#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:46:48 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180448 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/17/7211755.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_7211755
loop_
_publ_author_name
'Gándara, Felipe'
'Medina, Manuela E.'
'Snejko, Natalia'
'Gutiérrez-Puebla, Enrique'
'Proserpio, Davide M.'
'Angeles Monge, M.'
_publ_section_title
;
 Ligand dependent topology changes in six zinc coordination polymers
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              711
_journal_paper_doi               10.1039/b914147b
_journal_volume                  12
_journal_year                    2010
_chemical_formula_moiety         'C17 H10 F6 O5 Zn'
_chemical_formula_sum            'C17 H10 F6 O5 Zn'
_chemical_formula_weight         473.62
_chemical_name_systematic
;
?
;
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_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                 118.131(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.941(2)
_cell_length_b                   6.9994(12)
_cell_length_c                   23.738(4)
_cell_measurement_reflns_used    4616
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.31
_cell_measurement_theta_min      2.91
_cell_volume                     1896.2(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_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  0.0861
_diffrn_reflns_av_sigmaI/netI    0.0802
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            14165
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    1.378
_exptl_absorpt_correction_T_max  0.9219
_exptl_absorpt_correction_T_min  0.8096
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.659
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             944
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.506
_refine_diff_density_min         -0.558
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.971
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         3840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.971
_refine_ls_R_factor_all          0.0722
_refine_ls_R_factor_gt           0.0408
_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)+(0.0495P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0909
_refine_ls_wR_factor_ref         0.0963
_reflns_number_gt                2662
_reflns_number_total             3840
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b914147b.txt
_cod_data_source_block           compound2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        1896.2(6)
_cod_original_sg_symbol_H-M      P2/c
_cod_database_code               7211755
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
O4 O 0.0420(2) 0.2458(4) 0.44846(12) 0.0399(6) Uani 1 1 d .
C17 C 0.1256(3) 0.1448(5) 0.45244(15) 0.0294(8) Uani 1 1 d .
C14 C 0.2011(3) 0.2253(5) 0.42604(15) 0.0270(8) Uani 1 1 d .
Zn1 Zn -0.07588(3) 0.82897(5) -0.020991(17) 0.02191(13) Uani 1 1 d .
C1 C 0.1355(3) 0.8456(5) 0.10936(16) 0.0288(8) Uani 1 1 d .
C2 C 0.2110(3) 0.7510(5) 0.17232(15) 0.0250(7) Uani 1 1 d .
C3 C 0.3111(3) 0.8401(5) 0.21783(16) 0.0339(8) Uani 1 1 d .
H3 H 0.3320 0.9591 0.2090 0.041 Uiso 1 1 calc R
C4 C 0.3806(3) 0.7550(5) 0.27628(16) 0.0315(8) Uani 1 1 d .
H4 H 0.4477 0.8172 0.3061 0.038 Uiso 1 1 calc R
C5 C 0.3513(3) 0.5783(5) 0.29090(14) 0.0237(7) Uani 1 1 d .
C6 C 0.2515(3) 0.4880(5) 0.24455(15) 0.0293(8) Uani 1 1 d .
H6 H 0.2313 0.3681 0.2531 0.035 Uiso 1 1 calc R
C7 C 0.1821(3) 0.5723(5) 0.18628(16) 0.0321(8) Uani 1 1 d .
H7 H 0.1156 0.5094 0.1562 0.039 Uiso 1 1 calc R
C8 C 0.4259(3) 0.4733(4) 0.35499(14) 0.0213(7) Uani 1 1 d .
C9 C 0.5086(3) 0.6081(5) 0.40915(15) 0.0289(8) Uani 1 1 d .
C10 C 0.5038(3) 0.3281(5) 0.34250(15) 0.0288(8) Uani 1 1 d .
C11 C 0.3465(3) 0.3769(4) 0.37935(14) 0.0219(7) Uani 1 1 d .
