#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:51:47 +0100 (jue 24 de mar de 2016) $
#$Revision: 179543 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/12/4501253.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_4501253
loop_
_publ_author_name
'Seidel, Christiane'
'Ahlers, Ruth'
'Ruschewitz, Uwe'
_publ_section_title
;
 Coordination Polymers with Tetrafluoroterephthalate as Bridging Ligand
;
_journal_issue                   11
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              5053
_journal_paper_doi               10.1021/cg200974h
_journal_volume                  11
_journal_year                    2011
_chemical_formula_moiety         'C8 H8 F4 O8 Zn'
_chemical_formula_sum            'C8 H8 F4 O8 Zn'
_chemical_formula_weight         373.51
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                73.02(2)
_cell_angle_beta                 88.35(2)
_cell_angle_gamma                76.35(2)
_cell_formula_units_Z            1
_cell_length_a                   5.1941(10)
_cell_length_b                   6.4197(13)
_cell_length_c                   9.3841(18)
_cell_measurement_reflns_used    1290
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      56.3
_cell_measurement_theta_min      3.8
_cell_volume                     290.54(11)
_computing_molecular_graphics    'DIAMOND Brandenburg, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_diffrn_measurement_device_type  'Stoe IPDS I'
_diffrn_measurement_method       'φ 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  0.0686
_diffrn_reflns_av_sigmaI/netI    0.0621
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3489
_diffrn_reflns_theta_full        28.06
_diffrn_reflns_theta_max         28.06
_diffrn_reflns_theta_min         3.42
_diffrn_standards_decay_%        none
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.211
_exptl_absorpt_correction_T_max  0.7638
_exptl_absorpt_correction_T_min  0.6325
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details
; 
(X-RED; Stoe & Cie, 2001; the crystal shape was optimized by 
X-SHAPE; Stoe & Cie, 1999) 
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.135
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             186
_exptl_crystal_size_max          0.62
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.770
_refine_diff_density_min         -0.630
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       0.052(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     114
_refine_ls_number_reflns         1290
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.049
_refine_ls_R_factor_all          0.0428
_refine_ls_R_factor_gt           0.0339
_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)+(0.0346P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0783
_reflns_number_gt                1096
_reflns_number_total             1290
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg200974h_si_004.cif
_cod_data_source_block           cs226
_cod_original_cell_volume        290.55(10)
_cod_database_code               4501253
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Zn1 Zn 0.0000 0.0000 0.0000 0.0181(2) Uani 1 2 d S
F3 F 0.4537(4) 0.7167(3) -0.2892(2) 0.0306(5) Uani 1 1 d .
F4 F 0.7466(4) 0.8351(3) -0.5209(2) 0.0330(5) Uani 1 1 d .
O1A O 0.2262(4) 0.1593(3) -0.1727(2) 0.0218(5) Uani 1 1 d .
O1B O 0.0220(5) 0.5189(3) -0.2058(3) 0.0337(6) Uani 1 1 d .
O2 O 0.2729(5) -0.3005(3) 0.0138(3) 0.0253(5) Uani 1 1 d D
O3 O -0.2268(5) -0.0415(4) -0.1662(3) 0.0329(6) Uani 1 1 d D
C1 C 0.1841(6) 0.3653(5) -0.2404(3) 0.0199(6) Uani 1 1 d .
C2 C 0.3476(6) 0.4340(4) -0.3745(3) 0.0192(6) Uani 1 1 d .
C3 C 0.4709(6) 0.6077(5) -0.3930(3) 0.0211(6) Uani 1 1 d .
C4 C 0.6231(6) 0.6713(4) -0.5136(3) 0.0204(6) Uani 1 1 d .
