Reversible Repositioning of Zinc Atoms within Single Crystals of a Zinc Polycarboxylate with an Open-Framework Structure
Kenneth Hanson; Nathalie Calin; Daniel Bugaris; Michael Scancella; Slavi C. Sevov; Journal of the American Chemical Society 126 (2004) 10502–10503; doi:10.1021/ja0474190

data_4112913
_publ_section_title
;
 Reversible Repositioning of Zinc Atoms within Single Crystals of a Zinc
 Polycarboxylate with an Open-Framework Structure
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10502
_journal_page_last               10503
_journal_paper_doi               10.1021/ja0474190
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C8 H4 O11.08 Zn3.02'
_chemical_formula_weight         474.86
_chemical_name_systematic
; 
{[Zn3(O)0.75[C4H4O(COO)4](OH)0.5(H2O)0.83} x [Zn(OH)2(H2O)4]0.02
;
_space_group_IT_number           205
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-P 2ac 2ab 3'
_symmetry_space_group_name_H-M   'P a -3'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            24
_cell_length_a                   20.4820(10)
_cell_length_b                   20.4820(10)
_cell_length_c                   20.4820(10)
_cell_measurement_temperature    293(2)
_cell_volume                     8592.5(7)
_computing_cell_refinement       CAD4_(Enraf-Nonius,_1977
_computing_data_collection       CAD4_(Enraf-Nonius,_1977
_computing_data_reduction        SDS_Package_(Enraf-Nonius,_1985
_computing_molecular_graphics    'SHELXTL (Siemens, 1994)'
_computing_publication_material  'SHELXTL (Siemens, 1994)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full .821
_diffrn_measured_fraction_theta_max .821
_diffrn_measurement_device_type  Enraf_Nonius_CAD4
_diffrn_measurement_method       omega-2theta
_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  0.0496
_diffrn_reflns_av_sigmaI/netI    0.1256
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            2218
_diffrn_reflns_theta_full        24.93
_diffrn_reflns_theta_max         24.93
_diffrn_reflns_theta_min         2.22
_exptl_absorpt_coefficient_mu    5.070
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.202
_exptl_crystal_description       cuboctahedron
_exptl_crystal_F_000             5550
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.14
_refine_diff_density_max         1.029
_refine_diff_density_min         -.588
_refine_diff_density_rms         .135
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     219
_refine_ls_number_reflns         2069
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.1633
_refine_ls_R_factor_gt           0.0710
_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/[\s^2^(Fo^2^)+(0.0836P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1840
_reflns_number_gt                1072
_reflns_number_total             2069
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0474190si20040503_090234_7.cif
_cod_data_source_block           compound_2_heated_at_170_C/vacuum
_cod_database_code               4112913