Ligand flexibility and framework rearrangement in a new family of porous metal-organic frameworks.
Hawxwell, Samuel M; Espallargas, Guillermo Mínguez; Bradshaw, Darren; Rosseinsky, Matthew J; Prior, Timothy J; Florence, Alastair J; van de Streek, Jacco; Brammer, Lee; Chemical communications (Cambridge, England)  (2007) 1532–1534; doi:10.1039/b618796j

data_7101841
_publ_section_title
;
 Ligand flexibility and framework rearrangement in a new family of
 porous metal-organic frameworks.
;
_journal_issue                   15
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1532
_journal_page_last               1534
_journal_paper_doi               10.1039/b618796j
_journal_year                    2007
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C20 H20 O10 Zn2, 4O'
_chemical_formula_sum            'C20 H20 O14 Zn2'
_chemical_formula_weight         303.54
_chemical_name_systematic        ?
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.891(4)
_cell_angle_beta                 107.086(3)
_cell_angle_gamma                100.815(4)
_cell_formula_units_Z            1
_cell_length_a                   9.5471(7)
_cell_length_b                   7.8520(7)
_cell_length_c                   8.4756(6)
_cell_measurement_reflns_used    18
_cell_measurement_temperature    298
_cell_volume                     593.90(8)
_computing_cell_refinement       'TOPAS (Coelho, 2003)'
_computing_data_collection
'DIFFRAC plus XRD Commander (Kienle & Jacob, 2003)'
_computing_data_reduction        'DASH (David et al., 2001)'
_computing_molecular_graphics    'Mercury (Macrae et al., 2006)'
_computing_publication_material
'enCifer (Cambridge Crystallographic Data Centre, 2004)'
_computing_structure_refinement  'TOPAS (Coelho, 2003)'
_computing_structure_solution    'DASH (David et al., 2001)'
_diffrn_ambient_temperature      298
_diffrn_detector                 Bruker-Vantec
_diffrn_detector_type            'Solid state detector'
_diffrn_measurement_device_type  'Bruker AXS D8 Advance'
_diffrn_radiation_monochromator  'primary focussing, Ge 111'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a~1~'
_diffrn_radiation_wavelength     1.54056
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Cu
_diffrn_source_type              'Bruker-AXS D8'
_exptl_absorpt_coefficient_mu    3.139
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_F_000             304
_pd_char_colour                  white
_pd_instr_location
'Solid-State Research Group, University of Strathclyde, Glasgow, U.K.'
_pd_meas_2theta_range_inc        0.017
_pd_meas_2theta_range_max        65.0
_pd_meas_2theta_range_min        3.0
_pd_meas_number_of_points        3647
_pd_meas_scan_method             step
_pd_prep_temperature             298
_pd_proc_ls_background_function
;
Chebyshev polynomial
;
_pd_proc_ls_pref_orient_corr
;
A spherical harmonics-based preferred orientation correction
(J\"arvinen, 1993) was applied with Topas during the Rietveld refinement.
;
_pd_proc_ls_profile_function
;
Fundamental parameters with axial divergence correction.
;
_pd_proc_ls_prof_R_factor        0.0478
_pd_proc_ls_prof_wR_expected     0.0164
_pd_proc_ls_prof_wR_factor       0.0630
_pd_spec_mounting                '1.0 mm borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_pd_spec_size_axial              12
_pd_spec_size_equat              1.0
_pd_spec_size_thick              1.0
_refine_diff_density_max         0.2
_refine_diff_density_min         -0.2
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   3.853
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           sparse
_refine_ls_number_constraints    1
_refine_ls_number_parameters     95
_refine_ls_number_restraints     57
_refine_ls_R_I_factor            1.585
_refine_ls_shift/su_max          0.001
_refine_ls_weighting_details     1/\s(Y~obs~)^2^
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            b618796j.txt
_cod_data_source_block           sh541
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value ' none' changed to
'none' 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 
;
_cod_database_code               7101841