#------------------------------------------------------------------------------
#$Date: 2016-03-26 14:58:14 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180282 $
#$URL: svn://www.crystallography.net/cod/cif/7/11/68/7116864.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_7116864
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
;
2014-10-26 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                   16.7639(7)
_cell_length_b                   16.7639(7)
_cell_length_c                   14.9592(11)
_cell_measurement_reflns_used    1807
_cell_measurement_temperature    120.0(1)
_cell_measurement_theta_max      27.2120
_cell_measurement_theta_min      3.6440
_cell_volume                     3640.7(3)
_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      120.0(1)
_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  0.0313
_diffrn_reflns_av_sigmaI/netI    0.0379
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -5
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6624
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.06
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.732
_exptl_absorpt_correction_T_max  0.8919
_exptl_absorpt_correction_T_min  0.8556
_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    1.076
_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         1.194
_refine_diff_density_min         -0.468
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     117
_refine_ls_number_reflns         2150
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0786
_refine_ls_R_factor_gt           0.0590
_refine_ls_shift/su_max          0.012
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1417P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1880
_refine_ls_wR_factor_ref         0.2049
_reflns_number_gt                1503
_reflns_number_total             2150
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c5cc00018a2.cif
_cod_data_source_block           470-MOF_120K
_cod_original_sg_symbol_H-M      P-31c
_cod_database_code               7116864
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-y, -x, -z+1/2'
'-x+y, -x, z'
'-x+y, y, -z+1/2'
'x, x-y, -z+1/2'
'-x, -y, -z'
'y, -x+y, -z'
'y, x, z-1/2'
'x-y, x, -z'
'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 0.6667 0.3333 0.2500 0.0382(4) Uani 1 6 d S . .
Co2 Co 0.6667 0.3333 0.49120(7) 0.0466(4) Uani 1 3 d S . .
C1 C 0.7028(3) 0.4893(3) 0.3882(3) 0.0498(11) Uani 1 1 d . . .
C2 C 0.7319(2) 0.5886(3) 0.3814(3) 0.0415(9) Uani 1 1 d . . .
C3 C 0.7740(3) 0.6487(3) 0.4538(3) 0.0483(10) Uani 1 1 d . . .
H3 H 0.7825 0.6256 0.5073 0.058 Uiso 1 1 calc R . .
C4 C 0.8027(3) 0.7401(3) 0.4471(3) 0.0472(10) Uani 1 1 d . . .
H4 H 0.8302 0.7790 0.4956 0.057 Uiso 1 1 calc R . .
C5 C 0.7907(2) 0.7744(3) 0.3680(2) 0.0371(9) Uani 1 1 d . . .
C6 C 0.7492(3) 0.7181(3) 0.2964(2) 0.0432(9) Uani 1 1 d . . .
H6 H 0.7414 0.7423 0.2433 0.052 Uiso 1 1 calc R . .
C7 C 0.7190(3) 0.6257(3) 0.3033(3) 0.0462(10) Uani 1 1 d . . .
H7 H 0.6895 0.5872 0.2549 0.055 Uiso 1 1 calc R . .
C8 C 0.9097(2) 0.9316(2) 0.3650(2) 0.0321(8) Uani 1 1 d . . .
C9 C 0.9778(3) 0.9080(2) 0.3653(2) 0.0323(8) Uani 1 1 d . . .
H9 H 0.9629 0.8466 0.3656 0.039 Uiso 1 1 calc R . .
O1 O 0.66535(19) 0.4390(2) 0.3222(2) 0.0603(9) Uani 1 1 d . . .
O2 O 0.7170(2) 0.46306(19) 0.4633(2) 0.0595(9) Uani 1 1 d . . .
O3 O 0.81736(17) 0.86786(17) 0.35998(17) 0.0428(7) Uani 1 1 d . . .
O4 O 0.6667 0.3333 0.63680(17) 0.0242(9) Uani 1 3 d S . .
H4A H 0.6454 0.2786 0.6557 0.036 Uiso 0.11 1 d PR A 3
H4B H 0.7214 0.3668 0.6557 0.036 Uiso 0.11 1 d PR A 3
H4A' H 0.7214 0.3668 0.6557 0.036 Uiso 0.11 1 d PR . .
H4B' H 0.6332 0.3546 0.6557 0.036 Uiso 0.11 1 d PR . .
H4A" H 0.6332 0.3546 0.6557 0.036 Uiso 0.11 1 d PR A 1
H4B" H 0.6454 0.2786 0.6557 0.036 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'
Co Co 0.3494 0.9721 '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'
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 85.23(19) 4_665 6
O1 Co1 O1 95.56(13) 4_665 2_655
O1 Co1 O1 83.67(16) 6 2_655
O1 Co1 O1 83.67(16) 4_665 5_655
O1 Co1 O1 95.56(13) 6 5_655
O1 Co1 O1 178.95(15) 2_655 5_655
O1 Co1 O1 178.95(15) 4_665 3_665
O1 Co1 O1 95.56(13) 6 3_665
O1 Co1 O1 85.23(19) 2_655 3_665
O1 Co1 O1 95.56(13) 5_655 3_665
O1 Co1 O1 95.56(13) 4_665 .
