Lattice-imposed geometry in metal‒organic frameworks: lacunary Zn4O clusters in MOF-5 serve as tripodal chelating ligands for Ni2+
Brozek, Carl K.; Dincă, Mircea; Chemical Science 3 (2012) 2110–; doi:10.1039/c2sc20306e

data_1515146
_publ_section_title
;
 Lattice-imposed geometry in metal--organic frameworks: lacunary Zn4O
 clusters in MOF-5 serve as tripodal chelating ligands for Ni2+
;
_journal_issue                   6
_journal_name_full               'Chemical Science'
_journal_page_first              2110
_journal_paper_doi               10.1039/c2sc20306e
_journal_volume                  3
_journal_year                    2012
_chemical_formula_sum            'C6 H3 N4 Ni0.1 O3.25 Zn'
_chemical_formula_weight         247.91
_chemical_name_systematic
;
?
;
_space_group_IT_number           225
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  '-F 4 2 3'
_symmetry_space_group_name_H-M   'F 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            32
_cell_length_a                   25.8380(16)
_cell_length_b                   25.8380(16)
_cell_length_c                   25.8380(16)
_cell_measurement_reflns_used    80165
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.82
_cell_measurement_theta_min      1.37
_cell_volume                     17249.5(19)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_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         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0104
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            80165
_diffrn_reflns_theta_full        26.82
_diffrn_reflns_theta_max         26.82
_diffrn_reflns_theta_min         1.37
_exptl_absorpt_coefficient_mu    1.113
_exptl_absorpt_correction_T_max  0.7925
_exptl_absorpt_correction_T_min  0.7925
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.764
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3930.2
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.047
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.177
_refine_ls_extinction_coef       0.00006(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.571
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     35
_refine_ls_number_reflns         991
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.571
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0905
_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^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2759
_refine_ls_wR_factor_ref         0.3424
_reflns_number_gt                780
_reflns_number_total             991
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2sc20306e.txt
_cod_data_source_block           a
_cod_original_sg_symbol_H-M      f_m_-3_m
_cod_original_formula_sum        'C6 H3 N4 Ni0.10 O3.25 Zn'
_cod_database_code               1515146