An Adamantane-Based Coordination Framework with the First Observation of Discrete Metal Sulfonate Clusters
Dennis J. Hoffart; Adrien P. Côté; George K. H. Shimizu; Inorganic Chemistry 42 (2003) 8603–8605; doi:10.1021/ic0349398

data_4312812
_publ_section_title
;
 An Adamantane-Based Coordination Framework with the First Observation of
 Discrete Metal Sulfonate Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8603
_journal_page_last               8605
_journal_paper_doi               10.1021/ic0349398
_journal_volume                  42
_journal_year                    2003
_chemical_formula_sum            'C50 H54 Ba2 O24 S4'
_chemical_formula_weight         1031.48
_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                75.43(3)
_cell_angle_beta                 82.74(3)
_cell_angle_gamma                77.74(3)
_cell_formula_units_Z            2
_cell_length_a                   13.984(3)
_cell_length_b                   14.792(3)
_cell_length_c                   15.364(3)
_cell_measurement_temperature    173(2)
_cell_volume                     2996.8(12)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.910
_diffrn_measured_fraction_theta_max 0.910
_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  0.0374
_diffrn_reflns_av_sigmaI/netI    0.0711
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14318
_diffrn_reflns_theta_full        24.32
_diffrn_reflns_theta_max         24.32
_diffrn_reflns_theta_min         2.95
_exptl_absorpt_coefficient_mu    2.225
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1512
_refine_diff_density_max         1.014
_refine_diff_density_min         -1.481
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     736
_refine_ls_number_reflns         8890
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.1091
_refine_ls_R_factor_gt           0.0758
_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^)+(0.0799P)^2^+26.1595P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1826
_refine_ls_wR_factor_ref         0.2058
_reflns_number_gt                6314
_reflns_number_total             8890
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0349398si20030806_020959.cif
_cod_data_source_block           batspa
_cod_original_cell_volume        2996.9(10)
_cod_database_code               4312812