Functionalized Lanthanide(III) Complexes Constructed from Azobenzene Derivative and β-Diketone Ligands: Luminescent, Magnetic, and Reversible Trans-to-Cis Photoisomerization Properties.
Lin, Li-Rong; Tang, Hui-Hui; Wang, Yun-Guang; Wang, Xuan; Fang, Xue-Ming; Ma, Li-Hua; Inorganic chemistry 56 (2017) 3889–3900; doi:10.1021/acs.inorgchem.6b02819

data_4345607
_publ_section_title
;
 Functionalized Lanthanide(III) Complexes Constructed from Azobenzene
 Derivative and \b-Diketone Ligands: Luminescent, Magnetic, and Reversible
 Trans-to-Cis Photoisomerization Properties.
;
_journal_issue                   7
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3889
_journal_page_last               3900
_journal_paper_doi               10.1021/acs.inorgchem.6b02819
_journal_volume                  56
_journal_year                    2017
_chemical_formula_moiety         'C49 H39 F9 Gd N7 O7'
_chemical_formula_sum            'C49 H39 F9 Gd N7 O7'
_chemical_formula_weight         1166.12
_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'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 96.132(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.785(5)
_cell_length_b                   9.6947(17)
_cell_length_c                   19.500(3)
_cell_measurement_reflns_used    3453
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      21.18
_cell_measurement_theta_min      2.32
_cell_volume                     4846.7(15)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      203(2)
_diffrn_detector_area_resol_mean 0.811
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0899
_diffrn_reflns_av_unetI/netI     0.1073
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26112
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_min         1.589
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    1.462
_exptl_absorpt_correction_T_max  0.844
_exptl_absorpt_correction_T_min  0.758
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2332
_exptl_crystal_size_max          0.180
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.462
_refine_diff_density_min         -2.427
_refine_diff_density_rms         0.131
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         9470
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.1253
_refine_ls_R_factor_gt           0.0824
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0342P)^2^+17.7451P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1453
_refine_ls_wR_factor_ref         0.1615
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6460
_reflns_number_total             9470
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02819_si_002.cif
_cod_data_source_block           y
_cod_original_cell_volume        4846.8(15)
_cod_database_code               4345607
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.779
_shelx_estimated_absorpt_t_max   0.844
_shelx_res_checksum              56709
_shelx_hkl_checksum              17571