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_4345606
_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 La N7 O7'
_chemical_formula_sum            'C49 H39 F9 La N7 O7'
_chemical_formula_weight         1147.78
_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                 95.2710(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   25.9806(11)
_cell_length_b                   9.7415(4)
_cell_length_c                   19.6248(7)
_cell_measurement_reflns_used    9286
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      28.47
_cell_measurement_theta_min      2.23
_cell_volume                     4945.8(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1999)'
_computing_data_reduction        'SAINT (Bruker, 1999)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2014)'
_computing_publication_material  'SHELXTL (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS-2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      203(2)
_diffrn_detector_area_resol_mean 0.811
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0882
_diffrn_reflns_av_unetI/netI     0.0738
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -31
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            38361
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.499
_diffrn_reflns_theta_min         3.004
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.956
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.541
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2304
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_exptl_transmission_factor_max   0.898
_exptl_transmission_factor_min   0.856
_refine_diff_density_max         1.126
_refine_diff_density_min         -1.374
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.0024(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     661
_refine_ls_number_reflns         9156
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          0.0950
_refine_ls_R_factor_gt           0.0495
_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^)+(0.0601P)^2^+2.0262P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1104
_refine_ls_wR_factor_ref         0.1404
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5650
_reflns_number_total             9156
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            ic6b02819_si_002.cif
_cod_data_source_block           y
_cod_database_code               4345606
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.870
_shelx_estimated_absorpt_t_max   0.910
_shelx_res_checksum              90596
_shelx_hkl_checksum              96811