#------------------------------------------------------------------------------
#$Date: 2016-02-21 02:03:34 +0200 (Sun, 21 Feb 2016) $
#$Revision: 176798 $
#$URL: svn://www.crystallography.net/cod/cif/2/23/88/2238820.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2238820
loop_
_publ_author_name
'Ko, Nakeun'
'Kim, Jaheon'
_publ_section_title
;
 Poly[bis(ethanol)(μ₄-2,3,5,6-tetrafluorobenzene-1,4-dicarboxylato)cadmium]
;
_journal_coeditor_code           XU5740
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m577
_journal_page_last               m578
_journal_paper_doi               10.1107/S1600536813026287
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Cd (C8 F4 O4) (C2 H6 O1)2]'
_chemical_formula_moiety         'C12 H12 Cd F4 O6'
_chemical_formula_sum            'C12 H12 Cd F4 O6'
_chemical_formula_weight         440.61
_chemical_name_systematic
;
Poly[bis(ethanol)(μ₄-2,3,5,6-tetrafluorobenzene-1,4-dicarboxylato)cadmium]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                108.0910(10)
_cell_angle_beta                 100.6370(10)
_cell_angle_gamma                102.2750(10)
_cell_formula_units_Z            1
_cell_length_a                   4.8367(3)
_cell_length_b                   9.0903(6)
_cell_length_c                   9.4078(6)
_cell_measurement_reflns_used    2269
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      28.209
_cell_measurement_theta_min      2.365
_cell_volume                     369.95(4)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXTL (Sheldrick, 2008)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_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  0.0139
_diffrn_reflns_av_sigmaI/netI    0.0239
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            2308
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.085
_diffrn_reflns_theta_min         2.365
_exptl_absorpt_coefficient_mu    1.548
_exptl_absorpt_correction_T_max  0.913
_exptl_absorpt_correction_T_min  0.613
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2001)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.978
_exptl_crystal_description       plate
_exptl_crystal_F_000             216
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.397
_refine_diff_density_min         -0.543
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.107
_refine_ls_goodness_of_fit_ref   1.102
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     131
_refine_ls_number_reflns         1576
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.107
_refine_ls_R_factor_all          0.0206
_refine_ls_R_factor_gt           0.0204
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0317P)²+0.1686P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0542
_refine_ls_wR_factor_ref         0.0543
_reflns_number_gt                1569
_reflns_number_total             1576
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            xu5740.cif
_cod_data_source_block           I
_cod_database_code               2238820
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd Cd1 1.0000 0.5000 1.0000 0.02063(9) Uani d 1 2 A .
F F1 0.1389(4) 0.24768(17) 1.27515(16) 0.0358(3) Uani d 1 1 . .
F F2 0.2660(3) 0.01945(17) 0.77434(17) 0.0349(3) Uani d 1 1 . .
O O1 0.6687(3) 0.28942(19) 1.0084(2) 0.0271(3) Uani d 1 1 . .
O O2 0.3899(3) 0.43185(17) 1.12102(18) 0.0227(3) Uani d 1 1 . .
C C1 0.4446(4) 0.3017(2) 1.0543(2) 0.0205(4) Uani d 1 1 . .
C C2 0.2191(4) 0.1450(2) 1.0267(2) 0.0194(4) Uani d 1 1 . .
C C3 0.0738(5) 0.1268(3) 1.1375(2) 0.0226(4) Uani d 1 1 . .
C C4 0.1397(5) 0.0137(3) 0.8888(3) 0.0219(4) Uani d 1 1 . .
O O3 1.0823(4) 0.3384(2) 0.7802(2) 0.0327(4) Uani d 1 1 . .
H H3OA 1.249(5) 0.393(5) 0.781(5) 0.039 Uiso d 0.567(10) 1 . .
H H3OB 1.137(15) 0.267(5) 0.809(5) 0.039 Uiso d 0.433(10) 1 . .
C C5 0.8671(16) 0.2366(7) 0.6350(7) 0.055(2) Uani d 0.567(10) 1 A 1
H H5A 0.6914 0.1769 0.6553 0.065 Uiso calc 0.567(10) 1 A 1
