#------------------------------------------------------------------------------
#$Date: 2019-11-28 16:06:00 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244082 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/81/7238146.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_7238146
loop_
_publ_author_name
'Jiang, Hai-Long'
'Xu, Qiang'
_publ_section_title
;
 Counterion-induced controllable assembly of 2D and 3D metal--organic
 frameworks: effect of coordination modes of dinuclear Cu(ii) paddle-wheel
 motifs
;
_journal_issue                   11
_journal_name_full               CrystEngComm
_journal_page_first              3815
_journal_paper_doi               10.1039/b921532h
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C51 H26 Co2 F18 O12'
_chemical_formula_weight         1290.58
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yc'
_space_group_name_H-M_alt        'P 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 2/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                 123.76(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.030(4)
_cell_length_b                   7.2300(14)
_cell_length_c                   23.644(9)
_cell_measurement_temperature    293(2)
_cell_volume                     2704.5(14)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.0456
_diffrn_reflns_av_sigmaI/netI    0.0327
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            35901
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.00
_exptl_absorpt_coefficient_mu    0.735
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8415
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            'dark brown'
_exptl_crystal_density_diffrn    1.585
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1288
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.420
_refine_diff_density_min         -0.430
_refine_diff_density_rms         0.057
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         6177
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0531
_refine_ls_R_factor_gt           0.0393
_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/[σ²(Fo²)+(0.0440P)²+1.3622P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0906
_refine_ls_wR_factor_ref         0.0982
_reflns_number_gt                4962
_reflns_number_total             6177
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b921532h.txt
_cod_data_source_block           3
_cod_original_cell_volume        2704.5(13)
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7238146
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'-x, -y, -z'
'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
Co1 Co -0.449356(16) -0.33170(4) -0.475575(12) 0.02983(9) Uani 1 1 d .
F1 F -0.07984(9) -1.2342(3) -0.56459(7) 0.0643(5) Uani 1 1 d .
F2 F -0.17985(10) -1.2998(2) -0.55138(7) 0.0607(4) Uani 1 1 d .
F3 F -0.09578(9) -1.0744(3) -0.49622(7) 0.0665(5) Uani 1 1 d .
F4 F -0.19120(10) -0.7487(2) -0.66586(8) 0.0604(4) Uani 1 1 d .
F5 F -0.08110(9) -0.8147(2) -0.56804(8) 0.0667(5) Uani 1 1 d .
F6 F -0.11089(10) -0.9716(2) -0.65555(9) 0.0683(5) Uani 1 1 d .
F7 F 0.06948(12) 0.5879(2) -0.26071(12) 0.0895(6) Uani 1 1 d .
F8 F -0.05665(11) 0.5265(3) -0.34559(11) 0.0929(7) Uani 1 1 d .
F9 F 0.04599(11) 0.3538(3) -0.32493(9) 0.0717(5) Uani 1 1 d .
O1 O -0.38610(10) -0.5253(2) -0.50396(8) 0.0474(4) Uani 1 1 d .
O2 O -0.46858(10) -0.7742(2) -0.54361(9) 0.0474(4) Uani 1 1 d .
O3 O -0.48131(10) -1.2653(3) -0.92697(7) 0.0488(4) Uani 1 1 d .
O4 O -0.39717(11) -1.5137(3) -0.89190(8) 0.0513(4) Uani 1 1 d .
O5 O -0.34934(9) -0.1525(2) -0.43597(7) 0.0372(3) Uani 1 1 d .
O6 O -0.25728(11) -0.3162(3) -0.44428(12) 0.0703(6) Uani 1 1 d .
H6 H -0.2402 -0.3978 -0.4154 0.084 Uiso 1 1 d R
C1 C -0.40519(13) -0.6847(3) -0.53098(10) 0.0372(5) Uani 1 1 d .
C2 C -0.34982(13) -0.7702(3) -0.55043(10) 0.0360(5) Uani 1 1 d .
