Three 3D LnIII-MOFs based on a nitro-functionalized biphenyltricarboxylate ligand: syntheses, structures, and magnetic properties
Gao, Wei; Huang, Hong; Zhou, Ai-Mei; Wei, Han; Liu, Jie-Ping; Zhang, Xiu-Mei; CrystEngComm 22 (2020) 267–274; doi:10.1039/C9CE01245A

data_7236911
_publ_section_title
;
 Three 3D LnIII-MOFs based on a nitro-functionalized
 biphenyltricarboxylate ligand: syntheses, structures, and magnetic
 properties
;
_journal_issue                   2
_journal_name_full               CrystEngComm
_journal_page_first              267
_journal_page_last               274
_journal_paper_doi               10.1039/C9CE01245A
_journal_volume                  22
_journal_year                    2020
_chemical_formula_sum            'C60 H60 N4 O50 Pr4'
_chemical_formula_weight         2200.76
_space_group_crystal_system      trigonal
_space_group_IT_number           147
_space_group_name_Hall           '-P 3'
_space_group_name_H-M_alt        'P -3'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2019-10-18 deposited with the CCDC.	2019-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   23.2883(16)
_cell_length_b                   23.2883(16)
_cell_length_c                   14.1304(11)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      25.79
_cell_measurement_theta_min      2.27
_cell_volume                     6636.8(8)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0642
_diffrn_reflns_av_unetI/netI     0.0432
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            47456
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        24.997
_diffrn_reflns_theta_max         24.997
_diffrn_reflns_theta_min         1.441
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.262
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.5473
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.652
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3252
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
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_refine_diff_density_max         0.985
_refine_diff_density_min         -0.709
_refine_diff_density_rms         0.103
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     487
_refine_ls_number_reflns         7812
_refine_ls_number_restraints     462
_refine_ls_restrained_S_all      1.006
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0369
_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^)+(0.0424P)^2^+11.2010P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0888
_refine_ls_wR_factor_ref         0.0923
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6265
_reflns_number_total             7812
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01245a2.cif
_cod_data_source_block           s
_cod_depositor_comments
;Adding full bibliography for 7236911--7236913.cif.

 Adding full bibliography for 7236911--7236913.cif.
;
_cod_original_cell_volume        6636.8(10)
_cod_database_code               7236911
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.805
_shelx_estimated_absorpt_t_max   0.840
_shelx_res_checksum              59549
_shelx_fab_checksum              6532