C12 C 0.2522(3) 0.4810(5) 0.37636(16) 0.0288(8) Uani 1 1 d .
H12 H 0.2372 0.6027 0.3585 0.035 Uiso 1 1 calc R
C13 C 0.1812(3) 0.4067(5) 0.39930(16) 0.0311(8) Uani 1 1 d .
H13 H 0.1189 0.4788 0.3969 0.037 Uiso 1 1 calc R
C15 C 0.2945(3) 0.1215(5) 0.42829(17) 0.0339(9) Uani 1 1 d .
H15 H 0.3088 -0.0011 0.4454 0.041 Uiso 1 1 calc R
C16 C 0.3663(3) 0.1963(5) 0.40569(16) 0.0313(8) Uani 1 1 d .
H16 H 0.4287 0.1243 0.4082 0.038 Uiso 1 1 calc R
F1 F 0.44946(19) 0.7527(3) 0.41686(10) 0.0418(5) Uani 1 1 d .
F2 F 0.56270(17) 0.5160(3) 0.46473(8) 0.0396(5) Uani 1 1 d .
F3 F 0.59353(16) 0.6856(3) 0.39926(9) 0.0366(5) Uani 1 1 d .
F4 F 0.58174(17) 0.2390(3) 0.39525(9) 0.0362(5) Uani 1 1 d .
F5 F 0.43845(18) 0.1932(3) 0.30176(10) 0.0401(5) Uani 1 1 d .
F6 F 0.56434(17) 0.4131(3) 0.31732(9) 0.0388(5) Uani 1 1 d .
O1 O -0.1710(2) 0.5888(4) -0.04118(14) 0.0549(8) Uani 1 1 d .
H02 H -0.1405 0.4581 -0.0317 0.066 Uiso 1 1 d R
H01 H -0.2582 0.5630 -0.0640 0.066 Uiso 1 1 d R
O2 O 0.0512(2) 0.7508(4) 0.06881(11) 0.0385(6) Uani 1 1 d .
O3 O 0.1614(2) 1.0114(3) 0.10119(11) 0.0392(6) Uani 1 1 d .
O5 O 0.1515(2) -0.0178(3) 0.47760(12) 0.0417(7) 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'
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'
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
C17 O4 Zn1 126.1(2) . 4_566
O5 C17 O4 124.9(3) . .
O5 C17 C14 117.4(3) . .
O4 C17 C14 117.7(3) . .
C13 C14 C15 117.8(3) . .
C13 C14 C17 121.2(3) . .
C15 C14 C17 121.0(3) . .
O1 Zn1 O3 103.65(11) . 3_575
O1 Zn1 O5 100.13(11) . 2_565
O3 Zn1 O5 90.27(11) 3_575 2_565
O1 Zn1 O4 100.23(11) . 4_565
O3 Zn1 O4 88.65(10) 3_575 4_565
O5 Zn1 O4 159.27(10) 2_565 4_565
O1 Zn1 O2 97.20(11) . .
O3 Zn1 O2 159.10(10) 3_575 .
O5 Zn1 O2 87.49(11) 2_565 .
O4 Zn1 O2 86.19(11) 4_565 .
O1 Zn1 Zn1 174.77(8) . 3_575
O3 Zn1 Zn1 81.49(7) 3_575 3_575
O5 Zn1 Zn1 78.68(7) 2_565 3_575
O4 Zn1 Zn1 80.69(8) 4_565 3_575
O2 Zn1 Zn1 77.70(7) . 3_575
O3 C1 O2 125.0(3) . .
O3 C1 C2 118.0(3) . .
O2 C1 C2 117.0(3) . .
C3 C2 C7 118.5(3) . .
C3 C2 C1 120.6(3) . .
C7 C2 C1 120.9(3) . .
C4 C3 C2 121.0(3) . .
C4 C3 H3 119.5 . .
C2 C3 H3 119.5 . .
C3 C4 C5 120.7(3) . .
C3 C4 H4 119.6 . .
