Guest-induced expanding and shrinking porous modulation based on interdigitated metal‒organic frameworks constructed by 4,4′-sulfonyldibenzoate and barium ions
Xiao, Dongrong; Chen, Haiyan; Sun, Dianzhen; He, Jianghong; Yan, Shiwei; Yang, Juan; Wang, Xin; Yuan, Ruo; Wang, Enbo; CrystEngComm 14 (2012) 2849–; doi:10.1039/c2ce06428f

data_7207577
_publ_section_title
;
 Guest-induced expanding and shrinking porous modulation based on
 interdigitated metal--organic frameworks constructed by
 4,4&#x2032;-sulfonyldibenzoate and barium ions
;
_journal_issue                   8
_journal_name_full               CrystEngComm
_journal_page_first              2849
_journal_paper_doi               10.1039/c2ce06428f
_journal_volume                  14
_journal_year                    2012
_chemical_formula_sum            'C17.5 H22 Ba N0 O11 S'
_chemical_formula_weight         577.75
_chemical_name_systematic
;
?
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                76.7420(10)
_cell_angle_beta                 86.6830(10)
_cell_angle_gamma                83.3060(10)
_cell_formula_units_Z            2
_cell_length_a                   6.3032(7)
_cell_length_b                   13.0543(14)
_cell_length_c                   13.9108(15)
_cell_measurement_reflns_used    9977
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.34
_cell_measurement_theta_min      2.44
_cell_volume                     1106.0(2)
_computing_cell_refinement       'SMART (Bruker, 2001)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_device_type  'Bruker APEX CCD area-detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0267
_diffrn_reflns_av_sigmaI/netI    0.0366
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            9977
_diffrn_reflns_theta_full        27.34
_diffrn_reflns_theta_max         27.34
_diffrn_reflns_theta_min         2.44
_exptl_absorpt_coefficient_mu    1.945
_exptl_absorpt_correction_T_max  0.5253
_exptl_absorpt_correction_T_min  0.4617
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Sheldrick, 1996)'
_exptl_crystal_colour            clourless
_exptl_crystal_density_diffrn    1.735
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             574
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.38
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.546
_refine_diff_density_rms         0.089
_refine_ls_extinction_coef       0.0212(12)
_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   0.994
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     327
_refine_ls_number_reflns         4933
_refine_ls_number_restraints     58
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.0246
_refine_ls_R_factor_gt           0.0233
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0540P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0703
_refine_ls_wR_factor_ref         0.0714
_reflns_number_gt                4721
_reflns_number_total             4933
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce06428f.txt
_cod_data_source_block           c25b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C17.50 H22 Ba N0 O11 S'
_cod_database_code               7207577