#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/71/4507118.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_4507118
loop_
_publ_author_name
'Zhang, Liangliang'
'Liu, Fuling'
'Guo, Yu'
'Wang, Xingpo'
'Guo, Jie'
'Wei, Yanhui'
'Chen, Zhen'
'Sun, Daofeng'
_publ_section_title
;
 Crystal Structure Diversities Based on
 4,4′-(2,3,6,7-Tetramethoxyanthracene-9,10-diyl)dibenzoic Acid:
 From 2D Layer to 3D Net Framework
;
_journal_issue                   12
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              6215
_journal_paper_doi               10.1021/cg301403w
_journal_volume                  12
_journal_year                    2012
_chemical_formula_sum            'C32 H25.32 Co O8.67'
_chemical_formula_weight         607.44
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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            9
_cell_length_a                   18.1473(10)
_cell_length_b                   18.1473(10)
_cell_length_c                   36.182(4)
_cell_measurement_reflns_used    3880
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      20.84
_cell_measurement_theta_min      2.24
_cell_volume                     10319.2(14)
_computing_cell_refinement       'APEX2 Software Suite'
_computing_data_collection       'APEX2 Software Suite (Bruker,2005)'
_computing_data_reduction        'APEX2 Software Suite'
_computing_molecular_graphics    'DIAMOND (Brandenburg, 2008)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type
'Bruker APEX2 CCD area-detector diffractometer'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0336
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_number            11185
_diffrn_reflns_theta_full        20.90
_diffrn_reflns_theta_max         20.90
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.408
_exptl_absorpt_correction_T_max  0.9604
_exptl_absorpt_correction_T_min  0.9229
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'APEX2 Software Suite (Bruker,2005)'
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.880
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2823
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.247
_refine_diff_density_min         -0.325
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.094
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     192
_refine_ls_number_reflns         2429
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.094
_refine_ls_R_factor_all          0.0488
_refine_ls_R_factor_gt           0.0401
_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)+(0.0755P)²+4.9528P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1183
_refine_ls_wR_factor_ref         0.1223
_reflns_number_gt                1973
_reflns_number_total             2429
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg301403w_si_002.cif
_cod_data_source_block           3
_cod_original_sg_symbol_H-M      R-3
_cod_original_formula_sum        'C32 H25.32 Co1 O8.67'
_cod_database_code               4507118
loop_
_symmetry_equiv_pos_as_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_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
Co1 Co 0.0000 0.0000 0.0000 0.0267(3) Uani 1 6 d S
Co2 Co 0.0000 0.0000 0.101851(19) 0.0300(3) Uani 1 3 d S
O1 O 0.04213(13) -0.06409(13) 0.03376(6) 0.0312(6) Uani 1 1 d .
O2 O 0.09890(13) -0.01079(14) 0.08886(6) 0.0353(6) Uani 1 1 d .
O3 O 0.42999(15) 0.14871(17) -0.10047(6) 0.0527(8) Uani 1 1 d .
O4 O 0.56586(16) 0.15377(19) -0.12241(7) 0.0644(9) Uani 1 1 d .
O1W O 0.0000 0.0000 0.15730(12) 0.0745(15) Uani 1 3 d S
H1WA H 0.0496 0.0114 0.1660 0.112 Uiso 0.33 1 d PR
H1WB H -0.0114 0.0382 0.1660 0.112 Uiso 0.33 1 d PR
C1 C 0.1026(2) -0.03439(19) 0.05629(10) 0.0303(8) Uani 1 1 d .
C2 C 0.18581(19) -0.02674(19) 0.04481(9) 0.0270(8) Uani 1 1 d .
C3 C 0.2577(2) 0.0172(2) 0.06643(9) 0.0346(9) Uani 1 1 d .
H3 H 0.2546 0.0417 0.0885 0.042 Uiso 1 1 calc R
C4 C 0.3340(2) 0.0250(2) 0.05550(9) 0.0350(9) Uani 1 1 d .
H4 H 0.3822 0.0560 0.0700 0.042 Uiso 1 1 calc R
C5 C 0.3399(2) -0.0128(2) 0.02317(9) 0.0329(9) Uani 1 1 d .
C6 C 0.2673(2) -0.0568(2) 0.00183(9) 0.0336(8) Uani 1 1 d .
H6 H 0.2698 -0.0825 -0.0200 0.040 Uiso 1 1 calc R
C7 C 0.1913(2) -0.0632(2) 0.01231(9) 0.0336(9) Uani 1 1 d .
H7 H 0.1435 -0.0922 -0.0026 0.040 Uiso 1 1 calc R
C8 C 0.4249(2) -0.0827(2) 0.06758(9) 0.0411(10) Uani 1 1 d .
