#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:58:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180282 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/68/7116862.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_7116862
loop_
_publ_author_name
'Min Chen'
'Hui Zhao'
'Chun-Sen Liu'
'Xi Wang'
'Heng-Zhen Shi'
'Miao Du'
_publ_section_title
;
 Template-directed construction of conformational supramolecular isomers
 for bilayer porous metal-organic frameworks with distinct gas sorption
 behaviors
;
_journal_name_full               Chem.Commun.
_journal_page_first              6014
_journal_paper_doi               10.1039/C5cc00018A
_journal_volume                  51
_journal_year                    2015
_chemical_formula_sum            'C18 H11.33 Co O6.67'
_chemical_formula_weight         393.20
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           163
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-P 3 2c'
_symmetry_space_group_name_H-M   'P -3 1 c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2014-11-01 deposited with the CCDC.
2015-02-25 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            6
_cell_length_a                   16.789(2)
_cell_length_b                   16.789(2)
_cell_length_c                   15.144(3)
_cell_measurement_reflns_used    2192
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      27.1750
_cell_measurement_theta_min      3.8710
_cell_volume                     3696.8(10)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
;
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0229
_diffrn_reflns_av_sigmaI/netI    0.0221
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8889
_diffrn_reflns_theta_full        26.36
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         3.62
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.721
_exptl_absorpt_correction_T_max  0.8934
_exptl_absorpt_correction_T_min  0.8575
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.32 (release 02-08-2013 CrysAlis171 .NET)
(compiled Aug  2 2013,16:46:58)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Blue
_exptl_crystal_density_diffrn    1.060
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             1198
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         1.146
_refine_diff_density_min         -0.410
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         2526
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.0705
_refine_ls_R_factor_gt           0.0565
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1286P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1710
_refine_ls_wR_factor_ref         0.1841
_reflns_number_gt                1873
_reflns_number_total             2526
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc00018a2.cif
_cod_data_source_block           470-MOF
_cod_original_cell_volume        3696.5(10)
_cod_original_sg_symbol_H-M      P-31c
_cod_database_code               7116862
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Co1 Co 0.3333 0.6667 0.7500 0.0460(3) Uani 1 6 d S . .
Co2 Co 0.3333 0.6667 0.51195(5) 0.0561(3) Uani 1 3 d S . .
C1 C 0.48867(19) 0.70243(19) 0.6136(2) 0.0626(7) Uani 1 1 d . . .
C2 C 0.58886(17) 0.73407(17) 0.61970(18) 0.0544(6) Uani 1 1 d . . .
C3 C 0.64658(19) 0.7754(2) 0.5488(2) 0.0684(8) Uani 1 1 d . . .
H3 H 0.6227 0.7832 0.4962 0.082 Uiso 1 1 calc R . .
C4 C 0.7388(2) 0.8050(2) 0.5549(2) 0.0731(9) Uani 1 1 d . . .
H4 H 0.7775 0.8332 0.5069 0.088 Uiso 1 1 calc R . .
C5 C 0.77304(18) 0.79261(17) 0.6319(2) 0.0583(7) Uani 1 1 d . . .
C6 C 0.7181(2) 0.7517(2) 0.7030(2) 0.0664(7) Uani 1 1 d . . .
H6 H 0.7426 0.7437 0.7551 0.080 Uiso 1 1 calc R . .
C7 C 0.6252(2) 0.7223(2) 0.6967(2) 0.0646(7) Uani 1 1 d . . .
H7 H 0.5871 0.6944 0.7450 0.078 Uiso 1 1 calc R . .
C8 C 0.93048(19) 0.91056(18) 0.63466(17) 0.0504(6) Uani 1 1 d . . .
C9 C 0.90876(18) 0.97975(18) 0.63455(17) 0.0515(6) Uani 1 1 d . . .
H9 H 0.8479 0.9662 0.6344 0.062 Uiso 1 1 calc R . .
O1 O 0.43896(15) 0.66585(14) 0.67762(17) 0.0777(7) Uani 1 1 d . . .
O2 O 0.46197(13) 0.71535(16) 0.53929(17) 0.0787(7) Uani 1 1 d . . .
O3 O 0.86607(13) 0.81869(12) 0.63943(16) 0.0710(6) Uani 1 1 d . . .
O4 O 0.3333 0.6667 0.36650(13) 0.0500(8) Uani 1 3 d S . .
H4A H 0.3375 0.6229 0.3485 0.075 Uiso 0.11 1 d PR A 3
H4B H 0.2853 0.6625 0.3485 0.075 Uiso 0.11 1 d PR A 3
H4A' H 0.2853 0.6625 0.3485 0.075 Uiso 0.11 1 d PR . .
H4B' H 0.3771 0.7147 0.3485 0.075 Uiso 0.11 1 d PR . .
H4A" H 0.3771 0.7147 0.3485 0.075 Uiso 0.11 1 d PR A 1
H4B" H 0.3375 0.6229 0.3485 0.075 Uiso 0.11 1 d PR A 1
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
O1 Co1 O1 85.46(14) 5_556 2_665
O1 Co1 O1 95.03(10) 5_556 6_566
O1 Co1 O1 84.49(12) 2_665 6_566
O1 Co1 O1 84.49(12) 5_556 3_565
O1 Co1 O1 95.03(10) 2_665 3_565
O1 Co1 O1 179.35(11) 6_566 3_565
O1 Co1 O1 95.03(10) 5_556 4_666
O1 Co1 O1 179.35(11) 2_665 4_666
O1 Co1 O1 95.03(10) 6_566 4_666
O1 Co1 O1 85.46(14) 3_565 4_666
O1 Co1 O1 179.35(11) 5_556 .
O1 Co1 O1 95.03(10) 2_665 .
