#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/71/2017126.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_2017126
loop_
_publ_author_name
'Zhou, Yan'
'Zhao, Wen-Na'
'Han, Lei'
_publ_section_title
;
 A novel (3,4,10)-connected three-dimensional hydrogen-bonded
 supramolecular network containing a cyclic water hexamer
;
_journal_coeditor_code           EG3011
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o287
_journal_page_last               o289
_journal_paper_doi               10.1107/S0108270109010658
_journal_volume                  65
_journal_year                    2009
_chemical_formula_iupac          'C19 H10 F6 O8, 6H2 O1'
_chemical_formula_moiety         'C19 H10 F6 O8, 6(H2 O1)'
_chemical_formula_sum            'C19 H22 F6 O14'
_chemical_formula_weight         588.37
_chemical_name_systematic
;
4,4'-(1,1,1,3,3,3-hexafluoroisopropylidene)diphthalic acid hexahydrate
;
_space_group_IT_number           60
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2n 2ab'
_symmetry_space_group_name_H-M   'P b c n'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   6.9425(14)
_cell_length_b                   12.366(3)
_cell_length_c                   29.220(6)
_cell_measurement_reflns_used    22570
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      3.25
_cell_volume                     2508.6(9)
_computing_cell_refinement       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC, 2004)'
_computing_molecular_graphics    'SHELXTL'(Sheldrick, 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0670
_diffrn_reflns_av_sigmaI/netI    0.0370
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       37
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            22570
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.25
_diffrn_standards_decay_%        0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.159
_exptl_absorpt_correction_T_max  0.986
_exptl_absorpt_correction_T_min  0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.558
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.200
_refine_diff_density_min         -0.157
_refine_ls_extinction_coef       0.0063(8)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     178
_refine_ls_number_reflns         2852
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.022
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0514
_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)+(0.0394P)²+1.3747P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1089
_reflns_number_gt                2030
_reflns_number_total             2852
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            eg3011.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2508.5(9)
_cod_database_code               2017126
_cod_database_fobs_code          2017126
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y+1/2, z+1/2'
'x+1/2, -y+1/2, -z'
'-x, y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z-1/2'
'-x-1/2, y-1/2, z'
'x, -y, z-1/2'
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_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
F F1 0.2076(2) 0.52973(11) 0.23850(5) 0.0637(5) Uani d . 1 . .
F F2 0.32395(18) 0.39289(13) 0.27426(4) 0.0575(4) Uani d . 1 . .
F F3 0.1190(2) 0.49568(12) 0.30730(4) 0.0633(5) Uani d . 1 . .
O O1 0.3582(2) 0.02704(14) 0.10885(5) 0.0548(5) Uani d . 1 . .
O O2 0.1164(2) 0.08433(12) 0.06539(5) 0.0462(4) Uani d . 1 . .
H H2B 0.1557 0.0374 0.0479 0.069 Uiso calc R 1 . .
O O3 0.4520(3) 0.25157(15) 0.07696(5) 0.0632(5) Uani d . 1 . .
O O4 0.5445(2) 0.36972(13) 0.12927(5) 0.0533(5) Uani d . 1 . .
H H4B 0.6269 0.3838 0.1101 0.080 Uiso calc R 1 . .
O O5 1.0118(2) 0.28172(13) 0.01698(5) 0.0504(4) Uani d . 1 . .
H H1 0.9807 0.2689 -0.0096 0.076 Uiso d R 1 . .
H H2 1.0313 0.2246 0.0305 0.076 Uiso d R 1 . .
O O6 0.8192(2) 0.42691(13) 0.07227(5) 0.0505(4) Uani d . 1 . .
H H3 0.9150 0.4553 0.0836 0.076 Uiso d R 1 . .
H H4 0.8693 0.3771 0.0580 0.076 Uiso d R 1 . .
O O7 1.2915(3) 0.44327(13) 0.00541(5) 0.0540(5) Uani d . 1 . .
H H5 1.2081 0.3974 0.0099 0.081 Uiso d R 1 . .
H H6 1.2514 0.4791 -0.0162 0.081 Uiso d R 1 . .
C C1 0.2269(3) 0.08807(16) 0.10163(6) 0.0336(5) Uani d . 1 . .
C C2 0.1645(3) 0.17074(15) 0.13612(6) 0.0304(4) Uani d . 1 . .
C C3 0.0027(3) 0.14948(16) 0.16214(7) 0.0381(5) Uani d . 1 . .
H H3A -0.0733 0.0897 0.1553 0.046 Uiso calc R 1 . .
C C4 -0.0475(3) 0.21627(16) 0.19823(7) 0.0354(5) Uani d . 1 . .
H H4A -0.1569 0.2008 0.2154 0.043 Uiso calc R 1 . .