H8 H 0.3738 -0.0875 0.0754 0.049 Uiso 1 1 calc R
C9 C 0.4608(2) -0.0414(2) 0.03373(9) 0.0359(9) Uani 1 1 d .
C10 C 0.4227(2) -0.0057(2) 0.01151(9) 0.0342(9) Uani 1 1 d .
C11 C 0.4608(2) 0.0356(2) -0.02204(9) 0.0339(9) Uani 1 1 d .
C12 C 0.4251(2) 0.0745(2) -0.04409(9) 0.0390(9) Uani 1 1 d .
H12 H 0.3762 0.0741 -0.0360 0.047 Uiso 1 1 calc R
C13 C 0.4609(2) 0.1125(2) -0.07681(10) 0.0420(9) Uani 1 1 d .
C14 C 0.5374(2) 0.1152(2) -0.08871(10) 0.0465(10) Uani 1 1 d .
C15 C 0.6389(3) 0.1529(4) -0.13717(11) 0.0844(17) Uani 1 1 d .
H15A H 0.6485 0.1738 -0.1621 0.127 Uiso 1 1 calc R
H15B H 0.6290 0.0958 -0.1369 0.127 Uiso 1 1 calc R
H15C H 0.6879 0.1887 -0.1224 0.127 Uiso 1 1 calc R
C16 C 0.3555(2) 0.1507(3) -0.08883(11) 0.0574(11) Uani 1 1 d .
H16A H 0.3417 0.1809 -0.1068 0.086 Uiso 1 1 calc R
H16B H 0.3661 0.1790 -0.0654 0.086 Uiso 1 1 calc R
H16C H 0.3087 0.0936 -0.0865 0.086 Uiso 1 1 calc R
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 88.95(8) 2 3
O1 Co1 O1 180.00(14) 2 11
O1 Co1 O1 91.05(8) 3 11
O1 Co1 O1 88.95(8) 2 .
O1 Co1 O1 88.95(8) 3 .
O1 Co1 O1 91.05(8) 11 .
O1 Co1 O1 91.05(8) 2 10
O1 Co1 O1 91.05(8) 3 10
O1 Co1 O1 88.95(8) 11 10
O1 Co1 O1 180.00(13) . 10
O1 Co1 O1 91.05(8) 2 12
O1 Co1 O1 180.00(14) 3 12
O1 Co1 O1 88.95(8) 11 12
O1 Co1 O1 91.05(8) . 12
O1 Co1 O1 88.95(8) 10 12
O2 Co2 O2 114.42(5) 3 .
O2 Co2 O2 114.42(5) 3 2
O2 Co2 O2 114.42(5) . 2
O2 Co2 O1W 103.90(7) 3 .
O2 Co2 O1W 103.90(7) . .
O2 Co2 O1W 103.90(7) 2 .
C1 O1 Co1 129.08(19) . .
C1 O2 Co2 117.6(2) . .
C13 O3 C16 116.7(3) . .
C14 O4 C15 116.1(3) . .
Co2 O1W H1WA 111.1 . .
Co2 O1W H1WB 111.0 . .
H1WA O1W H1WB 107.8 . .
O1 C1 O2 124.6(3) . .
O1 C1 C2 118.9(3) . .
O2 C1 C2 116.5(3) . .
C7 C2 C3 119.1(3) . .
C7 C2 C1 120.1(3) . .
C3 C2 C1 120.8(3) . .
C4 C3 C2 120.5(3) . .
C4 C3 H3 119.8 . .
C2 C3 H3 119.8 . .
C3 C4 C5 120.9(3) . .
C3 C4 H4 119.5 . .
C5 C4 H4 119.5 . .
C6 C5 C4 118.0(3) . .
C6 C5 C10 121.0(3) . .
C4 C5 C10 121.0(3) . .
C7 C6 C5 121.3(3) . .
C7 C6 H6 119.4 . .
C5 C6 H6 119.4 . .
C2 C7 C6 120.3(3) . .
C2 C7 H7 119.9 . .
C6 C7 H7 119.9 . .
C14 C8 C9 121.6(3) 10_655 .
C14 C8 H8 119.2 10_655 .
C9 C8 H8 119.2 . .
C10 C9 C8 122.4(3) . .
C10 C9 C11 119.5(3) . 10_655
C8 C9 C11 118.1(3) . 10_655
C9 C10 C11 120.8(3) . .
C9 C10 C5 119.9(3) . .
C11 C10 C5 119.3(3) . .
C10 C11 C12 121.6(3) . .
C10 C11 C9 119.7(3) . 10_655
C12 C11 C9 118.7(3) . 10_655
C13 C12 C11 121.4(3) . .
C13 C12 H12 119.3 . .
C11 C12 H12 119.3 . .
O3 C13 C12 125.8(3) . .
O3 C13 C14 114.9(3) . .
C12 C13 C14 119.2(3) . .
