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_4333193
_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            'C4 H10 N2 O3 S Zn'
_chemical_formula_weight         231.57
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_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            4
_cell_length_a                   7.32690(10)
_cell_length_b                   8.29220(10)
_cell_length_c                   12.1221(2)
_cell_measurement_temperature    273(2)
_cell_volume                     736.492(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      273(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  0.0533
_diffrn_reflns_av_sigmaI/netI    0.0289
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6462
_diffrn_reflns_theta_full        28.37
_diffrn_reflns_theta_max         28.37
_diffrn_reflns_theta_min         2.98
_exptl_absorpt_coefficient_mu    3.574
_exptl_crystal_density_diffrn    2.088
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             472
_refine_diff_density_max         0.882
_refine_diff_density_min         -0.826
_refine_diff_density_rms         0.117
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.524(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         1843
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0255
_refine_ls_R_factor_gt           0.0253
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0508P)^2^+0.1675P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0667
_refine_ls_wR_factor_ref         0.0667
_reflns_number_gt                1836
_reflns_number_total             1843
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic061677bsup2.cif
_cod_data_source_block           a
_cod_database_code               4333193