C3 C -0.28125(17) -0.6773(4) -0.54212(15) 0.0560(7) Uani 1 1 d .
H3A H -0.2679 -0.5600 -0.5227 0.067 Uiso 1 1 calc R
C4 C -0.23200(16) -0.7557(4) -0.56226(14) 0.0542(7) Uani 1 1 d .
H4A H -0.1860 -0.6909 -0.5561 0.065 Uiso 1 1 calc R
C5 C -0.36770(13) -0.9470(3) -0.57804(11) 0.0375(5) Uani 1 1 d .
H5A H -0.4125 -1.0135 -0.5827 0.045 Uiso 1 1 calc R
C6 C -0.31895(13) -1.0242(3) -0.59854(11) 0.0386(5) Uani 1 1 d .
H6A H -0.3319 -1.1420 -0.6176 0.046 Uiso 1 1 calc R
C7 C -0.25090(12) -0.9295(3) -0.59137(10) 0.0347(4) Uani 1 1 d .
C8 C -0.19860(12) -1.0260(3) -0.61452(10) 0.0347(5) Uani 1 1 d .
C9 C -0.13766(14) -1.1601(4) -0.55654(11) 0.0485(6) Uani 1 1 d .
C10 C -0.14488(14) -0.8887(4) -0.62554(13) 0.0477(6) Uani 1 1 d .
C11 C -0.25761(12) -1.1245(3) -0.68324(10) 0.0334(4) Uani 1 1 d .
C12 C -0.24422(13) -1.3034(3) -0.69667(10) 0.0380(5) Uani 1 1 d .
H12A H -0.1991 -1.3723 -0.6627 0.046 Uiso 1 1 calc R
C13 C -0.29799(14) -1.3794(3) -0.76063(10) 0.0393(5) Uani 1 1 d .
H13A H -0.2890 -1.4998 -0.7690 0.047 Uiso 1 1 calc R
C14 C -0.32568(13) -1.0243(3) -0.73530(11) 0.0421(5) Uani 1 1 d .
H14A H -0.3357 -0.9048 -0.7268 0.050 Uiso 1 1 calc R
C15 C -0.37852(13) -1.0997(4) -0.79935(10) 0.0414(5) Uani 1 1 d .
H15A H -0.4231 -1.0305 -0.8338 0.050 Uiso 1 1 calc R
C16 C -0.36493(13) -1.2789(3) -0.81221(10) 0.0349(4) Uani 1 1 d .
C17 C -0.41918(13) -1.3594(3) -0.88246(10) 0.0390(5) Uani 1 1 d .
C21 C -0.27841(13) -0.1728(3) -0.42372(10) 0.0371(5) Uani 1 1 d .
C22 C -0.20988(13) -0.0376(3) -0.38413(11) 0.0361(4) Uani 1 1 d .
C23 C -0.22388(14) 0.1167(3) -0.35699(13) 0.0473(6) Uani 1 1 d .
H23A H -0.2777 0.1397 -0.3669 0.057 Uiso 1 1 calc R
C24 C -0.15860(14) 0.2368(4) -0.31531(14) 0.0500(6) Uani 1 1 d .
H24A H -0.1690 0.3410 -0.2980 0.060 Uiso 1 1 calc R
C25 C -0.12994(13) -0.0657(3) -0.37119(12) 0.0423(5) Uani 1 1 d .
H25A H -0.1205 -0.1648 -0.3912 0.051 Uiso 1 1 calc R
C26 C -0.06458(13) 0.0530(3) -0.32872(12) 0.0436(5) Uani 1 1 d .
H26A H -0.0112 0.0318 -0.3199 0.052 Uiso 1 1 calc R
C27 C -0.07725(13) 0.2033(3) -0.29902(12) 0.0388(5) Uani 1 1 d .
C28 C 0.0000 0.3254(5) -0.2500 0.0438(7) Uani 1 2 d S
C29 C 0.01540(17) 0.4497(4) -0.29531(17) 0.0637(8) Uani 1 1 d .
