Porous Zirconium Metal-Organic Framework Constructed from 2D \ρightarrow 3D Interpenetration Based on a 3,6-Connected kgd Net.
Wang, Rongming; Wang, Zhiying; Xu, Yuwen; Dai, Fangna; Zhang, Liangliang; Sun, Daofeng; Inorganic chemistry 53 (2014) 7086–7088; doi:10.1021/ic5012764

data_4340365
_publ_section_title
;
 Porous Zirconium Metal-Organic Framework Constructed from 2D \\rightarrow
 3D Interpenetration Based on a 3,6-Connected kgd Net.
;
_journal_issue                   14
_journal_name_full               'Inorganic chemistry'
_journal_page_first              7086
_journal_page_last               7088
_journal_paper_doi               10.1021/ic5012764
_journal_volume                  53
_journal_year                    2014
_chemical_formula_sum            'C27 H15 O17 Zr3'
_chemical_formula_weight         885.05
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           141
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_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            16
_cell_length_a                   34.4985(14)
_cell_length_b                   34.4985(14)
_cell_length_c                   20.3429(6)
_cell_measurement_temperature    293(2)
_cell_volume                     24211.0(16)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0957
_diffrn_reflns_av_sigmaI/netI    0.0835
_diffrn_reflns_limit_h_max       38
_diffrn_reflns_limit_h_min       -41
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -41
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            36281
_diffrn_reflns_theta_full        25.02
_diffrn_reflns_theta_max         25.02
_diffrn_reflns_theta_min         3.06
_exptl_absorpt_coefficient_mu    0.547
_exptl_crystal_density_diffrn    0.971
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             6928
_refine_diff_density_max         2.554
_refine_diff_density_min         -0.653
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     215
_refine_ls_number_reflns         5541
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.1232
_refine_ls_R_factor_gt           0.0674
_refine_ls_shift/su_max          0.029
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0885P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1874
_refine_ls_wR_factor_ref         0.2042
_reflns_number_gt                3133
_reflns_number_total             5541
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5012764_si_001.cif
_cod_data_source_block           p-sr
_cod_depositor_comments          'Adding full bibliography for 4340365.cif.'
_cod_database_code               4340365