Azobenzene-derived tris-β-diketonate lanthanide complexes: reversible trans-to-cis photoisomerization in solution and solid state.
Lin, Li-Rong; Wang, Xuan; Wei, Gao-Ning; Tang, Hui-Hui; Zhang, Hui; Ma, Li-Hua; Dalton transactions (Cambridge, England : 2003) 45 (2016) 14954–14964; doi:10.1039/c6dt01310d

data_7040320
_publ_section_title
;
 Azobenzene-derived tris-\b-diketonate lanthanide complexes: reversible
 trans-to-cis photoisomerization in solution and solid state.
;
_journal_issue                   38
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14954
_journal_page_last               14964
_journal_paper_doi               10.1039/c6dt01310d
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C62 H53 Eu F21 N9 O8, 2(C3H6 O)'
_chemical_formula_sum            'C68 H65 Eu F21 N9 O10'
_chemical_formula_weight         1719.25
_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
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-08-04 deposited with the CCDC.
2016-08-15 downloaded from the CCDC.
;
_cell_angle_alpha                92.0840(10)
_cell_angle_beta                 96.8380(10)
_cell_angle_gamma                108.5420(10)
_cell_formula_units_Z            2
_cell_length_a                   10.1427(5)
_cell_length_b                   14.0537(7)
_cell_length_c                   26.7005(14)
_cell_measurement_reflns_used    12596
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.0
_cell_measurement_theta_min      1.5
_cell_volume                     3571.6(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      173(2)
_diffrn_detector_area_resol_mean 0.9054
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_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  0.0319
_diffrn_reflns_av_unetI/netI     0.0519
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            25803
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.533
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.997
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.866
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1997)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.599
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.110
_exptl_transmission_factor_max   0.896
_exptl_transmission_factor_min   0.866
_refine_diff_density_max         1.754
_refine_diff_density_min         -1.308
_refine_diff_density_rms         0.106
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1083
_refine_ls_number_reflns         12472
_refine_ls_number_restraints     20
_refine_ls_restrained_S_all      1.149
_refine_ls_R_factor_all          0.0692
_refine_ls_R_factor_gt           0.0611
_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^)+(0.0736P)^2^+5.7204P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1506
_refine_ls_wR_factor_ref         0.1543
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11103
_reflns_number_total             12472
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6dt01310d2.cif
_cod_data_source_block           y
_cod_depositor_comments
'Adding full bibliography for 7040320--7040322.cif.'
_cod_database_code               7040320
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.782
_shelx_estimated_absorpt_t_max   0.898
_exptl_absorpt_special_details   'SADABS; Bruker, 2000'
_shelx_res_checksum              19138