H H5B 0.9502 0.1568 0.5726 0.065 Uiso calc 0.567(10) 1 A 1
C C6 0.783(2) 0.3392(10) 0.5484(8) 0.094(4) Uani d 0.567(10) 1 A 1
H H6A 0.6335 0.2711 0.4509 0.141 Uiso calc 0.567(10) 1 A 1
H H6B 0.9566 0.3951 0.5257 0.141 Uiso calc 0.567(10) 1 A 1
H H6C 0.7039 0.4190 0.6115 0.141 Uiso calc 0.567(10) 1 A 1
C C5A 0.9372(18) 0.3012(15) 0.6188(7) 0.064(3) Uani d 0.433(10) 1 A 2
H H5AA 0.9215 0.4015 0.6017 0.076 Uiso calc 0.433(10) 1 A 2
H H5AB 1.0524 0.2508 0.5514 0.076 Uiso calc 0.433(10) 1 A 2
C C6A 0.6405(16) 0.1883(14) 0.5801(9) 0.077(4) Uani d 0.433(10) 1 A 2
H H6AA 0.5410 0.1599 0.4705 0.116 Uiso calc 0.433(10) 1 A 2
H H6AB 0.5261 0.2403 0.6452 0.116 Uiso calc 0.433(10) 1 A 2
H H6AC 0.6579 0.0902 0.5990 0.116 Uiso calc 0.433(10) 1 A 2
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
O1 Cd1 O1 2_767 . 180.0
O1 Cd1 O3 2_767 2_767 91.52(7)
O1 Cd1 O3 . 2_767 88.48(6)
O1 Cd1 O3 2_767 . 88.48(6)
O1 Cd1 O3 . . 91.52(7)
O3 Cd1 O3 2_767 . 180.0
O1 Cd1 O2 2_767 1_655 87.93(6)
O1 Cd1 O2 . 1_655 92.07(6)
O3 Cd1 O2 2_767 1_655 97.63(6)
O3 Cd1 O2 . 1_655 82.37(6)
O1 Cd1 O2 2_767 2_667 92.07(5)
O1 Cd1 O2 . 2_667 87.93(6)
O3 Cd1 O2 2_767 2_667 82.37(6)
O3 Cd1 O2 . 2_667 97.63(6)
O2 Cd1 O2 1_655 2_667 180.0
C1 O1 Cd1 . . 123.39(14)
C1 O2 Cd1 . 1_455 120.48(13)
O1 C1 O2 . . 126.19(19)
O1 C1 C2 . . 116.46(19)
O2 C1 C2 . . 117.36(18)
C4 C2 C3 . . 116.23(19)
C4 C2 C1 . . 122.13(19)
C3 C2 C1 . . 121.62(19)
F1 C3 C4 . 2_557 117.7(2)
F1 C3 C2 . . 120.24(19)
C4 C3 C2 2_557 . 122.0(2)
F2 C4 C3 . 2_557 117.5(2)
F2 C4 C2 . . 120.81(19)
C3 C4 C2 2_557 . 121.7(2)
C5 O3 Cd1 . . 127.3(4)
C5A O3 Cd1 . . 129.2(6)
C5 O3 H3OA . . 120(3)
C5A O3 H3OA . . 97(3)
Cd1 O3 H3OA . . 103(3)
C5 O3 H3OB . . 100(4)
C5A O3 H3OB . . 120(3)
Cd1 O3 H3OB . . 103(3)
H3OA O3 H3OB . . 98(6)
O3 C5 C6 . . 109.1(5)
O3 C5 H5A . . 109.9
C6 C5 H5A . . 109.9
O3 C5 H5B . . 109.9
C6 C5 H5B . . 109.9
H5A C5 H5B . . 108.3
C5 C6 H6A . . 109.5
C5 C6 H6B . . 109.5
H6A C6 H6B . . 109.5
C5 C6 H6C . . 109.5
H6A C6 H6C . . 109.5
H6B C6 H6C . . 109.5
C6A C5A O3 . . 108.5(5)
C6A C5A H5AA . . 110.0
O3 C5A H5AA . . 110.0
C6A C5A H5AB . . 110.0
O3 C5A H5AB . . 110.0
H5AA C5A H5AB . . 108.4
C5A C6A H6AA . . 109.5
C5A C6A H6AB . . 109.5
H6AA C6A H6AB . . 109.5
C5A C6A H6AC . . 109.5
H6AA C6A H6AC . . 109.5
H6AB C6A H6AC . . 109.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cd1 O1 2_767 2.2526(15) ?
Cd1 O1 . 2.2526(15) y
Cd1 O2 1_655 2.3194(15) y
Cd1 O2 2_667 2.3194(15) ?
Cd1 O3 2_767 2.2929(18) ?
Cd1 O3 . 2.2929(18) y
F1 C3 . 1.343(3) ?
F2 C4 . 1.342(2) ?
O1 C1 . 1.252(3) ?
O2 C1 . 1.264(3) ?
O2 Cd1 1_455 2.3194(15) ?
C1 C2 . 1.513(3) ?
C2 C4 . 1.384(3) ?
C2 C3 . 1.391(3) ?
C3 C4 2_557 1.382(3) ?
C4 C3 2_557 1.382(3) ?
O3 C5 . 1.444(4) ?
O3 C5A . 1.449(5) ?
O3 H3OA . 0.850(5) ?
O3 H3OB . 0.849(5) ?
C5 C6 . 1.487(5) ?
C5 H5A . 0.9900 ?
C5 H5B . 0.9900 ?
C6 H6A . 0.9800 ?
C6 H6B . 0.9800 ?
C6 H6C . 0.9800 ?
C5A C6A . 1.481(5) ?
C5A H5AA . 0.9900 ?
C5A H5AB . 0.9900 ?
C6A H6AA . 0.9800 ?
C6A H6AB . 0.9800 ?
C6A H6AC . 0.9800 ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_site_symmetry_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
O3 H3OA O2 2_767 0.850(5) 1.94(2) 2.719(2) 152(4)
O3 H3OB F2 1_655 0.849(5) 2.402(18) 3.196(2) 156(4)
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_site_symmetry_1
_geom_torsion_site_symmetry_4
_geom_torsion
Cd1 O1 C1 O2 . . -10.2(3)
Cd1 O1 C1 C2 . . 169.78(13)
Cd1 O2 C1 O1 1_455 . 113.9(2)
Cd1 O2 C1 C2 1_455 . -66.1(2)
O1 C1 C2 C4 . . -41.9(3)
O2 C1 C2 C4 . . 138.0(2)
O1 C1 C2 C3 . . 139.9(2)
O2 C1 C2 C3 . . -40.1(3)
C4 C2 C3 F1 . . 179.42(19)
C1 C2 C3 F1 . . -2.3(3)
C4 C2 C3 C4 . 2_557 -0.6(3)
C1 C2 C3 C4 . 2_557 177.71(19)
C3 C2 C4 F2 . . 179.70(19)
C1 C2 C4 F2 . . 1.4(3)
C3 C2 C4 C3 . 2_557 0.6(3)
C1 C2 C4 C3 . 2_557 -177.70(19)
C5A O3 C5 C6 . . -28.4(13)
Cd1 O3 C5 C6 . . 76.5(7)
C5 O3 C5A C6A . . 23.6(10)
Cd1 O3 C5A C6A . . -73.7(11)