O1 Co1 O1 85.46(14) 6_566 .
O1 Co1 O1 95.03(10) 3_565 .
O1 Co1 O1 84.49(12) 4_666 .
O2 Co2 O2 115.54(6) 2_665 3_565
O2 Co2 O2 115.54(5) 2_665 .
O2 Co2 O2 115.54(5) 3_565 .
O2 Co2 O4 102.37(8) 2_665 .
O2 Co2 O4 102.37(8) 3_565 .
O2 Co2 O4 102.37(8) . .
O1 C1 O2 125.2(3) . .
O1 C1 C2 119.6(3) . .
O2 C1 C2 115.2(3) . .
C7 C2 C3 118.8(3) . .
C7 C2 C1 120.2(3) . .
C3 C2 C1 121.0(3) . .
C4 C3 C2 120.8(3) . .
C4 C3 H3 119.6 . .
C2 C3 H3 119.6 . .
C5 C4 C3 119.2(3) . .
C5 C4 H4 120.4 . .
C3 C4 H4 120.4 . .
C6 C5 C4 121.6(3) . .
C6 C5 O3 117.6(3) . .
C4 C5 O3 120.8(3) . .
C5 C6 C7 119.0(3) . .
C5 C6 H6 120.5 . .
C7 C6 H6 120.5 . .
C2 C7 C6 120.6(3) . .
C2 C7 H7 119.7 . .
C6 C7 H7 119.7 . .
O3 C8 C9 114.3(2) . 2_765
O3 C8 C9 123.7(2) . .
C9 C8 C9 122.0(2) 2_765 .
C8 C9 C8 118.0(2) 3_675 .
C8 C9 H9 121.0 3_675 .
C8 C9 H9 121.0 . .
C1 O1 Co1 141.17(19) . .
C1 O2 Co2 122.20(19) . .
C8 O3 C5 118.4(2) . .
Co2 O4 H4A 109.5 . .
Co2 O4 H4B 109.5 . .
H4A O4 H4B 109.5 . .
Co2 O4 H4A' 109.5 . .
H4A O4 H4A' 109.5 . .
Co2 O4 H4B' 109.5 . .
H4A O4 H4B' 109.5 . .
H4B O4 H4B' 109.5 . .
H4A' O4 H4B' 109.5 . .
Co2 O4 H4A" 109.5 . .
H4A O4 H4A" 109.5 . .
H4B O4 H4A" 109.5 . .
H4A' O4 H4A" 109.5 . .
Co2 O4 H4B" 109.5 . .
H4B O4 H4B" 109.5 . .
H4A' O4 H4B" 109.5 . .
H4B' O4 H4B" 109.5 . .
H4A" O4 H4B" 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O1 2.091(2) 5_556
Co1 O1 2.091(2) 2_665
Co1 O1 2.091(2) 6_566
Co1 O1 2.091(2) 3_565
Co1 O1 2.091(2) 4_666
Co1 O1 2.091(2) .
Co2 O2 1.934(2) 2_665
Co2 O2 1.934(2) 3_565
Co2 O2 1.934(2) .
Co2 O4 2.203(2) .
C1 O1 1.225(4) .
C1 O2 1.269(4) .
C1 C2 1.492(4) .
C2 C7 1.376(4) .
C2 C3 1.378(4) .
C3 C4 1.372(4) .
C3 H3 0.9300 .
C4 C5 1.362(4) .
C4 H4 0.9300 .
C5 C6 1.360(4) .
C5 O3 1.400(3) .
C6 C7 1.383(4) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 O3 1.373(3) .
C8 C9 1.379(3) 2_765
C8 C9 1.381(3) .
C9 C8 1.379(4) 3_675
C9 H9 0.9300 .
O4 H4A 0.8200 .
O4 H4B 0.8200 .
O4 H4A' 0.8200 .
O4 H4B' 0.8200 .
O4 H4A" 0.8200 .
O4 H4B" 0.8200 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
O1 C1 C2 C7 -0.1(4) . .
O2 C1 C2 C7 -179.1(3) . .
O1 C1 C2 C3 179.9(3) . .
O2 C1 C2 C3 0.9(4) . .
C7 C2 C3 C4 -0.5(4) . .
C1 C2 C3 C4 179.5(3) . .
C2 C3 C4 C5 0.5(5) . .
C3 C4 C5 C6 -0.1(5) . .
C3 C4 C5 O3 177.5(3) . .
C4 C5 C6 C7 -0.2(4) . .
O3 C5 C6 C7 -177.9(2) . .
C3 C2 C7 C6 0.2(4) . .
C1 C2 C7 C6 -179.8(3) . .
C5 C6 C7 C2 0.1(4) . .
O3 C8 C9 C8 176.31(16) . 3_675
C9 C8 C9 C8 -0.2(6) 2_765 3_675
O2 C1 O1 Co1 -45.5(5) . .
C2 C1 O1 Co1 135.6(3) . .
O1 Co1 O1 C1 -3.6(4) 2_665 .
O1 Co1 O1 C1 -87.6(4) 6_566 .
O1 Co1 O1 C1 91.9(3) 3_565 .
O1 Co1 O1 C1 176.9(4) 4_666 .
O1 C1 O2 Co2 -6.5(4) . .
C2 C1 O2 Co2 172.40(19) . .
O2 Co2 O2 C1 90.5(2) 2_665 .
O2 Co2 O2 C1 -48.8(3) 3_565 .
O4 Co2 O2 C1 -159.1(2) . .
C9 C8 O3 C5 -174.3(3) 2_765 .
C9 C8 O3 C5 8.9(4) . .
C6 C5 O3 C8 -116.1(3) . .
C4 C5 O3 C8 66.2(4) . .
