Systematic and Dramatic Tuning on Gas Sorption Performance in Heterometallic Metal-Organic Frameworks.
Zhai, Quan-Guo; Bu, Xianhui; Mao, Chengyu; Zhao, Xiang; Feng, Pingyun; Journal of the American Chemical Society 138 (2016) 2524–2527; doi:10.1021/jacs.5b13491

data_4130059
_publ_section_title
;
 Systematic and Dramatic Tuning on Gas Sorption Performance in
 Heterometallic Metal-Organic Frameworks.
;
_journal_issue                   8
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2524
_journal_page_last               2527
_journal_paper_doi               10.1021/jacs.5b13491
_journal_volume                  138
_journal_year                    2016
_chemical_formula_sum            'C24 H16 Mg2 N3 O16 V'
_chemical_formula_weight         701.96
_space_group_IT_number           218
_space_group_name_Hall           'P -4n 2 3'
_space_group_name_H-M_alt        'P -4 3 n'
_symmetry_cell_setting           cubic
_symmetry_space_group_name_H-M   'P -4 3 n'
_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            8
_cell_length_a                   21.9692(7)
_cell_length_b                   21.9692(7)
_cell_length_c                   21.9692(7)
_cell_measurement_temperature    296(2)
_cell_volume                     10603.3(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'BRUKER APEX II'
_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  0.0839
_diffrn_reflns_av_sigmaI/netI    0.0350
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            14879
_diffrn_reflns_theta_full        17.72
_diffrn_reflns_theta_max         17.72
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.256
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    0.879
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cubic
_exptl_crystal_F_000             2848
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.133
_refine_diff_density_min         -0.134
_refine_diff_density_rms         0.028
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.03(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     139
_refine_ls_number_reflns         1181
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0411
_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^)+(0.0615P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0989
_refine_ls_wR_factor_ref         0.1010
_reflns_number_gt                1086
_reflns_number_total             1181
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja5b13491_si_002.cif
_cod_data_source_block           CPM-200-V-Mg
_cod_original_sg_symbol_H-M      P-43n
_cod_database_code               4130059