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_7240237
_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         'C8 H10 Ce Cl O9'
_chemical_formula_sum            'C8 H10 Ce Cl O9'
_chemical_formula_weight         425.73
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_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                63.431(4)
_cell_angle_beta                 77.659(4)
_cell_angle_gamma                73.969(4)
_cell_formula_units_Z            2
_cell_length_a                   6.9439(3)
_cell_length_b                   9.7400(4)
_cell_length_c                   10.3973(4)
_cell_measurement_reflns_used    4093
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      70.93
_cell_measurement_theta_min      4.76
_cell_volume                     601.15(5)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'ORTEP-3 '
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Rigaku SuperNova CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0556
_diffrn_reflns_av_unetI/netI     0.0509
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6012
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.131
_diffrn_reflns_theta_min         4.782
_exptl_absorpt_coefficient_mu    31.740
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.187
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.352
_exptl_crystal_description       block
_exptl_crystal_F_000             410
_exptl_crystal_size_max          0.520
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.300
_refine_diff_density_max         0.844
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.155
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.018
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     174
_refine_ls_number_reflns         2291
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.018
_refine_ls_R_factor_all          0.0316
_refine_ls_R_factor_gt           0.0287
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0350P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0640
_refine_ls_wR_factor_ref         0.0651
_reflns_number_gt                2157
_reflns_number_total             2291
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra01294g2.cif
_cod_data_source_block           ce545a
_cod_depositor_comments
'Adding full bibliography for 7240237--7240240.cif.'
_cod_database_code               7240237
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.022
_shelx_estimated_absorpt_t_max   0.038
_shelx_res_checksum              12992