#------------------------------------------------------------------------------
#$Date: 2013-01-21 16:31:05 +0000 (Mon, 21 Jan 2013) $
#$Revision: 71983 $
#$URL: svn://www.crystallography.net/cod/cif/4/00/16/4001679.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_4001679
loop_
_publ_author_name
'Hmadeh, Mohamad'
'Lu, Zheng'
'Liu, Zheng'
'G�ndara, Felipe'
'Furukawa, Hiroyasu'
'Wan, Shun'
'Augustyn, Veronica'
'Chang, Rui'
'Liao, Lei'
'Zhou, Fei'
'Perre, Emilie'
'Ozolins, Vidvuds'
'Suenaga, Kazu'
'Duan, Xiangfeng'
'Dunn, Bruce'
'Yamamto, Yasuaki'
'Terasaki, Osamu'
'Yaghi, Omar M.'
_publ_section_title
;
 New Porous Crystals of Extended Metal-Catecholates
;
_journal_issue                   18
_journal_name_full               'Chemistry of Materials'
_journal_page_first              3511
_journal_volume                  24
_journal_year                    2012
_chemical_formula_sum            'C144 H48 Co18 O160'
_chemical_formula_weight         5398.56
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           165
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2"c'
_symmetry_space_group_name_H-M   'P -3 c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            1
_cell_length_a                   22.130(3)
_cell_length_b                   22.130(3)
_cell_length_c                   13.310(3)
_cell_measurement_temperature    293(2)
_cell_volume                     5645.1(17)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'ADSC Q315'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Synchrotron radiation'
_diffrn_radiation_wavelength     0.92017
_diffrn_reflns_av_R_equivalents  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0185
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17423
_diffrn_reflns_theta_full        20.08
_diffrn_reflns_theta_max         20.08
_diffrn_reflns_theta_min         1.84
_exptl_absorpt_coefficient_mu    1.401
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2678
_refine_diff_density_max         0.556
_refine_diff_density_min         -0.672
_refine_diff_density_rms         0.101
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.118
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         1717
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.118
_refine_ls_R_factor_all          0.0844
_refine_ls_R_factor_gt           0.0734
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1151P)^2^+30.0153P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2048
_refine_ls_wR_factor_ref         0.2136
_reflns_number_gt                1442
_reflns_number_total             1717
_reflns_threshold_expression     >2sigma(I)
_[local]_cod_data_source_file    cm301194a_si_002.cif
_[local]_cod_data_source_block   cocat
_[local]_cod_cif_authors_sg_H-M  P-3c1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        5645.1(16)
_cod_database_code               4001679
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'y, x, -z+1/2'
'x-y, -y, -z+1/2'
'-x, -x+y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-y, -x, z-1/2'
'-x+y, y, z-1/2'
'x, x-y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
O10 O 0.8829(19) 0.249(2) 0.338(3) 0.186(13) Uiso 0.45 1 d P
O17 O 0.9027(8) 0.2917(8) 0.3655(11) 0.070(4) Uiso 0.50 1 d P
O16 O 0.8080(15) 0.1641(15) 0.183(2) 0.170(10) Uiso 0.50 1 d P
Co1 Co 1.0000 0.47987(8) 0.2500 0.0667(9) Uani 1 2 d S
C1 C 0.7283(4) 0.3276(4) 0.2127(7) 0.047(3) Uani 1 1 d .
O1 O 1.0765(3) 0.5818(3) 0.2794(6) 0.067(2) Uani 1 1 d .
C2 C 0.6605(4) 0.2655(4) 0.2134(7) 0.044(2) Uani 1 1 d .
O2 O 0.9750(3) 0.4581(3) 0.3992(6) 0.073(2) Uani 1 1 d .
C3 C 0.6534(4) 0.1984(4) 0.2159(7) 0.050(3) Uani 1 1 d .
H3 H 0.6934 0.1946 0.2172 0.05(3) Uiso 1 1 calc R
C4 C 0.7905(4) 0.3240(4) 0.2136(7) 0.052(3) Uani 1 1 d .
H4 H 0.7870 0.2804 0.2133 0.05(3) Uiso 1 1 calc R
C5 C 0.8560(5) 0.3829(5) 0.2150(8) 0.055(3) Uani 1 1 d .
C6 C 1.1391(4) 0.5899(5) 0.2837(8) 0.058(3) Uani 1 1 d .
O3 O 0.9141(3) 0.3809(3) 0.2202(6) 0.063(2) Uani 1 1 d .
Co2 Co 0.68671(7) 0.05332(7) 0.45741(15) 0.0856(8) Uani 1 1 d .
O4 O 0.6939(4) 0.0421(4) 0.6115(7) 0.094(3) Uani 1 1 d .
C7 C 0.7078(5) 0.2993(5) 0.4776(7) 0.051(3) Uani 1 1 d .
C8 C 0.6327(5) 0.2580(5) 0.4775(7) 0.051(2) Uani 1 1 d .
