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_7055208
_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 H57 N O32 Sm4'
_chemical_formula_sum            'C87 H57 N O32 Sm4'
_chemical_formula_weight         2229.78
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -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                84.603(3)
_cell_angle_beta                 83.640(3)
_cell_angle_gamma                86.655(3)
_cell_formula_units_Z            2
_cell_length_a                   14.604(3)
_cell_length_b                   15.309(3)
_cell_length_c                   22.870(5)
_cell_measurement_reflns_used    4783
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      20.77
_cell_measurement_theta_min      2.17
_cell_volume                     5053.2(18)
_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 0.996
_diffrn_measured_fraction_theta_max 0.996
_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  0.0760
_diffrn_reflns_av_unetI/netI     0.1049
_diffrn_reflns_laue_measured_fraction_full 0.996
_diffrn_reflns_laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            49136
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.250
_diffrn_reflns_theta_min         1.545
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.363
_exptl_absorpt_correction_T_max  0.541
_exptl_absorpt_correction_T_min  0.452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Columnar
_exptl_crystal_F_000             2180
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.26
_refine_diff_density_max         1.415
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.128
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.992
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1119
_refine_ls_number_reflns         18248
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.993
_refine_ls_R_factor_all          0.0942
_refine_ls_R_factor_gt           0.0527
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0170P)^2^+6.7584P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0990
_refine_ls_wR_factor_ref         0.1092
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10391
_reflns_number_total             18328
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5nj01930c2.cif
_cod_data_source_block           2
_cod_database_code               7055208
_audit_block_doi                 10.5517/cc1j7h19
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              12204
_platon_squeeze_void_probe_radius 1.20