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'
F F 0.0171 0.0103 '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
O3 Co1 O4 159.45(8) 2_463 4_536
O3 Co1 O2 94.12(8) 2_463 3_444
O4 Co1 O2 90.61(8) 4_536 3_444
O3 Co1 O5 103.19(7) 2_463 .
O4 Co1 O5 94.42(7) 4_536 .
O2 Co1 O5 107.32(7) 3_444 .
O3 Co1 O1 85.53(7) 2_463 .
O4 Co1 O1 83.67(7) 4_536 .
O2 Co1 O1 161.34(7) 3_444 .
O5 Co1 O1 90.86(6) . .
O3 Co1 Co1 82.80(6) 2_463 3_444
O4 Co1 Co1 77.29(6) 4_536 3_444
O2 Co1 Co1 88.95(5) 3_444 3_444
O5 Co1 Co1 161.97(4) . 3_444
O1 Co1 Co1 72.47(5) . 3_444
C1 O1 Co1 133.25(14) . .
C1 O2 Co1 121.20(15) . 3_444
C17 O3 Co1 123.52(16) . 2_443
C17 O4 Co1 130.12(15) . 4_535
C21 O5 Co1 130.97(15) . .
C21 O6 H6 109.0 . .
O2 C1 O1 123.96(19) . .
O2 C1 C2 117.6(2) . .
O1 C1 C2 118.4(2) . .
C3 C2 C5 118.68(19) . .
C3 C2 C1 121.7(2) . .
C5 C2 C1 119.6(2) . .
C2 C3 C4 121.2(2) . .
C2 C3 H3A 119.4 . .
C4 C3 H3A 119.4 . .
C7 C4 C3 120.3(2) . .
C7 C4 H4A 119.8 . .
C3 C4 H4A 119.8 . .
C6 C5 C2 120.0(2) . .
C6 C5 H5A 120.0 . .
C2 C5 H5A 120.0 . .
C5 C6 C7 121.4(2) . .
C5 C6 H6A 119.3 . .
C7 C6 H6A 119.3 . .
C4 C7 C6 118.43(19) . .
C4 C7 C8 123.19(19) . .
C6 C7 C8 118.36(19) . .
C11 C8 C7 110.29(16) . .
C11 C8 C10 106.33(17) . .
C7 C8 C10 112.72(18) . .
C11 C8 C9 113.10(19) . .
C7 C8 C9 106.40(17) . .
C10 C8 C9 108.10(19) . .
F1 C9 F3 106.81(18) . .
F1 C9 F2 107.2(2) . .
F3 C9 F2 106.5(2) . .
F1 C9 C8 113.5(2) . .
F3 C9 C8 111.3(2) . .
F2 C9 C8 111.18(18) . .
F5 C10 F4 106.9(2) . .
F5 C10 F6 106.65(18) . .
F4 C10 F6 106.5(2) . .
F5 C10 C8 113.5(2) . .
F4 C10 C8 111.81(18) . .
F6 C10 C8 111.2(2) . .
C12 C11 C14 118.72(19) . .
C12 C11 C8 123.51(18) . .
C14 C11 C8 117.71(19) . .
C13 C12 C11 120.1(2) . .
C13 C12 H12A 120.0 . .
C11 C12 H12A 120.0 . .
C16 C13 C12 121.0(2) . .
C16 C13 H13A 119.5 . .
C12 C13 H13A 119.5 . .
C15 C14 C11 121.0(2) . .
C15 C14 H14A 119.5 . .
C11 C14 H14A 119.5 . .
C14 C15 C16 119.9(2) . .
C14 C15 H15A 120.1 . .
C16 C15 H15A 120.1 . .
C13 C16 C15 119.33(19) . .
C13 C16 C17 120.1(2) . .
C15 C16 C17 120.4(2) . .
O4 C17 O3 125.7(2) . .
O4 C17 C16 116.7(2) . .
O3 C17 C16 117.7(2) . .