O5 O 0.6862(3) 0.0638(3) 0.3011(7) 0.082(2) Uani 1 1 d .
O6 O 0.6116(3) 0.0839(3) 0.4747(6) 0.070(2) Uani 1 1 d .
C9 C 0.6012(5) 0.1854(5) 0.4772(7) 0.054(3) Uani 1 1 d .
H9A H 0.5527 0.1588 0.4775 0.03(2) Uiso 1 1 calc R
C10 C 0.6390(5) 0.1521(5) 0.4765(8) 0.061(3) Uani 1 1 d .
O7 O 0.7496(3) 0.1594(3) 0.4730(7) 0.086(3) Uani 1 1 d .
C11 C 0.7468(5) 0.2652(5) 0.4759(7) 0.058(3) Uani 1 1 d .
H11 H 0.7953 0.2915 0.4750 0.03(2) Uiso 1 1 calc R
C12 C 0.7142(5) 0.1924(5) 0.4754(9) 0.066(3) Uani 1 1 d .
O8 O 0.6076(4) -0.0518(4) 0.4400(7) 0.097(3) Uani 1 1 d .
O9 O 0.7655(5) 0.0287(5) 0.4373(8) 0.117(3) Uani 1 1 d .
O11 O 0.7968(7) 0.1406(7) 0.0923(11) 0.158(5) Uiso 1 1 d .
O12 O 0.8265(10) 0.1665(10) 0.2848(14) 0.152(6) Uiso 0.70 1 d P
O13 O 0.7815(14) 0.9723(14) 0.268(2) 0.140(10) Uiso 0.40 1 d P
O14 O 0.8917(18) 0.1041(18) 0.525(2) 0.215(13) Uiso 0.50 1 d P
O15 O 0.791(3) 0.018(3) 0.813(4) 0.24(3) Uiso 0.30 1 d P
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Co1 0.0180(11) 0.0277(9) 0.151(2) -0.0013(5) -0.0026(10) 0.0090(5)
C1 0.027(6) 0.034(7) 0.083(7) 0.001(4) 0.001(4) 0.017(6)
O1 0.019(4) 0.026(4) 0.155(7) -0.006(4) -0.007(3) 0.010(3)
C2 0.020(6) 0.026(6) 0.084(7) 0.001(4) 0.004(4) 0.010(5)
O2 0.036(4) 0.044(4) 0.135(7) 0.002(4) 0.004(4) 0.018(3)
C3 0.020(6) 0.026(6) 0.105(8) 0.001(5) 0.000(4) 0.013(5)
C4 0.034(7) 0.021(6) 0.103(8) 0.002(5) 0.001(5) 0.016(5)
C5 0.024(6) 0.027(6) 0.113(8) -0.002(5) 0.003(5) 0.011(5)
C6 0.016(6) 0.032(6) 0.129(9) -0.004(5) -0.003(5) 0.014(5)
O3 0.014(4) 0.030(4) 0.144(6) -0.002(3) -0.001(3) 0.009(3)
Co2 0.0466(11) 0.0405(10) 0.178(2) -0.0233(9) -0.0138(9) 0.0280(8)
O4 0.071(5) 0.077(5) 0.153(8) -0.013(5) -0.008(5) 0.052(5)
C7 0.032(6) 0.041(7) 0.083(7) 0.000(5) 0.000(5) 0.020(6)
C8 0.037(7) 0.034(6) 0.088(8) -0.005(4) -0.003(5) 0.023(6)
O5 0.045(4) 0.049(4) 0.155(7) -0.024(4) -0.011(4) 0.025(4)
O6 0.035(4) 0.030(4) 0.143(7) -0.016(4) -0.008(4) 0.014(3)
C9 0.027(6) 0.033(7) 0.104(8) -0.006(5) -0.003(5) 0.016(5)
C10 0.032(6) 0.029(7) 0.119(9) -0.010(5) -0.005(5) 0.013(6)
O7 0.044(4) 0.042(4) 0.184(8) -0.025(4) -0.015(4) 0.031(4)
C11 0.034(6) 0.039(7) 0.102(8) -0.006(5) 0.002(5) 0.018(6)
C12 0.042(7) 0.035(7) 0.125(10) -0.016(6) -0.009(6) 0.021(6)
O8 0.065(5) 0.040(4) 0.186(9) -0.015(5) -0.005(5) 0.026(4)
O9 0.081(6) 0.097(7) 0.204(10) -0.035(6) -0.024(6) 0.067(6)
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'
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'
H H 0.0000 0.0000 '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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O17 O10 O12 167(4) . .
O11 O16 O12 156(3) . .
O2 Co1 O2 168.5(4) 6_765 .
O2 Co1 O1 94.9(3) 6_765 .
O2 Co1 O1 92.9(3) . .
