Alkali earth metal (Ca, Sr, Ba) based thermostable metal-organic frameworks (MOFs) for proton conduction
Tanay Kundu; Subash Sahoo; Rahul Banerjee; Chem.Commun. 48 (2012) 4998–; doi:10.1039/c2cc31135f

data_7107687
_publ_section_title
;
 Alkali earth metal (Ca, Sr, Ba) based thermostable metal-organic
 frameworks (MOFs) for proton conduction
;
_journal_name_full               Chem.Commun.
_journal_page_first              4998
_journal_paper_doi               10.1039/c2cc31135f
_journal_volume                  48
_journal_year                    2012
_chemical_formula_moiety         'C80 H76 N8 O36 S4 Sr5'
_chemical_formula_sum            'C80 H76 N8 O36 S4 Sr5'
_chemical_formula_weight         2291.87
_chemical_name_common            SrSBBA
_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                60.919(9)
_cell_angle_beta                 72.626(6)
_cell_angle_gamma                88.389(6)
_cell_formula_units_Z            1
_cell_length_a                   13.9492(9)
_cell_length_b                   15.6692(13)
_cell_length_c                   15.9071(13)
_cell_measurement_temperature    293(2)
_cell_volume                     2871.2(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SMART'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0400
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            19525
_diffrn_reflns_theta_full        73.36
_diffrn_reflns_theta_max         73.36
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    4.247
_exptl_absorpt_correction_T_max  0.712
_exptl_absorpt_correction_T_min  0.465
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Blessing, Acta Cryst. (1995) A51 33-58'
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.326
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             1154
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.745
_refine_diff_density_min         -1.153
_refine_diff_density_rms         0.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.116
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     527
_refine_ls_number_reflns         10945
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0825
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1491P)^2^+7.1816P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2336
_refine_ls_wR_factor_ref         0.2534
_reflns_number_gt                8511
_reflns_number_total             11542
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2cc31135f.txt
_cod_data_source_block           SrSBBA
_cod_database_code               7107687