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_7211615
_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            'C50 H60 Ag2.5 Cl2.5 N10 O15 Si2.5'
_chemical_formula_weight         1469.60
_chemical_name_systematic
;
?
;
_space_group_IT_number           52
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2bc'
_symmetry_space_group_name_H-M   'P n n 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            8
_cell_length_a                   24.328(5)
_cell_length_b                   31.067(6)
_cell_length_c                   16.658(4)
_cell_measurement_reflns_used    3503
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      15.71
_cell_measurement_theta_min      2.17
_cell_volume                     12590(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0930
_diffrn_reflns_av_sigmaI/netI    0.0785
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            40172
_diffrn_reflns_theta_full        20.86
_diffrn_reflns_theta_max         20.86
_diffrn_reflns_theta_min         1.31
_exptl_absorpt_coefficient_mu    0.995
_exptl_absorpt_correction_T_max  0.9070
_exptl_absorpt_correction_T_min  0.8257
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.551
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             5960
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_platon_squeeze_details
;
;
_refine_diff_density_max         0.767
_refine_diff_density_min         -0.416
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     704
_refine_ls_number_reflns         6620
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1376
_refine_ls_R_factor_gt           0.0768
_refine_ls_shift/su_max          0.067
_refine_ls_shift/su_mean         0.003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1371P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2095
_refine_ls_wR_factor_ref         0.2443
_reflns_number_gt                3291
_reflns_number_total             6620
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b910988a.txt
_cod_data_source_block           ag
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_cell_volume        12590(4)
_cod_original_sg_symbol_H-M      Pnna
_cod_original_formula_sum        'C50 H60 Ag2.50 Cl2.50 N10 O15 Si2.50'
_cod_database_code               7211615