016
Fo^4^)' was changed to 'calc'. New tag '_refine_ls_weighting_details'
was created. The value of the new tag was set to 'w = 4Fo^2^/
(\s^2^(Fo^2^) + 0.0016 Fo^4^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C22 Co6 O22 Pb1'
_cod_database_code               4323828
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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_thermal_displace_type
_atom_site_calc_flag
Pb 0.74846(2) 0.48787(1) 0.49535(1) 0.02853(4) Uani ?
Co(11) 1.00270(8) 0.16257(4) 0.28825(4) 0.0362(2) Uani ?
Co(12) 0.71398(8) 0.15334(4) 0.19898(4) 0.0369(2) Uani ?
Co(13) 0.95112(8) 0.26524(4) 0.17521(4) 0.0365(2) Uani ?
Co(21) 0.38935(8) 0.23190(4) 0.67644(4) 0.0394(2) Uani ?
Co(22) 0.68435(8) 0.25256(5) 0.76211(4) 0.0422(2) Uani ?
Co(23) 0.50675(9) 0.37584(4) 0.80563(4) 0.0407(2) Uani ?
O(11) 0.9539(4) 0.4013(2) 0.4077(2) 0.0429(9) Uani ?
O(12) 0.6888(4) 0.3372(2) 0.3814(2) 0.053(1) Uani ?
O(21) 0.5215(4) 0.4241(2) 0.5764(2) 0.0415(9) Uani ?
O(22) 0.7768(4) 0.3895(2) 0.6058(2) 0.0489(9) Uani ?
O(111) 1.1327(6) 0.0059(3) 0.1688(3) 0.087(2) Uani ?
O(112) 1.3226(6) 0.2757(4) 0.4025(3) 0.087(2) Uani ?
O(113) 0.9129(7) 0.0687(4) 0.4363(3) 0.113(2) Uani ?
O(121) 0.6980(5) -0.0070(3) 0.0310(3) 0.070(1) Uani ?
O(122) 0.4360(6) 0.2554(4) 0.1422(4) 0.105(2) Uani ?
O(123) 0.5253(7) 0.0560(4) 0.3153(3) 0.113(2) Uani ?
O(131) 1.0607(6) 0.1512(4) 0.0095(3) 0.085(2) Uani ?
O(132) 1.2497(6) 0.4123(3) 0.2639(3) 0.091(2) Uani ?
O(133) 0.7562(7) 0.3812(3) 0.0747(3) 0.096(2) Uani ?
O(211) 0.2143(7) 0.1115(3) 0.7835(3) 0.102(2) Uani ?
O(212) 0.1136(5) 0.3098(3) 0.5823(3) 0.085(1) Uani ?
O(213) 0.4164(8) 0.0933(4) 0.5059(4) 0.123(2) Uani ?
O(221) 0.6226(7) 0.1489(3) 0.9099(3) 0.096(2) Uani ?
O(222) 1.0201(6) 0.3728(5) 0.8281(5) 0.129(2) Uani ?
O(223) 0.8044(7) 0.1086(4) 0.6282(4) 0.119(2) Uani ?
O(231) 0.3355(6) 0.3091(4) 0.9502(3) 0.095(2) Uani ?
O(232) 0.2972(6) 0.5082(3) 0.7368(3) 0.089(1) Uani ?
O(233) 0.7853(7) 0.5184(4) 0.9276(4) 0.102(2) Uani ?
C(10) 0.8358(5) 0.3363(3) 0.3631(3) 0.031(1) Uani ?
C(11) 0.8618(5) 0.2577(3) 0.2864(3) 0.032(1) Uani ?
C(20) 0.6296(5) 0.3848(3) 0.6207(3) 0.032(1) Uani ?
C(21) 0.5749(5) 0.3293(3) 0.6882(3) 0.035(1) Uani ?
C(111) 1.0817(7) 0.0647(4) 0.2140(4) 0.052(2) Uani ?
C(112) 1.1962(6) 0.2328(4) 0.3565(4) 0.051(2) Uani ?
C(113) 0.9475(8) 0.1058(4) 0.3790(4) 0.063(2) Uani ?
C(121) 0.7013(6) 0.0535(4) 0.0951(4) 0.046(1) Uani ?
C(122) 0.5483(7) 0.2149(4) 0.1640(4) 0.060(2) Uani ?
C(123) 0.6032(7) 0.0941(4) 0.2716(4) 0.063(2) Uani ?
