Lanthanide metal‒organic frameworks based on the 4,4′-oxybisbenzoic acid ligand: synthesis, structures and physical properties
Li, Yun; Wang, Ning; Xiong, Yan-Ju; Cheng, Qian; Fang, Jie-Fang; Zhu, Fei-Fei; Long, Yi; Yue, Shan-Tang; New J. Chem. 39 (2015) 9872–; doi:10.1039/C5NJ01930C

data_7055214
_publ_section_title
;
 Lanthanide metal--organic frameworks based on the
 4,4&#x2032;-oxybisbenzoic acid ligand: synthesis, structures and physical
 properties
;
_journal_issue                   12
_journal_name_full               'New J. Chem.'
_journal_page_first              9872
_journal_paper_doi               10.1039/C5NJ01930C
_journal_volume                  39
_journal_year                    2015
_chemical_formula_moiety         'C87 H59 Dy4 N O33'
_chemical_formula_sum            'C87 H59 Dy4 N O33'
_chemical_formula_weight         2296.36
_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'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2015-10-01 deposited with the CCDC.
2015-10-13 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.092(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.970(4)
_cell_length_b                   28.166(7)
_cell_length_c                   23.583(6)
_cell_measurement_reflns_used    9241
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.05
_cell_measurement_theta_min      2.32
_cell_volume                     10083(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0954
_diffrn_reflns_av_unetI/netI     0.0780
_diffrn_reflns_laue_measured_fraction_full 1.000
_diffrn_reflns_laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -33
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            97124
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         1.546
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    3.004
_exptl_absorpt_correction_T_max  0.501
_exptl_absorpt_correction_T_min  0.435
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.513
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4464
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.23
_refine_diff_density_max         1.434
_refine_diff_density_min         -1.087
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1113
_refine_ls_number_reflns         18257
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_gt           0.0476
_refine_ls_shift/su_max          0.016
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0001P)^2^+15.9007P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1017
_refine_ls_wR_factor_ref         0.1089
_reflns_Friedel_coverage         0.000
_reflns_number_gt                13141
_reflns_number_total             18265
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj01930c2.cif
_cod_data_source_block           8
_cod_database_code               7055214
_audit_block_doi                 10.5517/cc1j7h7h
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              23246
_platon_squeeze_void_probe_radius 1.20