Single-Ion Li(+), Na(+), and Mg(2+) Solid Electrolytes Supported by a Mesoporous Anionic Cu-Azolate Metal-Organic Framework.
Park, Sarah S.; Tulchinsky, Yuri; Dincă, Mircea; Journal of the American Chemical Society  (2017) –; doi:10.1021/jacs.7b06197

data_4126406
_publ_section_title
;
 Single-Ion Li(+), Na(+), and Mg(2+) Solid Electrolytes Supported by a
 Mesoporous Anionic Cu-Azolate Metal-Organic Framework.
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_paper_doi               10.1021/jacs.7b06197
_journal_year                    2017
_chemical_formula_sum            'C4.5 H1.5 Cl0.75 Cu0.75 N2.25 O0.75'
_chemical_formula_weight         173.32
_space_group_crystal_system      trigonal
_space_group_IT_number           166
_space_group_name_Hall           '-R 3 2"'
_space_group_name_H-M_alt        'R -3 m :H'
_symmetry_space_group_name_Hall  '-R 3 2"'
_symmetry_space_group_name_H-M   'R -3 m :H'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2016/6
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            24
_cell_length_a                   38.819(4)
_cell_length_b                   38.819(4)
_cell_length_c                   7.7932(12)
_cell_measurement_reflns_used    660
_cell_measurement_temperature    373(2)
_cell_measurement_theta_max      34.29
_cell_measurement_theta_min      2.28
_cell_volume                     10170(2)
_computing_cell_refinement       'SAINT 7.46A (Bruker-AXS, 2015)'
_computing_data_collection       'APEX2 v2011.4.0 (Bruker-AXS, 2015)'
_computing_data_reduction        'SAINT 7.46A (Bruker-AXS, 2015)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      373(2)
_diffrn_detector_area_resol_mean 8.3
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker Smart APEX2 CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.1983
_diffrn_reflns_av_unetI/netI     0.0741
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            9731
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        37.333
_diffrn_reflns_theta_max         37.333
_diffrn_reflns_theta_min         2.276
_diffrn_source
'I\mS micro-focus sealed tube, multilayer optics'
_exptl_absorpt_coefficient_mu    2.314
_exptl_absorpt_correction_T_max  0.7503
_exptl_absorpt_correction_T_min  0.5461
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2009)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    0.679
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2034
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.005
_exptl_crystal_size_min          0.002
_refine_diff_density_max         0.168
_refine_diff_density_min         -0.249
_refine_diff_density_rms         0.040
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.699
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     100
_refine_ls_number_reflns         622
_refine_ls_number_restraints     228
_refine_ls_restrained_S_all      0.589
_refine_ls_R_factor_all          0.0550
_refine_ls_R_factor_gt           0.0401
_refine_ls_shift/su_max          0.015
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1821P)^2^+15.2817P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1405
_refine_ls_wR_factor_ref         0.1586
_reflns_Friedel_coverage         0.000
_reflns_number_gt                439
_reflns_number_total             622
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ja7b06197_si_003.cif
_cod_data_source_block           MIT-20d
_cod_original_cell_volume        10170(3)
_cod_original_formula_sum        'C4.50 H1.50 Cl0.75 Cu0.75 N2.25 O0.75'
_cod_database_code               4126406
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.802
_shelx_estimated_absorpt_t_max   0.995
_shelx_res_checksum              89406
_shelx_hkl_checksum              27974
_shelx_fab_checksum              72340