C C5 0.0633(3) 0.30591(15) 0.20908(6) 0.0267(4) Uani d . 1 . .
C C6 0.2207(3) 0.33007(15) 0.18159(6) 0.0289(4) Uani d . 1 . .
H H6A 0.2932 0.3917 0.1876 0.035 Uiso calc R 1 . .
C C7 0.2716(3) 0.26332(15) 0.14520(6) 0.0291(4) Uani d . 1 . .
C C8 0.4323(3) 0.29321(17) 0.11384(6) 0.0349(5) Uani d . 1 . .
C C9 0.0000 0.3763(2) 0.2500 0.0276(6) Uani d S 1 . .
C C10 0.1639(3) 0.44915(18) 0.26746(7) 0.0431(6) Uani d . 1 . .
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'
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
_geom_angle_publ_flag
C1 O2 H2B . . 109.5 ?
C8 O4 H4B . . 109.5 ?
H1 O5 H2 . . 109.5 ?
H3 O6 H4 . . 100.5 ?
H5 O7 H6 . . 104.8 ?
O1 C1 O2 . . 124.38(19) ?
O1 C1 C2 . . 121.95(18) ?
O2 C1 C2 . . 113.47(17) ?
C3 C2 C7 . . 119.11(17) ?
C3 C2 C1 . . 118.38(18) ?
C7 C2 C1 . . 122.32(17) ?
C2 C3 C4 . . 120.70(18) ?
C2 C3 H3A . . 119.7 ?
C4 C3 H3A . . 119.7 ?
C3 C4 C5 . . 120.77(18) ?
C3 C4 H4A . . 119.6 ?
C5 C4 H4A . . 119.6 ?
C4 C5 C6 . . 118.48(17) ?
C4 C5 C9 . . 118.04(16) ?
C6 C5 C9 . . 123.43(16) ?
C5 C6 C7 . . 120.93(17) ?
C5 C6 H6A . . 119.5 ?
C7 C6 H6A . . 119.5 ?
C2 C7 C6 . . 119.88(17) ?
C2 C7 C8 . . 119.15(16) ?
C6 C7 C8 . . 120.85(17) ?
O3 C8 O4 . . 123.50(19) ?
O3 C8 C7 . . 122.02(19) ?
O4 C8 C7 . . 114.45(16) ?
C10 C9 C10 . 4 108.3(2) ?
C10 C9 C5 . . 112.12(11) ?
C10 C9 C5 4 . 106.50(11) ?
C10 C9 C5 . 4 106.50(11) ?
C10 C9 C5 4 4 112.12(11) ?
C5 C9 C5 . 4 111.3(2) ?
F2 C10 F3 . . 106.93(19) ?
F2 C10 F1 . . 107.12(18) ?
F3 C10 F1 . . 106.41(18) ?
F2 C10 C9 . . 111.25(18) ?
F3 C10 C9 . . 111.63(16) ?
F1 C10 C9 . . 113.13(18) ?
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
F1 C10 . 1.342(3) ?
F2 C10 . 1.326(3) ?
F3 C10 . 1.335(2) ?
O1 C1 . 1.202(2) ?
O2 C1 . 1.309(2) ?
O2 H2B . 0.8200 ?
O3 C8 . 1.202(2) ?
O4 C8 . 1.306(2) ?
O4 H4B . 0.8200 ?
O5 H1 . 0.8210 ?
O5 H2 . 0.8211 ?
O6 H3 . 0.8211 ?
O6 H4 . 0.8211 ?
O7 H5 . 0.8210 ?
O7 H6 . 0.8209 ?
C1 C2 . 1.500(3) ?
C2 C3 . 1.381(3) ?
C2 C7 . 1.391(3) ?
C3 C4 . 1.384(3) ?
C3 H3A . 0.9300 ?
C4 C5 . 1.386(3) ?
C4 H4A . 0.9300 ?
C5 C6 . 1.388(3) ?
C5 C9 . 1.543(2) ?
C6 C7 . 1.392(3) ?
C6 H6A . 0.9300 ?
C7 C8 . 1.490(3) ?
C9 C10 . 1.538(3) ?
C9 C10 4 1.538(3) ?
C9 C5 4 1.543(2) ?
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
O2 H2B O7 7_755 0.82 1.74 2.554(2) 171.0
O4 H4B O6 . 0.82 1.81 2.629(2) 173.2
O5 H1 O3 3 0.82 1.99 2.806(2) 169.6
O5 H2 O2 1_655 0.82 2.10 2.913(2) 173.0
O6 H3 O1 7_765 0.82 1.95 2.773(2) 177.9
O6 H4 O5 . 0.82 1.95 2.760(2) 168.7
O7 H5 O5 . 0.82 1.99 2.806(2) 176.3
O7 H6 O6 5_765 0.82 2.07 2.884(2) 173.9