C(131) 1.0200(7) 0.1938(4) 0.0730(3) 0.050(2) Uani ?
C(132) 1.1306(8) 0.3561(4) 0.2280(4) 0.059(2) Uani ?
C(133) 0.8249(8) 0.3348(4) 0.1130(4) 0.057(2) Uani ?
C(211) 0.2822(8) 0.1567(4) 0.7415(4) 0.063(2) Uani ?
C(212) 0.2216(6) 0.2803(4) 0.6207(4) 0.049(1) Uani ?
C(213) 0.4080(8) 0.1458(4) 0.5722(4) 0.066(2) Uani ?
C(221) 0.6502(7) 0.1879(4) 0.8535(4) 0.056(2) Uani ?
C(222) 0.8874(9) 0.3278(5) 0.8032(5) 0.082(2) Uani ?
C(223) 0.7544(8) 0.1640(5) 0.6792(4) 0.070(2) Uani ?
C(231) 0.4010(7) 0.3355(4) 0.8952(4) 0.059(2) Uani ?
C(232) 0.3790(8) 0.4579(4) 0.7658(4) 0.062(2) Uani ?
C(233) 0.6826(9) 0.4639(4) 0.8815(4) 0.068(2) Uani ?
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
Pb' Pb Pb" 170.434(5) ?
O(11) Pb O(11)' 80.10(9) ?
O(11) Pb O(12) 52.1(1) ?
O(11) Pb O(21) 130.5(1) ?
O(11) Pb O(21) 129.3(1) ?
O(11) Pb O(22) 89.5(1) ?
O(11)' Pb O(12) 131.4(1) ?
O(11)' Pb O(21) 122.96(9) ?
O(11)' Pb O(21) 120.13(9) ?
O(11)' Pb O(22) 88.1(1) ?
O(12) Pb O(21) 88.6(1) ?
O(12) Pb O(21)" 99.6(1) ?
O(12) Pb O(22) 83.5(1) ?
O(21) Pb O(21)" 79.9(1) ?
O(21) Pb O(22) 53.2(1) ?
O(21)" Pb O(22) 132.9(1) ?
Co(12) Co(11) Co(13) 59.89(3) ?
Co(11) Co(12) Co(13) 59.85(3) ?
Co(11) Co(13) Co(12) 60.27(3) ?
Co(22) Co(21) Co(23) 59.96(3) ?
Co(21) Co(22) Co(23) 59.70(2) ?
Co(21) Co(23) Co(22) 60.34(2) ?
Pb O(11) Pb' 99.9(1) ?
Pb O(21) Pb" 100.1(1) ?
Co(12) Co(11) Co(13) 59.89(3) ?
Co(12) Co(11) C(11) 49.2(1) ?
Co(12) Co(11) C(111) 102.6(2) ?
Co(12) Co(11) C(112) 149.9(2) ?
Co(12) Co(11) C(113) 98.1(2) ?
Co(13) Co(11) C(11) 49.7(1) ?
Co(13) Co(11) C(111) 100.0(2) ?
Co(13) Co(11) C(112) 97.3(2) ?
Co(13) Co(11) C(113) 152.7(2) ?
C(11) Co(11) C(111) 144.4(2) ?
C(11) Co(11) C(112) 101.5(2) ?
C(11) Co(11) C(113) 104.2(3) ?
C(111) Co(11) C(112) 100.6(2) ?
C(111) Co(11) C(113) 100.7(3) ?
C(112) Co(11) C(113) 96.2(3) ?
Co(11) Co(12) Co(13) 59.85(3) ?
Co(11) Co(12) C(11) 49.2(1) ?
Co(11) Co(12) C(121) 102.4(2) ?
Co(11) Co(12) C(122) 148.1(2) ?
Co(11) Co(12) C(123) 97.4(2) ?
Co(13) Co(12) C(11) 49.7(1) ?
Co(13) Co(12) C(121) 99.3(2) ?
Co(13) Co(12) C(122) 98.1(2) ?
Co(13) Co(12) C(123) 152.2(2) ?
C(11) Co(12) C(121) 143.9(2) ?
C(11) Co(12) C(122) 99.2(2) ?
C(11) Co(12) C(123) 104.0(2) ?
C(121) Co(12) C(122) 103.9(2) ?
C(121) Co(12) C(123) 101.3(2) ?
C(122) Co(12) C(123) 94.9(3) ?
