A novel (3,4,10)-connected three-dimensional hydrogen-bonded supramolecular network containing a cyclic water hexamer
Zhou, Yan; Zhao, Wen-Na; Han, Lei; Acta Crystallographica Section C 65 (2009) o287–o289; doi:10.1107/S0108270109010658

data_2017126
_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'
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_atom_sites_solution_secondary   difmap
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_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)
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_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       \w
_diffrn_radiation_monochromator  graphite
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_diffrn_reflns_limit_l_min       -37
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_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.25
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_exptl_absorpt_correction_T_min  0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
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_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
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_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 2008)'
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0394P)^2^+1.3747P] where P=(Fo^2^+2Fc^2^)/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>2\s(I)
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_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