H2A H 0.296(12) -0.314(10) -0.073(5) 0.082(18) Uiso 1 1 d D
H2B H 0.184(8) -0.392(7) 0.075(5) 0.045(11) Uiso 1 1 d D
H3A H -0.164(10) -0.132(8) -0.225(5) 0.072(15) Uiso 1 1 d D
H3B H -0.391(8) -0.011(7) -0.169(5) 0.043(12) Uiso 1 1 d D
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0195(3) 0.0145(3) 0.0205(3) -0.00548(19) 0.0056(2) -0.00486(18)
F3 0.0456(13) 0.0317(9) 0.0248(9) -0.0178(8) 0.0134(9) -0.0185(9)
F4 0.0475(13) 0.0313(9) 0.0318(11) -0.0145(8) 0.0156(10) -0.0271(9)
O1A 0.0253(12) 0.0170(9) 0.0217(11) -0.0034(8) 0.0108(10) -0.0066(8)
O1B 0.0375(14) 0.0201(10) 0.0397(14) -0.0078(10) 0.0218(12) -0.0031(9)
O2 0.0256(12) 0.0197(10) 0.0277(12) -0.0064(9) 0.0102(10) -0.0015(8)
O3 0.0265(14) 0.0386(13) 0.0408(14) -0.0248(11) -0.0026(12) -0.0045(11)
C1 0.0235(16) 0.0204(13) 0.0182(13) -0.0071(11) 0.0048(13) -0.0081(11)
C2 0.0222(15) 0.0177(12) 0.0169(13) -0.0049(11) 0.0063(12) -0.0042(11)
C3 0.0279(16) 0.0194(13) 0.0180(14) -0.0090(11) 0.0040(13) -0.0053(11)
C4 0.0270(16) 0.0160(12) 0.0208(14) -0.0046(11) 0.0051(13) -0.0116(11)
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'
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'
Zn Zn 0.2839 1.4301 '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'
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
O2 Zn1 O2 180.0 . 2
O2 Zn1 O3 91.44(9) . .
O2 Zn1 O3 88.56(9) 2 .
O2 Zn1 O3 88.56(9) . 2
O2 Zn1 O3 91.44(9) 2 2
O3 Zn1 O3 180.00(9) . 2
O2 Zn1 O1A 92.33(8) . 2
O2 Zn1 O1A 87.67(8) 2 2
O3 Zn1 O1A 92.24(10) . 2
O3 Zn1 O1A 87.76(10) 2 2
O2 Zn1 O1A 87.67(8) . .
O2 Zn1 O1A 92.33(8) 2 .
O3 Zn1 O1A 87.76(10) . .
O3 Zn1 O1A 92.24(10) 2 .
O1A Zn1 O1A 180.0 2 .
C1 O1A Zn1 126.98(18) . .
Zn1 O2 H2A 109(4) . .
Zn1 O2 H2B 98(3) . .
H2A O2 H2B 117(5) . .
Zn1 O3 H3A 125(3) . .
Zn1 O3 H3B 123(3) . .
H3A O3 H3B 110(4) . .
O1B C1 O1A 126.0(3) . .
O1B C1 C2 117.0(3) . .
O1A C1 C2 117.0(2) . .
C3 C2 C4 116.7(3) . 2_664
C3 C2 C1 121.3(2) . .
C4 C2 C1 121.9(3) 2_664 .
F3 C3 C2 120.3(2) . .
F3 C3 C4 117.5(3) . .
C2 C3 C4 122.2(2) . .
F4 C4 C3 118.9(2) . .
F4 C4 C2 120.1(3) . 2_664
C3 C4 C2 121.0(3) . 2_664
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 2.079(2) .
Zn1 O2 2.079(2) 2
Zn1 O3 2.095(2) .
Zn1 O3 2.095(2) 2
Zn1 O1A 2.1312(19) 2
Zn1 O1A 2.1312(19) .
F3 C3 1.345(3) .
F4 C4 1.340(3) .
O1A C1 1.258(4) .
O1B C1 1.251(3) .
O2 H2A 0.85(4) .
O2 H2B 0.90(4) .
O3 H3A 0.916(19) .
O3 H3B 0.83(4) .
C1 C2 1.514(4) .
C2 C3 1.379(4) .
C2 C4 1.392(4) 2_664
C3 C4 1.379(4) .
C4 C2 1.392(4) 2_664
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O2 H2A F3 0.85(4) 2.14(4) 2.948(3) 160(5) 1_545
O2 H2A O1B 0.85(4) 2.51(5) 3.090(4) 126(5) 1_545
O3 H3A O1B 0.916(19) 2.18(4) 2.939(3) 140(5) 1_545
O3 H3B F3 0.83(4) 2.62(4) 2.978(3) 108(3) 1_445
O3 H3B O1A 0.83(4) 2.02(4) 2.823(3) 161(4) 1_455
O3 H3B F3 0.83(4) 2.62(4) 2.978(3) 108(3) 1_445