Co(11) Co(13) Co(12) 60.27(3) ?
Co(11) Co(13) C(11) 49.3(1) ?
Co(11) Co(13) C(131) 99.4(2) ?
Co(11) Co(13) C(132) 96.2(2) ?
Co(11) Co(13) C(133) 153.6(2) ?
Co(12) Co(13) C(11) 49.3(1) ?
Co(12) Co(13) C(131) 102.8(2) ?
Co(12) Co(13) C(132) 147.5(2) ?
Co(12) Co(13) C(133) 96.6(2) ?
C(11) Co(13) C(131) 143.8(2) ?
C(11) Co(13) C(132) 98.7(2) ?
C(11) Co(13) C(133) 106.6(2) ?
C(131) Co(13) C(132) 102.9(2) ?
C(131) Co(13) C(133) 98.3(2) ?
C(132) Co(13) C(133) 98.9(3) ?
Co(22) Co(21) Co(23) 59.96(3) ?
Co(22) Co(21) C(21) 49.6(1) ?
Co(22) Co(21) C(211) 100.3(2) ?
Co(22) Co(21) C(212) 150.2(2) ?
Co(22) Co(21) C(213) 97.6(2) ?
Co(23) Co(21) C(21) 49.9(1) ?
Co(23) Co(21) C(211) 99.8(2) ?
Co(23) Co(21) C(212) 97.1(2) ?
Co(23) Co(21) C(213) 150.9(2) ?
C(21) Co(21) C(211) 143.4(2) ?
C(21) Co(21) C(212) 101.6(2) ?
C(21) Co(21) C(213) 102.0(2) ?
C(211) Co(21) C(212) 102.4(3) ?
C(211) Co(21) C(213) 102.5(3) ?
C(212) Co(21) C(213) 96.1(3) ?
Co(21) Co(22) Co(23) 59.70(2) ?
Co(21) Co(22) C(21) 48.7(1) ?
Co(21) Co(22) C(221) 99.6(2) ?
Co(21) Co(22) C(222) 148.1(3) ?
Co(21) Co(22) C(223) 97.6(2) ?
Co(23) Co(22) C(21) 49.6(1) ?
Co(23) Co(22) C(221) 96.9(2) ?
Co(23) Co(22) C(222) 98.5(2) ?
Co(23) Co(22) C(223) 153.1(2) ?
C(21) Co(22) C(221) 140.6(2) ?
C(21) Co(22) C(222) 99.6(3) ?
C(21) Co(22) C(223) 105.3(3) ?
C(221) Co(22) C(222) 106.5(3) ?
C(221) Co(22) C(223) 101.4(3) ?
C(222) Co(22) C(223) 95.0(3) ?
Co(21) Co(23) Co(22) 60.34(2) ?
Co(21) Co(23) C(21) 49.1(1) ?
Co(21) Co(23) C(231) 96.2(2) ?
Co(21) Co(23) C(232) 98.4(2) ?
Co(21) Co(23) C(233) 152.4(2) ?
Co(22) Co(23) C(21) 49.7(1) ?
Co(22) Co(23) C(231) 104.3(2) ?
Co(22) Co(23) C(232) 146.5(2) ?
Co(22) Co(23) C(233) 94.1(2) ?
C(21) Co(23) C(231) 142.3(2) ?
C(21) Co(23) C(232) 96.9(2) ?
C(21) Co(23) C(233) 107.3(2) ?
C(231) Co(23) C(232) 103.5(3) ?
C(231) Co(23) C(233) 100.6(3) ?
C(232) Co(23) C(233) 98.8(3) ?
Pb O(11) C(10) 90.0(3) ?
Pb O(12) C(10) 97.5(2) ?
Pb O(21) C(20) 88.8(3) ?
Pb O(22) C(20) 96.8(3) ?
O(11) C(10) O(12) 120.2(4) ?
O(11) C(10) C(11) 121.2(4) ?
O(12) C(10) C(11) 118.5(3) ?
Co(11) C(11) Co(12) 81.6(2) ?
Co(11) C(11) Co(13) 80.9(2) ?
Co(11) C(11) C(10) 131.0(3) ?
Co(12) C(11) Co(13) 81.0(2) ?
Co(12) C(11) C(10) 133.3(3) ?
Co(13) C(11) C(10) 129.5(3) ?
O(21) C(20) O(22) 121.2(4) ?
