Alkaline Earth Metal (Mg, Sr, Ba)‒Organic Frameworks Based on 2,2′,6,6′-Tetracarboxybiphenyl for Proton Conduction
Dong, Xi-Yan; Hu, Xiao-Peng; Yao, Hong-Chang; Zang, Shuang-Quan; Hou, Hong-Wei; Mak, Thomas C.W.; Inorganic Chemistry  (2014) 141103102542005–; doi:10.1021/ic5017593

data_4341432
_publ_section_title
;
 Alkaline Earth Metal (Mg, Sr, Ba)--Organic Frameworks Based on
 2,2&#x2032;,6,6&#x2032;-Tetracarboxybiphenyl for Proton Conduction
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              141103102542005
_journal_paper_doi               10.1021/ic5017593
_journal_year                    2014
_chemical_formula_sum            'C96 H98 Ba12 O79'
_chemical_formula_weight         4163.82
_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                 104.444(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   19.4778(17)
_cell_length_b                   13.9542(13)
_cell_length_c                   23.761(2)
_cell_measurement_temperature    293(2)
_cell_volume                     6254.0(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0440
_diffrn_reflns_av_sigmaI/netI    0.0453
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            33405
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.08
_exptl_absorpt_coefficient_mu    3.823
_exptl_absorpt_correction_T_max  0.5462
_exptl_absorpt_correction_T_min  0.5152
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    2.211
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3956
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.18
_refine_diff_density_max         2.404
_refine_diff_density_min         -0.879
_refine_diff_density_rms         0.148
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     856
_refine_ls_number_reflns         11018
_refine_ls_number_restraints     9
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0449
_refine_ls_R_factor_gt           0.0328
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0600P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0959
_refine_ls_wR_factor_ref         0.1025
_reflns_number_gt                8724
_reflns_number_total             11018
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5017593_si_002.cif
_cod_data_source_block           Ba-BPTC
_cod_original_cell_volume        6253.9(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4341432