A 3D porous metal‒organic framework constructed of 1D zigzag and helical chains exhibiting selective anion exchange
Wang, Dengxu; He, Haiyan; Chen, Xiaohui; Feng, Shengyu; Niu, Yuzhong; Sun, Daofeng; CrystEngComm 12 (2010) 1041–; doi:10.1039/b910988a

data_7211616
_publ_section_title
;
 A 3D porous metal--organic framework constructed of 1D zigzag and helical
 chains exhibiting selective anion exchange
;
_journal_issue                   4
_journal_name_full               CrystEngComm
_journal_page_first              1041
_journal_paper_doi               10.1039/b910988a
_journal_volume                  12
_journal_year                    2010
_chemical_formula_sum            'C20 H21.52 N4 O1.52 Si'
_chemical_formula_weight         371.97
_chemical_name_systematic
;
?
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                   5.772(2)
_cell_length_b                   19.128(7)
_cell_length_c                   17.295(6)
_cell_measurement_reflns_used    3503
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      15.71
_cell_measurement_theta_min      2.17
_cell_volume                     1909.5(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.984
_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  0.0764
_diffrn_reflns_av_sigmaI/netI    0.0657
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10565
_diffrn_reflns_theta_full        27.65
_diffrn_reflns_theta_max         27.65
_diffrn_reflns_theta_min         3.69
_exptl_absorpt_coefficient_mu    0.142
_exptl_absorpt_correction_T_max  0.9929
_exptl_absorpt_correction_T_min  0.9790
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.282
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.571
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.055
_refine_ls_extinction_coef       0.001(2)
_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   1.018
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     127
_refine_ls_number_reflns         2263
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.1319
_refine_ls_R_factor_gt           0.0694
_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^)+(0.1138P)^2^+0.3779P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1862
_refine_ls_wR_factor_ref         0.2222
_reflns_number_gt                1236
_reflns_number_total             2263
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910988a.txt
_cod_data_source_block           d:\bips\bips
_cod_original_sg_symbol_H-M      Pnma
_cod_database_code               7211616