Li+ Ion-Conducting Sulfonate-Based Neutral Metal‒Organic Framework
Panda, Dillip K.; Maity, Krishnendu; Palukoshka, Andrei; Ibrahim, Faysal; Saha, Sourav; ACS Sustainable Chemistry & Engineering 7 (2019) 4619–; doi:10.1021/acssuschemeng.8b06254

data_4515206
_publ_section_title
;
 Li+ Ion-Conducting Sulfonate-Based Neutral Metal--Organic Framework
;
_journal_issue                   5
_journal_name_full               'ACS Sustainable Chemistry &amp; Engineering'
_journal_page_first              4619
_journal_paper_doi               10.1021/acssuschemeng.8b06254
_journal_volume                  7
_journal_year                    2019
_chemical_formula_sum            'C46 H34 Cu2 N6 O13 S2'
_chemical_formula_weight         1069.99
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 97.267(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8699(6)
_cell_length_b                   28.1809(16)
_cell_length_c                   13.7206(8)
_cell_measurement_reflns_used    9946
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      25.71
_cell_measurement_theta_min      2.37
_cell_volume                     4169.2(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick 2014)'
_computing_structure_solution    'SHELXT-2014 (Sheldrick 2014)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker D8 Venture Photon 100'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0793
_diffrn_reflns_av_unetI/netI     0.0350
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            76818
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.249
_diffrn_reflns_theta_min         2.080
_diffrn_source                   'Incoatec I\mS'
_exptl_absorpt_coefficient_mu    1.201
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.8819
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker'
_exptl_crystal_colour            gold
_exptl_crystal_density_diffrn    1.705
_exptl_crystal_description       block
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.133
_exptl_crystal_size_mid          0.104
_exptl_crystal_size_min          0.102
_refine_diff_density_max         0.903
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.093
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.188
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     670
_refine_ls_number_reflns         7538
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.187
_refine_ls_R_factor_all          0.0805
_refine_ls_R_factor_gt           0.0639
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0199P)^2^+21.9740P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1295
_refine_ls_wR_factor_ref         0.1355
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6157
_reflns_number_total             7538
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sc8b06254_si_002.cif
_cod_data_source_block           d8-1856_a
_cod_database_code               4515206
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.857
_shelx_estimated_absorpt_t_max   0.887
_shelx_res_checksum              46678
_shelx_hkl_checksum              25257