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_7236912
_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            'C16 H9 Gd N O9.5'
_chemical_formula_weight         524.49
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2019-10-18 deposited with the CCDC.	2019-11-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 92.233(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.649(6)
_cell_length_b                   14.334(6)
_cell_length_c                   7.994(3)
_cell_measurement_reflns_used    8115
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.92
_cell_volume                     1562.8(11)
_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-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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  0.0404
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            32707
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.010
_diffrn_reflns_theta_max         25.010
_diffrn_reflns_theta_min         2.919
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    4.305
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.5717
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.229
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1008
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.476
_refine_diff_density_min         -0.539
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.205
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     263
_refine_ls_number_reflns         2754
_refine_ls_number_restraints     37
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.0238
_refine_ls_R_factor_gt           0.0206
_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^)+(0.0131P)^2^+3.0806P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0435
_refine_ls_wR_factor_ref         0.0445
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2562
_reflns_number_total             2754
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9ce01245a2.cif
_cod_data_source_block           2
_cod_depositor_comments
;Adding full bibliography for 7236911--7236913.cif.

 Adding full bibliography for 7236911--7236913.cif.
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C16 H9 Gd N O9.50'
_cod_database_code               7236912
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.673
_shelx_estimated_absorpt_t_max   0.725
_exptl_absorpt_special_details   SADABS
_shelx_res_checksum              6422