Anionic Gallium-Based Metal-Organic Framework and Its Sorption and Ion-Exchange Properties
Debasis Banerjee; Sun Jin Kim; Haohan Wu; Wenqian Xu; Lauren A. Borkowski; Jing Li; John B. Parise; Inorganic Chemistry 50 (2011) 208–212; doi:10.1021/ic101789u

data_4324115
_publ_contact_author_address
;Phone: (631) 632 8196, Fax: (631) 632 8240
255 ESS, Room 238, Stony Brook University, NY-11794-2100
;
_publ_contact_author_email       john.parise@stonybrook.edu
_publ_contact_author_fax         '(631) 632 8240'
_publ_contact_author_name        'Prof. John B. Parise'
_publ_contact_author_phone       '(631) 632 8196'
_publ_section_title
;
 Anionic Gallium-Based Metal-Organic Framework and Its Sorption and
 Ion-Exchange Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              208
_journal_page_last               212
_journal_paper_doi               10.1021/ic101789u
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C12 H4 Ga O8'
_chemical_formula_sum            'C12 H4 Ga O8'
_chemical_formula_weight         345.87
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           220
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4bd 2c 3'
_symmetry_space_group_name_H-M   'I -4 3 d'
_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            12
_cell_length_a                   19.9611(9)
_cell_length_b                   19.9611(9)
_cell_length_c                   19.9611(9)
_cell_measurement_temperature    100(2)
_cell_volume                     7953.4(6)
_computing_cell_refinement       'APEX II (Bruker, 2009)'
_computing_data_collection       'APEX II (Bruker, 2009)'
_computing_data_reduction        'APEX II (Bruker, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'APS 15ID-C'
_diffrn_radiation_type           synchrotron
_diffrn_radiation_wavelength     0.41328
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_sigmaI/netI    0.0164
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            40804
_diffrn_reflns_theta_full        15.97
_diffrn_reflns_theta_max         15.97
_diffrn_reflns_theta_min         1.45
_exptl_absorpt_coefficient_mu    0.223
_exptl_absorpt_correction_T_max  0.744
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, (Sheldrick, 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    0.867
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2052
_exptl_crystal_size_max          0.07
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.175
_refine_diff_density_min         -0.271
_refine_diff_density_rms         0.032
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     51
_refine_ls_number_reflns         1648
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0306
_refine_ls_R_factor_gt           0.0263
_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^)+(0.0302P)^2^+2.3669P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0598
_refine_ls_wR_factor_ref         0.0608
_reflns_number_gt                1538
_reflns_number_total             1648
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic101789u_si_002.cif
_cod_data_source_block           gafinal
_cod_database_code               4324115