The first example of a functional pillared metal sulfonate network
Côté, Adrien P.; Shimizu, George K. H.; Chemical Communications  (2001) 251–; doi:10.1039/b005923o

data_7111077
_publ_section_title
;
 The first example of a functional pillared metal sulfonate network
;
_journal_issue                   3
_journal_name_full               'Chemical Communications'
_journal_page_first              251
_journal_paper_doi               10.1039/b005923o
_journal_year                    2001
_chemical_formula_sum            'C6 H8 Ba O10 S2'
_chemical_formula_weight         441.58
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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                81.9232(15)
_cell_angle_beta                 89.3677(19)
_cell_angle_gamma                84.3131(15)
_cell_formula_units_Z            2
_cell_length_a                   7.3374(6)
_cell_length_b                   8.6976(7)
_cell_length_c                   9.2006(8)
_cell_measurement_temperature    193(2)
_cell_volume                     578.47(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_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  0.0151
_diffrn_reflns_av_sigmaI/netI    0.0403
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            2883
_diffrn_reflns_theta_full        26.38
_diffrn_reflns_theta_max         26.38
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    3.842
_exptl_absorpt_correction_T_max  0.8934
_exptl_absorpt_correction_T_min  0.4468
_exptl_crystal_density_diffrn    2.535
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             424
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.759
_refine_diff_density_min         -0.878
_refine_diff_density_rms         0.146
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.007
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     184
_refine_ls_number_reflns         2336
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.005
_refine_ls_R_factor_all          0.0312
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.030
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0408P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0665
_refine_ls_wR_factor_ref         0.0678
_reflns_number_gt                2131
_reflns_number_total             2336
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b005923osup1.cif
_cod_data_source_block           cal0032
_cod_database_code               7111077