O1 Co1 O1 178.95(15) 6 .
O1 Co1 O1 95.56(13) 2_655 .
O1 Co1 O1 85.23(19) 5_655 .
O1 Co1 O1 83.67(16) 3_665 .
O2 Co2 O2 115.51(7) 4_665 2_655
O2 Co2 O2 115.51(7) 4_665 .
O2 Co2 O2 115.51(7) 2_655 .
O2 Co2 O4 102.41(10) 4_665 .
O2 Co2 O4 102.41(10) 2_655 .
O2 Co2 O4 102.41(10) . .
O1 C1 O2 125.7(4) . .
O1 C1 C2 118.5(4) . .
O2 C1 C2 115.8(4) . .
C7 C2 C3 117.6(4) . .
C7 C2 C1 121.4(4) . .
C3 C2 C1 121.1(4) . .
C4 C3 C2 121.2(4) . .
C4 C3 H3 119.4 . .
C2 C3 H3 119.4 . .
C3 C4 C5 119.5(4) . .
C3 C4 H4 120.3 . .
C5 C4 H4 120.3 . .
C6 C5 C4 121.1(4) . .
C6 C5 O3 118.2(3) . .
C4 C5 O3 120.7(3) . .
C5 C6 C7 119.6(4) . .
C5 C6 H6 120.2 . .
C7 C6 H6 120.2 . .
C6 C7 C2 121.0(4) . .
C6 C7 H7 119.5 . .
C2 C7 H7 119.5 . .
O3 C8 C9 123.2(3) . .
O3 C8 C9 114.8(3) . 4_675
C9 C8 C9 121.9(3) . 4_675
C8 C9 C8 118.1(3) . 2_765
C8 C9 H9 121.0 . .
C8 C9 H9 121.0 2_765 .
C1 O1 Co1 140.5(3) . .
C1 O2 Co2 121.7(3) . .
C8 O3 C5 118.0(3) . .
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 2.084(3) 4_665
Co1 O1 2.084(3) 6
Co1 O1 2.084(3) 2_655
Co1 O1 2.084(3) 5_655
Co1 O1 2.084(3) 3_665
Co1 O1 2.084(3) .
Co2 O2 1.945(3) 4_665
Co2 O2 1.945(3) 2_655
Co2 O2 1.945(3) .
Co2 O4 2.178(3) .
C1 O1 1.245(5) .
C1 O2 1.272(5) .
C1 C2 1.486(6) .
C2 C7 1.390(6) .
C2 C3 1.405(5) .
C3 C4 1.361(6) .
C3 H3 0.9300 .
C4 C5 1.373(5) .
C4 H4 0.9300 .
C5 C6 1.365(5) .
C5 O3 1.403(4) .
C6 C7 1.373(6) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 O3 1.374(4) .
C8 C9 1.382(5) .
C8 C9 1.381(5) 4_675
C9 C8 1.381(5) 2_765
C9 H9 0.9300 .
O4 H4A 0.8499 .
O4 H4B 0.8499 .
O4 H4A' 0.8499 .
O4 H4B' 0.8499 .
O4 H4A" 0.8499 .
O4 H4B" 0.8499 .
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 -0.7(6) . .
O2 C1 C2 C7 -179.1(3) . .
O1 C1 C2 C3 179.7(4) . .
O2 C1 C2 C3 1.3(6) . .
C7 C2 C3 C4 -1.2(6) . .
C1 C2 C3 C4 178.4(4) . .
C2 C3 C4 C5 -0.3(6) . .
C3 C4 C5 C6 1.0(6) . .
C3 C4 C5 O3 178.2(4) . .
C4 C5 C6 C7 -0.2(6) . .
O3 C5 C6 C7 -177.4(3) . .
C5 C6 C7 C2 -1.4(6) . .
C3 C2 C7 C6 2.1(6) . .
C1 C2 C7 C6 -177.5(4) . .
O3 C8 C9 C8 176.08(18) . 2_765
C9 C8 C9 C8 -0.5(7) 4_675 2_765
O2 C1 O1 Co1 -44.4(7) . .
C2 C1 O1 Co1 137.4(4) . .
O1 Co1 O1 C1 -4.2(5) 4_665 .
O1 Co1 O1 C1 91.9(4) 2_655 .
O1 Co1 O1 C1 -87.4(5) 5_655 .
O1 Co1 O1 C1 176.5(6) 3_665 .
O1 C1 O2 Co2 -8.0(6) . .
C2 C1 O2 Co2 170.2(3) . .
O2 Co2 O2 C1 91.6(3) 4_665 .
O2 Co2 O2 C1 -47.6(4) 2_655 .
O4 Co2 O2 C1 -158.0(3) . .
C9 C8 O3 C5 9.1(5) . .
C9 C8 O3 C5 -174.0(3) 4_675 .
C6 C5 O3 C8 -116.4(4) . .
C4 C5 O3 C8 66.3(4) . .
