Metal−Organic Frameworks from Zinc Sulfite Clusters, Chains, and Sheets: 4-Connected, (3,4)-Connected 3-D Frameworks and 2-D Arrays of Catenane-Like Interlocking Rings
Nguyen, Dan-Tam; Chew, Emily; Zhang, Qichun; Choi, Alice; Bu, Xianhui; Inorganic Chemistry 45 (2006) 10722–10727; doi:10.1021/ic061677b

data_4333194
_publ_section_title
;
 Metal&#x2212;Organic Frameworks from Zinc Sulfite Clusters, Chains, and
 Sheets:&#x00A0; 4-Connected, (3,4)-Connected 3-D Frameworks and 2-D
 Arrays of Catenane-Like Interlocking Rings
;
_journal_issue                   26
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              10722
_journal_page_last               10727
_journal_paper_doi               10.1021/ic061677b
_journal_volume                  45
_journal_year                    2006
_chemical_formula_sum            'C26 H28 N4 O6 S2 Zn2'
_chemical_formula_weight         687.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_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                 100.865(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   16.0317(11)
_cell_length_b                   17.4460(13)
_cell_length_c                   21.6212(16)
_cell_measurement_temperature    273(2)
_cell_volume                     5938.8(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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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  0.1155
_diffrn_reflns_av_sigmaI/netI    0.1118
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15400
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    1.802
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2816
_refine_diff_density_max         0.645
_refine_diff_density_min         -0.575
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         3844
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.952
_refine_ls_R_factor_all          0.1450
_refine_ls_R_factor_gt           0.0772
_refine_ls_shift/su_max          0.009
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1157P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2022
_refine_ls_wR_factor_ref         0.2207
_reflns_number_gt                1845
_reflns_number_total             3844
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061677bsup3.cif
_cod_data_source_block           a
_cod_original_cell_volume        5938.8(7)
_cod_database_code               4333194