C5 C4 H4 119.6 . .
C4 C5 C6 118.0(3) . .
C4 C5 C8 123.5(3) . .
C6 C5 C8 118.5(3) . .
C7 C6 C5 121.5(3) . .
C7 C6 H6 119.3 . .
C5 C6 H6 119.3 . .
C6 C7 C2 120.2(3) . .
C6 C7 H7 119.9 . .
C2 C7 H7 119.9 . .
C9 C8 C5 113.2(3) . .
C9 C8 C11 106.0(2) . .
C5 C8 C11 110.9(2) . .
C9 C8 C10 107.5(3) . .
C5 C8 C10 106.4(2) . .
C11 C8 C10 112.9(3) . .
F2 C9 F1 107.4(3) . .
F2 C9 F3 106.1(3) . .
F1 C9 F3 106.7(3) . .
F2 C9 C8 111.2(3) . .
F1 C9 C8 111.1(3) . .
F3 C9 C8 113.9(3) . .
F6 C10 F5 107.3(3) . .
F6 C10 F4 106.6(3) . .
F5 C10 F4 106.8(3) . .
F6 C10 C8 111.5(3) . .
F5 C10 C8 110.8(3) . .
F4 C10 C8 113.4(3) . .
C16 C11 C12 118.2(3) . .
C16 C11 C8 123.6(3) . .
C12 C11 C8 118.1(3) . .
C13 C12 C11 121.1(3) . .
C13 C12 H12 119.5 . .
C11 C12 H12 119.5 . .
C12 C13 C14 120.8(3) . .
C12 C13 H13 119.6 . .
C14 C13 H13 119.6 . .
C16 C15 C14 121.4(3) . .
C16 C15 H15 119.3 . .
C14 C15 H15 119.3 . .
C15 C16 C11 120.7(3) . .
C15 C16 H16 119.7 . .
C11 C16 H16 119.7 . .
Zn1 O1 H02 126.4 . .
Zn1 O1 H01 133.0 . .
H02 O1 H01 100.5 . .
C1 O2 Zn1 129.5(2) . .
C1 O3 Zn1 126.2(2) . 3_575
C17 O5 Zn1 129.5(2) . 2_545
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
O4 C17 1.258(4) .
O4 Zn1 2.043(2) 4_566
C17 O5 1.255(4) .
C17 C14 1.498(5) .
C14 C13 1.388(5) .
C14 C15 1.389(5) .
Zn1 O1 2.003(3) .
Zn1 O3 2.028(2) 3_575
Zn1 O5 2.030(2) 2_565
Zn1 O4 2.043(2) 4_565
Zn1 O2 2.060(2) .
Zn1 Zn1 2.9559(8) 3_575
C1 O3 1.248(4) .
C1 O2 1.252(4) .
C1 C2 1.500(4) .
C2 C3 1.384(5) .
C2 C7 1.390(5) .
C3 C4 1.383(5) .
C3 H3 0.9300 .
C4 C5 1.385(5) .
C4 H4 0.9300 .
C5 C6 1.392(4) .
C5 C8 1.550(4) .
C6 C7 1.377(5) .
C6 H6 0.9300 .
C7 H7 0.9300 .
C8 C9 1.547(4) .
C8 C11 1.550(4) .
C8 C10 1.555(4) .
C9 F2 1.333(4) .
C9 F1 1.333(4) .
C9 F3 1.341(4) .
C10 F6 1.329(4) .
C10 F5 1.331(4) .
C10 F4 1.336(4) .
C11 C16 1.380(4) .
C11 C12 1.394(4) .
C12 C13 1.373(4) .
C12 H12 0.9300 .
C13 H13 0.9300 .
C15 C16 1.377(5) .
C15 H15 0.9300 .
C16 H16 0.9300 .
O1 H02 0.9792 .
O1 H01 1.0122 .
O3 Zn1 2.028(2) 3_575
O5 Zn1 2.030(2) 2_545
