Expanded Sodalite-Type Metal-Organic Frameworks: Increased Stability and H2 Adsorption through Ligand-Directed Catenation
Mircea Dincǎ; Anne Dailly; Charlene Tsay; Jeffrey R. Long; Inorganic Chemistry 47 (2008) 11–13; doi:10.1021/ic701917w

data_4304414
_publ_section_title
;
Expanded Sodalite-Type Metal-Organic Frameworks: Increased Stability
and H2 Adsorption through Ligand-Directed Catenation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11
_journal_page_last               13
_journal_paper_doi               10.1021/ic701917w
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety         'C384 H252 Cl6 Cu27 N240 O30'
_chemical_formula_sum            'C384 H252 Cl6 Cu27 N240 O30'
_chemical_formula_weight         10636.54
_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            1
_cell_length_a                   28.526(9)
_cell_length_b                   28.526(9)
_cell_length_c                   28.526(9)
_cell_measurement_reflns_used    840
_cell_measurement_temperature    79(2)
_cell_measurement_theta_max      28.778
_cell_measurement_theta_min      6.682
_cell_volume                     23213(13)
_computing_cell_refinement       'Bruker SAINT v7.07b'
_computing_data_collection       'Bruker SMART v5.054d'
_computing_data_reduction        'Bruker SAINT v7.07b'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      79(2)
_diffrn_measured_fraction_theta_full 0.982
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w/2\q-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  0.2973
_diffrn_reflns_av_sigmaI/netI    0.0786
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            29512
_diffrn_reflns_theta_full        19.13
_diffrn_reflns_theta_max         19.13
_diffrn_reflns_theta_min         3.35
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.664
_exptl_absorpt_correction_T_max  0.9069
_exptl_absorpt_correction_T_min  0.9069
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    0.761
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5361
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.870
_refine_diff_density_min         -0.486
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   3.646
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     72
_refine_ls_number_reflns         955
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      3.646
_refine_ls_R_factor_all          0.2154
_refine_ls_R_factor_gt           0.1529
_refine_ls_shift/su_max          0.017
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3438
_refine_ls_wR_factor_ref         0.3529
_reflns_number_gt                566
_reflns_number_total             955
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701917w-file005.cif
_cod_data_source_block           md71a
_cod_original_cell_volume        23212(13)
_cod_database_code               4304414