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#$Date: 2019-11-28 16:06:00 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244082 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/81/7238147.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_7238147
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            'C17 H10 Cu F6 O5'
_chemical_formula_weight         471.79
_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                 118.50(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.710(3)
_cell_length_b                   6.9800(14)
_cell_length_c                   23.624(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1841.8(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.969
_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  0.1333
_diffrn_reflns_av_sigmaI/netI    0.1443
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            15560
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.08
_exptl_absorpt_coefficient_mu    1.271
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.7330
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.701
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             940
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.728
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     276
_refine_ls_number_reflns         4093
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0981
_refine_ls_R_factor_gt           0.0704
_refine_ls_shift/su_max          0.083
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1264
_refine_ls_wR_factor_ref         0.1410
_reflns_number_gt                3000
_reflns_number_total             4093
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b921532h.txt
_cod_data_source_block           1
_cod_original_cell_volume        1841.8(8)
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7238147
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
Cu1 Cu 0.43216(3) 0.15176(6) -0.018740(19) 0.01780(15) Uani 1 1 d .
F1 F -0.0719(2) -0.5864(3) -0.31852(12) 0.0348(6) Uani 1 1 d .
F2 F 0.0553(2) -0.8097(3) -0.30261(12) 0.0360(6) Uani 1 1 d .
F3 F -0.09131(19) -0.7620(3) -0.39726(11) 0.0330(5) Uani 1 1 d .
F4 F -0.0693(2) -0.4860(3) -0.46709(10) 0.0349(6) Uani 1 1 d .
F5 F -0.10162(19) -0.3139(3) -0.40214(11) 0.0335(6) Uani 1 1 d .
F6 F 0.0462(2) -0.2485(3) -0.41889(12) 0.0367(6) Uani 1 1 d .
O1 O 0.3384(2) 0.0126(4) -0.09995(13) 0.0327(7) Uani 1 1 d .
O1W O 0.3352(2) 0.4170(4) -0.04116(15) 0.0335(7) Uani 1 1 d D
O2 O 0.4515(3) -0.2502(4) -0.06685(13) 0.0352(7) Uani 1 1 d .
O3 O 0.3457(2) -1.0249(4) -0.47972(15) 0.0340(7) Uani 1 1 d .
O4 O 0.4588(3) -0.7603(4) -0.44947(16) 0.0369(7) Uani 1 1 d .
C1 C 0.3653(3) -0.1545(5) -0.10819(18) 0.0240(8) Uani 1 1 d .
C2 C 0.2883(3) -0.2491(5) -0.17191(16) 0.0215(7) Uani 1 1 d .
C3 C 0.1866(3) -0.1580(5) -0.21825(18) 0.0278(8) Uani 1 1 d .
H3A H 0.1656 -0.0381 -0.2096 0.038(12) Uiso 1 1 d R
C4 C 0.1158(3) -0.2441(5) -0.27744(18) 0.0269(8) Uani 1 1 d .
H4A H 0.0477 -0.1816 -0.3080 0.040(13) Uiso 1 1 d R
C5 C 0.3168(3) -0.4302(6) -0.18519(18) 0.0260(8) Uani 1 1 d .
H5A H 0.3833 -0.4945 -0.1540 0.037(12) Uiso 1 1 d R
C6 C 0.2469(3) -0.5162(5) -0.24447(18) 0.0267(8) Uani 1 1 d .
H6A H 0.2676 -0.6365 -0.2530 0.034(12) Uiso 1 1 d R
C7 C 0.1458(3) -0.4230(5) -0.29153(17) 0.0193(7) Uani 1 1 d .
C8 C 0.0695(3) -0.5279(5) -0.35612(16) 0.0186(7) Uani 1 1 d .
C9 C -0.0105(3) -0.6727(5) -0.34370(18) 0.0251(8) Uani 1 1 d .
C10 C -0.0144(3) -0.3943(5) -0.41101(18) 0.0247(8) Uani 1 1 d .
C11 C 0.1499(3) -0.6263(5) -0.37995(17) 0.0195(7) Uani 1 1 d .
C12 C 0.1296(3) -0.8100(5) -0.4064(2) 0.0266(8) Uani 1 1 d .
H12A H 0.0665 -0.8824 -0.4083 0.049(14) Uiso 1 1 d R
C13 C 0.2019(4) -0.8859(6) -0.4297(2) 0.0292(9) Uani 1 1 d .
H13A H 0.1865 -1.0081 -0.4476 0.067(17) Uiso 1 1 d R
C14 C 0.2462(3) -0.5230(5) -0.37718(19) 0.0266(8) Uani 1 1 d .
H14A H 0.2617 -0.4006 -0.3594 0.060(16) Uiso 1 1 d R
C15 C 0.3190(3) -0.5980(6) -0.40013(19) 0.0277(8) Uani 1 1 d .
H15A H 0.3827 -0.5261 -0.3977 0.031(11) Uiso 1 1 d R
C16 C 0.2981(3) -0.7801(5) -0.42673(17) 0.0218(7) Uani 1 1 d .
C17 C 0.3725(3) -0.8617(5) -0.45433(18) 0.0235(8) Uani 1 1 d .
H1WA H 0.378(3) 0.516(3) -0.0300(18) 0.028 Uiso 1 1 d D
H1WB H 0.301(3) 0.411(5) -0.0188(16) 0.028 Uiso 1 1 d 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'
Cu Cu 0.3201 1.2651 '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 Cu1 O4 169.10(11) 4_546 2_664
O3 Cu1 O1 91.20(13) 4_546 .
O4 Cu1 O1 89.50(13) 2_664 .
