Quest for Zeolite-like Metal-Organic Frameworks: On Pyrimidinecarboxylate Bis-Chelating Bridging Ligands
Dorina F. Sava; Victor Ch. Kravtsov; Farid Nouar; Lukasz Wojtas; Jarrod F. Eubank; Mohamed Eddaoudi; Journal of the American Chemical Society 130 (2008) 3768–3770; doi:10.1021/ja710616j

data_4107590
_publ_section_title
;
 Quest for Zeolite-like Metal-Organic Frameworks: On Pyrimidinecarboxylate
 Bis-Chelating Bridging Ligands
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              3768
_journal_page_last               3770
_journal_paper_doi               10.1021/ja710616j
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C1.5 H0.5 In0.125 K0.16 N0.58 Na0.045 O1.36'
_chemical_formula_weight         70.05
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           229
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-I 4 2 3'
_symmetry_space_group_name_H-M   'I m -3 m'
_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            96
_cell_length_a                   18.761(4)
_cell_length_b                   18.761(4)
_cell_length_c                   18.761(4)
_cell_measurement_temperature    298(2)
_cell_volume                     6603(2)
_computing_cell_refinement       'SAINT (Bruker, 2002)'
_computing_data_collection       'SMART (Bruker, 2002)'
_computing_data_reduction        'SAINT (Bruker, 2002)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'SMART 1K CCD'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0675
_diffrn_reflns_av_sigmaI/netI    0.0405
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10664
_diffrn_reflns_theta_full        20.75
_diffrn_reflns_theta_max         20.75
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    1.381
_exptl_absorpt_correction_T_max  0.8196
_exptl_absorpt_correction_T_min  0.8196
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            pale-yellow
_exptl_crystal_density_diffrn    1.691
_exptl_crystal_description       polyhedra
_exptl_crystal_F_000             3274
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.594
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.173
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     60
_refine_ls_number_reflns         373
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.173
_refine_ls_R_factor_all          0.0462
_refine_ls_R_factor_gt           0.0436
_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^)+(0.0704P)^2^+54.4993P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1252
_refine_ls_wR_factor_ref         0.1277
_reflns_number_gt                353
_reflns_number_total             373
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja710616j-file004.cif
_cod_data_source_block           me170
_cod_original_formula_sum
'C1.50 H0.50 In0.125 K0.16 N0.58 Na0.045 O1.36'
_cod_database_code               4107590