Photoresponsive gadolinium–anthracene complexes: tuning the orientation and π–π stacking of anthracene groups via alkyl ester substituents of phosphonate ligands
Huang, Xin-Da; Sun, Guo-Bin; Chen, Yi-Qing; Wen, Ge-Hua; Bao, Song-Song; Zheng, Li-Min; CrystEngComm  (2022) –; doi:10.1039/D2CE01012G

data_7245516
_publ_section_title
;
 Photoresponsive gadolinium--anthracene complexes: tuning the orientation
 and \p--\p stacking of anthracene groups via alkyl ester substituents of
 phosphonate ligands
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D2CE01012G
_journal_year                    2022
_chemical_formula_moiety         'C48 H62 Gd N5 O16 P2'
_chemical_formula_sum            'C48 H62 Gd N5 O16 P2'
_chemical_formula_weight         1184.21
_chemical_name_systematic        3
_chemical_properties_physical    Light-sensitive,Photo-sensitive
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_space_group_name_Hall           'P 1'
_space_group_name_H-M_alt        'P 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2022-07-21 deposited with the CCDC.	2022-08-29 downloaded from the CCDC.
;
_cell_angle_alpha                112.863(3)
_cell_angle_beta                 91.382(3)
_cell_angle_gamma                111.730(3)
_cell_formula_units_Z            1
_cell_length_a                   10.0234(8)
_cell_length_b                   11.1948(9)
_cell_length_c                   13.8853(11)
_cell_measurement_reflns_used    6768
_cell_measurement_temperature    300(2)
_cell_measurement_theta_max      26.394
_cell_measurement_theta_min      2.488
_cell_volume                     1307.71(19)
_computing_cell_refinement       'Bruker APEX3'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker APEX3'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      300(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0275
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            10953
_diffrn_reflns_point_group_measured_fraction_full 0.706
_diffrn_reflns_point_group_measured_fraction_max 0.698
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         2.385
_exptl_absorpt_coefficient_mu    1.402
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.810
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.504
_exptl_crystal_description       block
_exptl_crystal_F_000             607
_exptl_crystal_preparation       Luminescent
_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: methanol'
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.080
_refine_diff_density_max         0.961
_refine_diff_density_min         -0.729
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.425(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.136
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     660
_refine_ls_number_reflns         7443
_refine_ls_number_restraints     101
_refine_ls_restrained_S_all      1.155
_refine_ls_R_factor_all          0.0364
_refine_ls_R_factor_gt           0.0354
_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^)+(0.0114P)^2^+0.4348P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0628
_refine_ls_wR_factor_ref         0.0634
_reflns_Friedel_coverage         0.408
_reflns_Friedel_fraction_full    0.418
_reflns_Friedel_fraction_max     0.404
_reflns_number_gt                7335
_reflns_number_total             7443
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2ce01012g2.cif
_cod_data_source_block           3
_cod_original_cell_volume        1307.71(18)
_cod_database_code               7245516
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_min   0.817
_shelx_estimated_absorpt_t_max   0.896
_shelx_res_checksum              37661
_shelx_hkl_checksum              106