Synthesis, crystal structures and, magnetic and photoluminescence properties of lanthanide-based metal‒organic frameworks constructed with 2,5-dihydroxybenzene-1,4-dicarboxylic acid
Hussain, Sajjad; Chen, Xuenian; Harrison, William T. A.; Ahmad, Saeed; Sharif, Shahzad; Su, Jian; Muhammad, Shabbir; Li, Shujun; RSC Advances 10 (2020) 12841–12850; doi:10.1039/D0RA01294G

data_7240238
_publ_section_title
;
 Synthesis, crystal structures and, magnetic and photoluminescence
 properties of lanthanide-based metal--organic frameworks constructed with
 2,5-dihydroxybenzene-1,4-dicarboxylic acid
;
_journal_issue                   22
_journal_name_full               'RSC Advances'
_journal_page_first              12841
_journal_page_last               12850
_journal_paper_doi               10.1039/D0RA01294G
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C12 H10 O11 Tb, 3(C2 H6 O), H2 O'
_chemical_formula_sum            'C18 H30 O15 Tb'
_chemical_formula_weight         645.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2019-06-30 deposited with the CCDC.	2020-03-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.7894(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.52570(12)
_cell_length_b                   14.44759(14)
_cell_length_c                   14.23151(13)
_cell_measurement_reflns_used    11667
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      72.18
_cell_measurement_theta_min      4.82
_cell_volume                     2465.64(4)
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.984
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0313
_diffrn_reflns_av_unetI/netI     0.0294
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.984
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            17599
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.984
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.262
_diffrn_reflns_theta_min         4.148
_exptl_absorpt_coefficient_mu    14.746
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.3668
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS '
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_description       block
_exptl_crystal_F_000             1292
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.819
_refine_diff_density_min         -1.169
_refine_diff_density_rms         0.094
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         4797
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.054
_refine_ls_R_factor_all          0.0313
_refine_ls_R_factor_gt           0.0287
_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^)+(0.0399P)^2^+2.4828P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0721
_refine_ls_wR_factor_ref         0.0735
_reflns_number_gt                4471
_reflns_number_total             4797
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra01294g2.cif
_cod_data_source_block           553z
_cod_depositor_comments
'Adding full bibliography for 7240237--7240240.cif.'
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7240238
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.126
_shelx_estimated_absorpt_t_max   0.156
_shelx_res_checksum              32730