The First Nonlayered Metal Sulfonate Structure: a 1-D Ba2+ Network Incorporating Hydrophobic Channels
Joanne O. Yu; Adrien P. Côté; Gary D. Enright; George K. H. Shimizu; Inorganic Chemistry 40 (2001) 582–583; doi:10.1021/ic000733k

data_4319236
_publ_section_title
;
 The First Nonlayered Metal Sulfonate Structure: a 1-D Ba2+ Network
 Incorporating Hydrophobic Channels
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              582
_journal_page_last               583
_journal_paper_doi               10.1021/ic000733k
_journal_volume                  40
_journal_year                    2001
_chemical_formula_sum            'C32 H52 Ba2 N4 O18 S4'
_chemical_formula_weight         1183.70
_chemical_name_systematic        ?
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 97.8660(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.6932(5)
_cell_length_b                   21.4518(12)
_cell_length_c                   21.1781(12)
_cell_measurement_temperature    293(2)
_cell_volume                     4362.3(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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  0.0998
_diffrn_reflns_av_sigmaI/netI    0.0967
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            51550
_diffrn_reflns_theta_full        28.85
_diffrn_reflns_theta_max         28.85
_diffrn_reflns_theta_min         1.36
_exptl_absorpt_coefficient_mu    2.062
_exptl_crystal_density_diffrn    1.802
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2368
_refine_diff_density_max         1.777
_refine_diff_density_min         -1.520
_refine_diff_density_rms         0.180
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         11337
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.1106
_refine_ls_R_factor_gt           0.0541
_refine_ls_shift/su_max          0.155
_refine_ls_shift/su_mean         0.006
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0702P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1211
_refine_ls_wR_factor_ref         0.1393
_reflns_number_gt                6875
_reflns_number_total             11337
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic000733k.cif
_cod_data_source_block           ba2pyso3
_cod_database_code               4319236