C8 C14 O4 125.8(3) 10_655 .
C8 C14 C13 120.8(3) 10_655 .
O4 C14 C13 113.4(3) . .
O4 C15 H15A 109.5 . .
O4 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
O4 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
O3 C16 H16A 109.5 . .
O3 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
O3 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 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 2.078(2) 2
Co1 O1 2.078(2) 3
Co1 O1 2.078(2) 11
Co1 O1 2.078(2) .
Co1 O1 2.078(2) 10
Co1 O1 2.078(2) 12
Co2 O2 1.958(2) 3
Co2 O2 1.958(2) .
Co2 O2 1.958(2) 2
Co2 O1W 2.006(4) .
O1 C1 1.252(4) .
O2 C1 1.267(4) .
O3 C13 1.359(4) .
O3 C16 1.434(4) .
O4 C14 1.372(4) .
O4 C15 1.435(5) .
O1W H1WA 0.8749 .
O1W H1WB 0.8754 .
C1 C2 1.504(4) .
C2 C7 1.377(4) .
C2 C3 1.382(4) .
C3 C4 1.377(4) .
C3 H3 0.9300 .
C4 C5 1.387(5) .
C4 H4 0.9300 .
C5 C6 1.385(4) .
C5 C10 1.503(4) .
C6 C7 1.378(4) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C14 1.345(5) 10_655
C8 C9 1.414(4) .
C8 H8 0.9300 .
C9 C10 1.411(5) .
C9 C11 1.438(4) 10_655
C10 C11 1.412(4) .
C11 C12 1.419(4) .
C11 C9 1.438(4) 10_655
C12 C13 1.361(4) .
C12 H12 0.9300 .
C13 C14 1.430(5) .
C14 C8 1.345(5) 10_655
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 H16A 0.9600 .
C16 H16B 0.9600 .
C16 H16C 0.9600 .
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 Co1 O1 C1 -19.0(3) 2 .
O1 Co1 O1 C1 -108.0(2) 3 .
O1 Co1 O1 C1 161.0(3) 11 .
O1 Co1 O1 C1 118(51) 10 .
O1 Co1 O1 C1 72.0(2) 12 .
O2 Co2 O2 C1 49.6(2) 3 .
O2 Co2 O2 C1 -85.3(2) 2 .
O1W Co2 O2 C1 162.14(19) . .
Co1 O1 C1 O2 81.3(4) . .
Co1 O1 C1 C2 -99.7(3) . .
Co2 O2 C1 O1 -11.9(4) . .
Co2 O2 C1 C2 169.07(19) . .
O1 C1 C2 C7 -9.4(4) . .
O2 C1 C2 C7 169.7(3) . .
O1 C1 C2 C3 170.1(3) . .
O2 C1 C2 C3 -10.8(4) . .
C7 C2 C3 C4 0.4(5) . .
C1 C2 C3 C4 -179.1(3) . .
C2 C3 C4 C5 -1.7(5) . .
C3 C4 C5 C6 1.5(5) . .
C3 C4 C5 C10 -178.9(3) . .
C4 C5 C6 C7 -0.2(5) . .
C10 C5 C6 C7 -179.7(3) . .
C3 C2 C7 C6 0.9(5) . .
C1 C2 C7 C6 -179.6(3) . .
C5 C6 C7 C2 -1.0(5) . .
C14 C8 C9 C10 -179.0(4) 10_655 .
C14 C8 C9 C11 0.7(5) 10_655 10_655
C8 C9 C10 C11 179.6(3) . .
C11 C9 C10 C11 0.0(6) 10_655 .
C8 C9 C10 C5 -1.4(5) . .
C11 C9 C10 C5 178.9(3) 10_655 .
C6 C5 C10 C9 -117.2(4) . .
C4 C5 C10 C9 63.2(4) . .
C6 C5 C10 C11 61.7(4) . .
C4 C5 C10 C11 -117.8(4) . .
C9 C10 C11 C12 -177.7(3) . .
C5 C10 C11 C12 3.4(5) . .
C9 C10 C11 C9 0.0(6) . 10_655
C5 C10 C11 C9 -178.9(3) . 10_655
C10 C11 C12 C13 -178.5(3) . .
C9 C11 C12 C13 3.8(5) 10_655 .
C16 O3 C13 C12 3.4(5) . .
C16 O3 C13 C14 -177.3(3) . .
C11 C12 C13 O3 177.5(3) . .
C11 C12 C13 C14 -1.7(6) . .
C15 O4 C14 C8 5.0(6) . 10_655
C15 O4 C14 C13 -175.6(4) . .
O3 C13 C14 C8 179.0(4) . 10_655
C12 C13 C14 C8 -1.7(6) . 10_655
O3 C13 C14 O4 -0.5(5) . .
C12 C13 C14 O4 178.8(3) . .