O(21) C(20) C(21) 118.5(4) ?
O(22) C(20) C(21) 120.2(4) ?
Co(21) C(21) Co(22) 81.7(2) ?
Co(21) C(21) Co(23) 81.1(2) ?
Co(21) C(21) C(20) 132.0(3) ?
Co(22) C(21) Co(23) 80.7(2) ?
Co(22) C(21) C(20) 133.3(3) ?
Co(23) C(21) C(20) 128.5(3) ?
Co(11) C(111) O(111) 178.7(5) ?
Co(11) C(112) O(112) 177.6(6) ?
Co(11) C(113) O(113) 179.2(6) ?
Co(12) C(121) O(121) 178.1(5) ?
Co(12) C(122) O(122) 178.5(6) ?
Co(12) C(123) O(123) 176.8(5) ?
Co(13) C(131) O(131) 178.7(5) ?
Co(13) C(132) O(132) 177.2(6) ?
Co(13) C(133) O(133) 175.6(6) ?
Co(21) C(211) O(211) 178.4(5) ?
Co(21) C(212) O(212) 178.1(5) ?
Co(21) C(213) O(213) 178.0(6) ?
Co(22) C(221) O(221) 177.1(5) ?
Co(22) C(222) O(222) 177.3(7) ?
Co(22) C(223) O(223) 177.7(5) ?
Co(23) C(231) O(231) 179.0(5) ?
Co(23) C(232) O(232) 177.3(5) ?
Co(23) C(233) O(233) 178.2(7) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pb Pb' 4.0333(2) ?
Pb Pb" 4.1141(2) ?
Pb O(11) 2.550(3) ?
Pb O(11)' 2.717(3) ?
Pb O(12) 2.378(3) ?
Pb O(21) 2.522(3) ?
Pb O(21)" 2.837(3) ?
Pb O(22) 2.366(4) ?
Co(11) Co(12) 2.4723(8) ?
Co(11) Co(13) 2.4618(9) ?
Co(11) C(11) 1.891(5) ?
Co(11) C(111) 1.836(6) ?
Co(11) C(112) 1.779(5) ?
Co(11) C(113) 1.785(7) ?
Co(12) Co(13) 2.4628(9) ?
Co(12) C(11) 1.891(4) ?
Co(12) C(121) 1.837(5) ?
Co(12) C(122) 1.769(6) ?
Co(12) C(123) 1.775(7) ?
Co(13) C(11) 1.902(5) ?
Co(13) C(131) 1.836(5) ?
Co(13) C(132) 1.777(5) ?
Co(13) C(133) 1.797(6) ?
Co(21) Co(22) 2.4744(9) ?
Co(21) Co(23) 2.4584(7) ?
Co(21) C(21) 1.880(4) ?
Co(21) C(211) 1.813(6) ?
Co(21) C(212) 1.771(5) ?
Co(21) C(213) 1.791(6) ?
Co(22) Co(23) 2.465(1) ?
Co(22) C(21) 1.904(5) ?
Co(22) C(221) 1.818(6) ?
Co(22) C(222) 1.791(6) ?
Co(22) C(223) 1.779(7) ?
Co(23) C(21) 1.903(5) ?
Co(23) C(231) 1.828(6) ?
Co(23) C(232) 1.792(6) ?
Co(23) C(233) 1.823(6) ?
O(11) C(10) 1.239(4) ?
O(12) C(10) 1.265(6) ?
O(21) C(20) 1.270(6) ?
O(22) C(20) 1.245(6) ?
O(111) C(111) 1.123(7) ?
O(112) C(112) 1.155(6) ?
O(113) C(113) 1.136(9) ?
O(121) C(121) 1.131(6) ?
O(122) C(122) 1.181(8) ?
O(123) C(123) 1.138(9) ?
O(131) C(131) 1.121(7) ?
O(132) C(132) 1.151(7) ?
O(133) C(133) 1.107(8) ?
O(211) C(211) 1.135(8) ?
O(212) C(212) 1.142(7) ?
O(213) C(213) 1.114(8) ?
O(221) C(221) 1.126(8) ?
O(222) C(222) 1.145(8) ?
O(223) C(223) 1.132(9) ?
O(231) C(231) 1.135(8) ?
O(232) C(232) 1.144(8) ?
O(233) C(233) 1.095(7) ?
C(10) C(11) 1.476(6) ?
C(20) C(21) 1.479(7) ?
