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_7101839
_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_formula_moiety         'C20 H22 O14 Zn2, H2 O, H2 O'
_chemical_formula_sum            'C20 H26 O16 Zn2'
_chemical_formula_weight         326.57
_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                68.56(3)
_cell_angle_beta                 79.47(3)
_cell_angle_gamma                86.62(3)
_cell_formula_units_Z            1
_cell_length_a                   7.6916(15)
_cell_length_b                   8.5113(17)
_cell_length_c                   9.827(2)
_cell_measurement_reflns_used    1727
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.361
_cell_measurement_theta_min      7.623
_cell_volume                     588.7(2)
_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      100(2)
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       'fine slice \w'
_diffrn_radiation_monochromator  silicon(111)
_diffrn_radiation_source         'SRS station 16.2smx'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.84600
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_av_sigmaI/netI    0.0673
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4270
_diffrn_reflns_theta_full        32.87
_diffrn_reflns_theta_max         32.87
_diffrn_reflns_theta_min         3.81
_exptl_absorpt_coefficient_mu    2.121
_exptl_absorpt_correction_T_max  0.8833
_exptl_absorpt_correction_T_min  0.8833
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.842
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             334
_exptl_crystal_size_max          0.06
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.081
_refine_diff_density_min         -1.163
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     172
_refine_ls_number_reflns         2358
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0497
_refine_ls_R_factor_gt           0.0460
_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/[\s^2^(Fo^2^)+(0.0632P)^2^+1.1991P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1241
_refine_ls_wR_factor_ref         0.1268
_reflns_number_gt                2152
_reflns_number_total             2358
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b618796j.txt
_cod_data_source_block           dl102m
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7101839