O3 Cu1 O2 89.41(13) 4_546 3_655
O4 Cu1 O2 87.84(14) 2_664 3_655
O1 Cu1 O2 168.89(11) . 3_655
O3 Cu1 O1W 96.98(11) 4_546 .
O4 Cu1 O1W 93.60(11) 2_664 .
O1 Cu1 O1W 100.15(11) . .
O2 Cu1 O1W 90.78(11) 3_655 .
O3 Cu1 Cu1 84.33(8) 4_546 3_655
O4 Cu1 Cu1 84.88(9) 2_664 3_655
O1 Cu1 Cu1 85.68(8) . 3_655
O2 Cu1 Cu1 83.35(8) 3_655 3_655
O1W Cu1 Cu1 173.98(8) . 3_655
C1 O1 Cu1 121.8(2) . .
Cu1 O1W H1WA 115(3) . .
Cu1 O1W H1WB 102(3) . .
H1WA O1W H1WB 107.6(16) . .
C1 O2 Cu1 124.1(3) . 3_655
C17 O3 Cu1 123.4(2) . 4_545
C17 O4 Cu1 122.0(2) . 2_644
O1 C1 O2 125.0(4) . .
O1 C1 C2 117.9(3) . .
O2 C1 C2 117.0(3) . .
C3 C2 C5 118.9(3) . .
C3 C2 C1 120.4(3) . .
C5 C2 C1 120.7(3) . .
C2 C3 C4 120.6(4) . .
C2 C3 H3A 119.8 . .
C4 C3 H3A 119.6 . .
C3 C4 C7 120.6(3) . .
C3 C4 H4A 119.7 . .
C7 C4 H4A 119.6 . .
C6 C5 C2 120.7(3) . .
C6 C5 H5A 119.6 . .
C2 C5 H5A 119.7 . .
C5 C6 C7 120.4(3) . .
C5 C6 H6A 119.9 . .
C7 C6 H6A 119.8 . .
C4 C7 C6 118.7(3) . .
C4 C7 C8 123.1(3) . .
C6 C7 C8 118.1(3) . .
C10 C8 C11 106.0(3) . .
C10 C8 C7 113.6(3) . .
C11 C8 C7 110.9(3) . .
C10 C8 C9 107.5(3) . .
C11 C8 C9 112.7(3) . .
C7 C8 C9 106.2(3) . .
F1 C9 F2 107.3(3) . .
F1 C9 F3 106.4(3) . .
F2 C9 F3 106.6(3) . .
F1 C9 C8 111.4(3) . .
F2 C9 C8 111.3(3) . .
F3 C9 C8 113.5(3) . .
F4 C10 F6 106.8(3) . .
F4 C10 F5 106.1(3) . .
F6 C10 F5 106.0(3) . .
F4 C10 C8 111.8(3) . .
F6 C10 C8 111.3(3) . .
F5 C10 C8 114.4(3) . .
C14 C11 C12 117.9(3) . .
C14 C11 C8 118.2(3) . .
C12 C11 C8 123.9(3) . .
C13 C12 C11 120.9(3) . .
C13 C12 H12A 119.5 . .
C11 C12 H12A 119.5 . .
C12 C13 C16 120.5(3) . .
C12 C13 H13A 119.8 . .
C16 C13 H13A 119.7 . .
C15 C14 C11 121.6(3) . .
C15 C14 H14A 119.2 . .
C11 C14 H14A 119.2 . .
C14 C15 C16 120.4(3) . .
C14 C15 H15A 119.8 . .
C16 C15 H15A 119.8 . .
C15 C16 C13 118.8(3) . .
C15 C16 C17 121.5(3) . .
C13 C16 C17 119.7(3) . .
O3 C17 O4 125.3(3) . .
O3 C17 C16 118.0(3) . .
O4 C17 C16 116.7(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 O3 1.952(3) 4_546
Cu1 O4 1.964(3) 2_664
Cu1 O1 1.965(3) .
Cu1 O2 1.973(3) 3_655
Cu1 O1W 2.146(3) .
Cu1 Cu1 2.6056(9) 3_655
F1 C9 1.330(4) .
F2 C9 1.335(4) .
F3 C9 1.343(4) .
F4 C10 1.330(4) .
F5 C10 1.345(4) .
F6 C10 1.342(4) .
O1 C1 1.256(4) .
O1W H1WA 0.842(10) .
O1W H1WB 0.835(10) .
O2 C1 1.257(5) .
O2 Cu1 1.973(3) 3_655
O3 C17 1.256(4) .
O3 Cu1 1.952(3) 4_545
O4 C17 1.263(4) .
O4 Cu1 1.964(3) 2_644
C1 C2 1.501(5) .
C2 C3 1.387(5) .
C2 C5 1.391(5) .
C3 C4 1.387(5) .
C3 H3A 0.9301 .
C4 C7 1.392(5) .
C4 H4A 0.9300 .
C5 C6 1.387(5) .
C5 H5A 0.9300 .
C6 C7 1.395(5) .
C6 H6A 0.9302 .
C7 C8 1.547(5) .
C8 C10 1.539(5) .
C8 C11 1.544(4) .
C8 C9 1.557(5) .
C11 C14 1.394(5) .
C11 C12 1.396(5) .
C12 C13 1.384(5) .
C12 H12A 0.9303 .
C13 C16 1.400(5) .
C13 H13A 0.9299 .
C14 C15 1.380(5) .
C14 H14A 0.9299 .
C15 C16 1.386(5) .
C15 H15A 0.9301 .
C16 C17 1.495(5) .
