Interpenetrating Polyhedral MOF with a Primitive Cubic Network Based on Supermolecular Building Blocks Constructed of a Semirigid C3-Symmetric Carboxylate Ligand
Xiaoliang Zhao; Haiyan He; Tuoping Hu; Fangna Dai; Daofeng Sun; Inorganic Chemistry 48 (2009) 8057–8059; doi:10.1021/ic901004m

data_4303055
_publ_contact_author             'Daofeng Sun'
_publ_contact_author_email       sdf@sdu.edu.cn
_publ_section_title
;
Interpenetrating Polyhedral MOF with a Primitive Cubic Network Based on
Supermolecular Building Blocks Constructed of a Semirigid C3-Symmetric
Carboxylate Ligand
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8057
_journal_page_last               8059
_journal_paper_doi               10.1021/ic901004m
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C14 H20 N4 O5 Zn'
_chemical_formula_weight         389.71
_chemical_name_systematic
; 

 ? 

;
_space_group_IT_number           217
_symmetry_cell_setting           cubic
_symmetry_space_group_name_Hall  'I -4 2 3'
_symmetry_space_group_name_H-M   'I -4 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            12
_cell_length_a                   19.0203(12)
_cell_length_b                   19.0203(12)
_cell_length_c                   19.0203(12)
_cell_measurement_reflns_used    475
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      18.49
_cell_measurement_theta_min      3.71
_cell_volume                     6881.0(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0848
_diffrn_reflns_av_sigmaI/netI    0.0731
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            4640
_diffrn_reflns_theta_full        23.24
_diffrn_reflns_theta_max         23.24
_diffrn_reflns_theta_min         3.39
_exptl_absorpt_coefficient_mu    1.094
_exptl_absorpt_correction_T_max  0.8985
_exptl_absorpt_correction_T_min  0.8985
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.129
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2424
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.111
_refine_diff_density_min         -0.296
_refine_diff_density_rms         0.110
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.15(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     69
_refine_ls_number_reflns         944
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1131
_refine_ls_R_factor_gt           0.0842
_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^)+(0.1655P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2406
_refine_ls_wR_factor_ref         0.2605
_reflns_number_gt                597
_reflns_number_total             944
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic901004m_si_001_1.cif
_cod_data_source_block           1
_cod_database_code               4303055