Metal‒organic frameworks derived from a semi-rigid anthracene-based ligand and sulfonates: proton conductivity and dye degradation studies
Mohanty, Aurobinda; Singh, Udai P.; Ghorai, Arijit; Banerjee, Susanta; Butcher, R. J.; CrystEngComm 23 (2021) 684–693; doi:10.1039/D0CE01275K

data_7241923
_publ_section_title
;
 Metal--organic frameworks derived from a semi-rigid anthracene-based
 ligand and sulfonates: proton conductivity and dye degradation studies
;
_journal_issue                   3
_journal_name_full               CrystEngComm
_journal_page_first              684
_journal_page_last               693
_journal_paper_doi               10.1039/D0CE01275K
_journal_volume                  23
_journal_year                    2021
_chemical_formula_moiety         'C52 H41 Cu N4 O5, C10 H6 O6 S2'
_chemical_formula_sum            'C62 H48 Cu N4 O11 S2'
_chemical_formula_weight         1152.70
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-08-20 deposited with the CCDC.	2020-11-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
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_cell_length_c                   12.589(6)
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_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      29.076
_cell_measurement_theta_min      2.8330
_cell_volume                     7001(6)
_computing_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0980
_diffrn_reflns_av_unetI/netI     0.0490
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.987
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            83667
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.987
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.322
_diffrn_reflns_theta_min         2.998
_exptl_absorpt_coefficient_mu    0.424
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.85170
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.094
_exptl_crystal_description       rod
_exptl_crystal_F_000             2388
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.13
_refine_diff_density_max         0.564
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.067
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         6437
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0538
_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^)+(0.1065P)^2^+0.3651P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1503
_refine_ls_wR_factor_ref         0.1702
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4454
_reflns_number_total             6437
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01275k2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
'Adding full bibliography for 7241923--7241927.cif.'
_cod_database_code               7241923
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              3131
_shelx_fab_checksum              42146