#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:51:56 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179993 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/87/7028762.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_7028762
loop_
_publ_author_name
'Gao, Junkuo'
'Bai, Linlu'
'Zhang, Qian'
'Li, Yongxin'
'Rakesh, Ganguly'
'Lee, Jong-Min'
'Yang, Yanhui'
'Zhang, Qichun'
_publ_section_title
;
 Co6(μ3-OH)6 cluster based coordination polymer as an effective
 heterogeneous catalyst for aerobic epoxidation of alkenes.
;
_journal_issue                   6
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2559
_journal_page_last               2565
_journal_paper_doi               10.1039/c3dt52562g
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C1.17 H2.39 Co O3'
_chemical_formula_weight         123.35
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3'
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_atom_sites_solution_hydrogens   mixed
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            18
_cell_length_a                   11.77382(13)
_cell_length_b                   11.77382(13)
_cell_length_c                   11.6202(2)
_cell_measurement_reflns_used    9949
_cell_measurement_temperature    296.(2)
_cell_measurement_theta_max      31.0482
_cell_measurement_theta_min      2.6576
_cell_volume                     1395.02(3)
_computing_cell_refinement       'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_data_reduction        'SAINT V8.32B (Bruker AXS Inc., 2013)'
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      296.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.976
_diffrn_measured_fraction_theta_max 0.976
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0410
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            21784
_diffrn_reflns_theta_full        31.05
_diffrn_reflns_theta_max         31.05
_diffrn_reflns_theta_min         3.46
_exptl_absorpt_coefficient_mu    5.319
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.70
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.643
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1087
_exptl_crystal_size_max          0.060
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.267
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     83
_refine_ls_number_reflns         976
_refine_ls_number_restraints     84
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0216
_refine_ls_R_factor_gt           0.0164
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0250P)²+0.8145P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0391
_refine_ls_wR_factor_ref         0.0408
_reflns_number_gt                877
_reflns_number_total             976
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c3dt52562g.txt
_cod_data_source_block           I
_cod_original_cell_volume        1395.02(4)
_cod_database_code               7028762
#BEGIN Tags that were not found in dictionaries:
#END Tags that were not found in dictionaries
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Co Co1 0.51467(2) 0.12274(2) 0.42008(2) 0.01095(6) Uani d . . D 1.0 . .
C C1 0.2356(4) 0.0066(3) 0.3370(3) 0.0170(6) Uani d U P D 0.796(7) A 1
H H1C 0.145(3) -0.062(3) 0.336(2) 0.030(7) Uiso d . P . 0.796(7) A 1
O O1 0.3054(3) 0.0005(4) 0.4134(4) 0.0180(7) Uani d U P D 0.796(7) A 1
C C1A 0.2332(17) 0.0279(15) 0.3539(14) 0.0141(16) Uani d U P D 0.204(7) A 2
O O1A 0.3042(13) 0.0188(15) 0.4280(15) 0.0141(16) Uani d U P D 0.204(7) A 2
C C2A 0.0899(7) -0.0430(8) 0.3756(7) 0.024(2) Uani d U P . 0.204(7) A 2
H H2A1 0.0609 -0.1332 0.3929 0.037 Uiso calc U P R 0.204(7) A 2
H H2A2 0.045 -0.0383 0.3083 0.037 Uiso calc U P R 0.204(7) A 2
H H2A3 0.0709 -0.0035 0.4395 0.037 Uiso calc U P R 0.204(7) A 2
O O2 0.71467(9) 0.20933(9) 0.42529(8) 0.01263(18) Uani d . . . 1.0 . .
H H2O 0.724(2) 0.166(2) 0.466(2) 0.034(7) Uiso d . . . 1.0 . .
O O3 0.49065(10) 0.06212(10) 0.59485(8) 0.01555(19) Uani d . . . 1.0 . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_3
_geom_angle
O2 Co1 O2 3_665 . 100.10(5)
O2 Co1 O2 3_665 17 84.63(4)
O2 Co1 O2 . 17 84.55(4)
O2 Co1 O3 3_665 . 103.19(4)
O2 Co1 O3 . . 93.78(4)
O2 Co1 O3 17 . 172.18(4)
O2 Co1 O1 3_665 . 89.89(12)
O2 Co1 O1 . . 170.01(12)
O2 Co1 O1 17 . 96.43(12)
O3 Co1 O1 . . 83.91(12)
O2 Co1 O1A 3_665 . 83.8(5)
O2 Co1 O1A . . 174.2(5)
O2 Co1 O1A 17 . 100.1(5)
O3 Co1 O1A . . 81.1(5)
O2 Co1 O3 3_665 10_656 172.25(4)
O2 Co1 O3 . 10_656 87.17(4)
O2 Co1 O3 17 10_656 93.48(4)
O3 Co1 O3 . 10_656 78.80(4)
O1 Co1 O3 . 10_656 82.85(12)
O1A Co1 O3 . 10_656 89.2(4)
O2 Co1 Co1 3_665 17 44.89(3)
O2 Co1 Co1 . 17 105.88(3)
O2 Co1 Co1 17 17 43.04(3)
O3 Co1 Co1 . 17 144.32(3)
O1 Co1 Co1 . 17 81.16(13)
O1A Co1 Co1 . 17 79.9(5)
O3 Co1 Co1 10_656 17 130.58(3)
O2 Co1 Co1 3_665 18_545 105.90(3)
O2 Co1 Co1 . 18_545 44.89(3)
O2 Co1 Co1 17 18_545 42.95(3)
O3 Co1 Co1 . 18_545 132.57(3)
O1 Co1 Co1 . 18_545 132.12(11)
O1A Co1 Co1 . 18_545 138.3(4)
O3 Co1 Co1 10_656 18_545 77.35(3)
Co1 Co1 Co1 17 18_545 79.682(8)
O1 C1 O3 . 8_544 126.2(3)
C1 O1 Co1 . . 124.1(3)
O1A C1A O3 . 8_544 126.5(15)
O1A C1A C2A . . 117.4(13)
O3 C1A C2A 8_544 . 116.1(13)
C1A O1A Co1 . . 123.8(12)
Co1 O2 Co1 2_655 . 139.70(5)
Co1 O2 Co1 2_655 18_545 92.16(4)
Co1 O2 Co1 . 18_545 92.07(4)
C1 O3 Co1 6 . 123.85(16)
C1A O3 Co1 6 . 134.5(7)
C1 O3 Co1 6 10_656 128.47(18)
C1A O3 Co1 6 10_656 123.1(7)
Co1 O3 Co1 . 10_656 101.20(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Co1 O2 3_665 2.0432(9)
Co1 O2 . 2.0463(9)
Co1 O2 17 2.1160(9)
Co1 O3 . 2.1241(9)
Co1 O1 . 2.145(3)
Co1 O1A . 2.148(13)
Co1 O3 10_656 2.1529(10)
Co1 Co1 17 2.9963(2)
Co1 Co1 18_545 2.9964(3)
C1 O1 . 1.236(4)
C1 O3 8_544 1.264(4)
C1A O1A . 1.241(14)
C1A O3 8_544 1.275(17)
C1A C2A . 1.483(19)
O2 Co1 2_655 2.0433(9)
O2 Co1 18_545 2.1160(9)
O3 C1 6 1.264(4)
O3 C1A 6 1.275(17)
O3 Co1 10_656 2.1528(10)