O5 C21 O6 122.5(2) . .
O5 C21 C22 122.79(19) . .
O6 C21 C22 114.69(18) . .
C23 C22 C25 119.0(2) . .
C23 C22 C21 119.87(19) . .
C25 C22 C21 121.1(2) . .
C24 C23 C22 120.6(2) . .
C24 C23 H23A 119.7 . .
C22 C23 H23A 119.7 . .
C23 C24 C27 120.6(2) . .
C23 C24 H24A 119.7 . .
C27 C24 H24A 119.7 . .
C26 C25 C22 120.2(2) . .
C26 C25 H25A 119.9 . .
C22 C25 H25A 119.9 . .
C25 C26 C27 121.08(19) . .
C25 C26 H26A 119.5 . .
C27 C26 H26A 119.5 . .
C26 C27 C24 118.4(2) . .
C26 C27 C28 117.84(18) . .
C24 C27 C28 123.7(2) . .
C29 C28 C29 108.9(3) . 2_554
C29 C28 C27 106.26(15) . .
C29 C28 C27 112.58(13) 2_554 .
C29 C28 C27 112.58(13) . 2_554
C29 C28 C27 106.26(15) 2_554 2_554
C27 C28 C27 110.3(3) . 2_554
F9 C29 F8 106.3(3) . .
F9 C29 F7 107.4(2) . .
F8 C29 F7 107.1(2) . .
F9 C29 C28 111.7(2) . .
F8 C29 C28 111.2(2) . .
F7 C29 C28 112.8(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Co1 O3 1.9752(17) 2_463
Co1 O4 1.9913(16) 4_536
Co1 O2 2.0044(15) 3_444
Co1 O5 2.0488(15) .
Co1 O1 2.1809(15) .
Co1 Co1 2.9150(7) 3_444
F1 C9 1.329(3) .
F2 C9 1.338(3) .
F3 C9 1.338(3) .
F4 C10 1.333(3) .
F5 C10 1.332(3) .
F6 C10 1.339(3) .
F7 C29 1.338(3) .
F8 C29 1.338(3) .
F9 C29 1.328(4) .
O1 C1 1.269(3) .
O2 C1 1.250(3) .
O2 Co1 2.0044(15) 3_444
O3 C17 1.259(3) .
O3 Co1 1.9752(17) 2_443
O4 C17 1.255(3) .
O4 Co1 1.9913(16) 4_535
O5 C21 1.222(2) .
O6 C21 1.300(3) .
O6 H6 0.8200 .
C1 C2 1.498(3) .
C2 C3 1.381(3) .
C2 C5 1.389(3) .
C3 C4 1.387(3) .
C3 H3A 0.9300 .
C4 C7 1.381(3) .
C4 H4A 0.9300 .
C5 C6 1.381(3) .
C5 H5A 0.9300 .
C6 C7 1.389(3) .
C6 H6A 0.9300 .
C7 C8 1.543(3) .
C8 C11 1.543(3) .
C8 C10 1.547(3) .
C8 C9 1.548(3) .
C11 C12 1.389(3) .
C11 C14 1.395(3) .
C12 C13 1.384(3) .
C12 H12A 0.9300 .
C13 C16 1.382(3) .
C13 H13A 0.9300 .
C14 C15 1.382(3) .
C14 H14A 0.9300 .
C15 C16 1.388(3) .
C15 H15A 0.9300 .
C16 C17 1.502(3) .
C21 C22 1.475(3) .
C22 C23 1.385(3) .
C22 C25 1.390(3) .
C23 C24 1.381(3) .
C23 H23A 0.9300 .
C24 C27 1.393(3) .
C24 H24A 0.9300 .
C25 C26 1.380(3) .
C25 H25A 0.9300 .
C26 C27 1.386(3) .
C26 H26A 0.9300 .
C27 C28 1.546(3) .
C28 C29 1.546(3) .
C28 C29 1.546(3) 2_554
C28 C27 1.546(3) 2_554