O2 Co1 O1 92.9(3) 6_765 6_765
O2 Co1 O1 94.9(3) . 6_765
O1 Co1 O1 94.3(3) . 6_765
O2 Co1 O3 86.6(3) 6_765 .
O2 Co1 O3 86.6(3) . .
O1 Co1 O3 173.3(2) . .
O1 Co1 O3 79.1(2) 6_765 .
O2 Co1 O3 86.6(3) 6_765 6_765
O2 Co1 O3 86.6(3) . 6_765
O1 Co1 O3 79.1(2) . 6_765
O1 Co1 O3 173.3(2) 6_765 6_765
O3 Co1 O3 107.6(3) . 6_765
C4 C1 C2 118.1(8) . 2_655
C4 C1 C2 121.5(8) . .
C2 C1 C2 120.4(9) 2_655 .
C6 O1 Co1 113.0(5) . .
C3 C2 C1 119.2(7) . 3_665
C3 C2 C1 121.2(7) . .
C1 C2 C1 119.6(9) 3_665 .
C6 C3 C2 122.1(8) 4_545 .
C6 C3 H3 118.9 4_545 .
C2 C3 H3 118.9 . .
C5 C4 C1 122.5(8) . .
C5 C4 H4 118.7 . .
C1 C4 H4 118.7 . .
O3 C5 C4 123.7(8) . .
O3 C5 C6 117.9(8) . 6_765
C4 C5 C6 118.4(8) . 6_765
O1 C6 C3 123.4(8) . 4_655
O1 C6 C5 116.9(8) . 6_765
C3 C6 C5 119.7(8) 4_655 6_765
C5 O3 Co1 111.6(5) . .
O7 Co2 O4 89.3(3) . .
O7 Co2 O9 97.7(3) . .
O4 Co2 O9 88.4(4) . .
O7 Co2 O5 90.7(3) . .
O4 Co2 O5 175.7(3) . .
O9 Co2 O5 87.3(3) . .
O7 Co2 O6 79.2(2) . .
O4 Co2 O6 92.8(3) . .
O9 Co2 O6 176.7(3) . .
O5 Co2 O6 91.4(3) . .
O7 Co2 O8 169.9(3) . .
O4 Co2 O8 92.7(3) . .
O9 Co2 O8 92.2(3) . .
O5 Co2 O8 88.0(3) . .
O6 Co2 O8 90.8(3) . .
C11 C7 C8 119.0(8) . .
C11 C7 C8 120.9(8) . 2_655
C8 C7 C8 120.2(9) . 2_655
C9 C8 C7 119.0(8) . .
C9 C8 C7 121.2(8) . 3_665
C7 C8 C7 119.8(9) . 3_665
C10 O6 Co2 112.8(5) . .
C10 C9 C8 122.2(9) . .
C10 C9 H9A 118.9 . .
C8 C9 H9A 118.9 . .
O6 C10 C9 124.4(8) . .
O6 C10 C12 115.7(8) . .
C9 C10 C12 119.8(8) . .
C12 O7 Co2 112.8(6) . .
C12 C11 C7 121.2(9) . .
C12 C11 H11 119.4 . .
C7 C11 H11 119.4 . .
O7 C12 C11 122.3(9) . .
O7 C12 C10 118.9(8) . .
C11 C12 C10 118.9(9) . .
O16 O12 O10 118(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O10 O17 0.89(4) .
O10 O12 1.77(4) .
O16 O11 1.28(3) .
O16 O12 1.41(3) .
Co1 O2 2.054(8) 6_765
Co1 O2 2.054(8) .
Co1 O1 2.071(6) .
Co1 O1 2.071(6) 6_765
Co1 O3 2.098(6) .
Co1 O3 2.098(6) 6_765
C1 C4 1.417(12) .
C1 C2 1.429(11) 2_655
C1 C2 1.442(11) .
O1 C6 1.306(10) .
C2 C3 1.413(12) .
C2 C1 1.429(11) 3_665
C3 C6 1.362(12) 4_545
C3 H3 0.9300 .
C4 C5 1.383(12) .
C4 H4 0.9300 .
C5 O3 1.309(10) .
C5 C6 1.452(12) 6_765
C6 C3 1.362(12) 4_655
C6 C5 1.452(12) 6_765
Co2 O7 2.056(7) .
Co2 O4 2.082(9) .
Co2 O9 2.089(8) .
Co2 O5 2.095(9) .
Co2 O6 2.096(6) .
Co2 O8 2.111(7) .
C7 C11 1.402(12) .
C7 C8 1.442(13) .
C7 C8 1.447(13) 2_655
C8 C9 1.396(12) .
C8 C7 1.447(13) 3_665
O6 C10 1.317(11) .
C9 C10 1.363(13) .
C9 H9A 0.9300 .
C10 C12 1.443(13) .
O7 C12 1.310(11) .
C11 C12 1.399(13) .
C11 H11 0.9300 .
O13 O13 1.17(5) 5_675