Polymorphism modulates photoluminescence and magnetic dynamics of mononuclear dysprosium-anthracene complexes
Ma, XiuFang; Guo, Ying; Huang, Xin-Da; Wen, Ge-Hua; Bao, Song-Song; Zhang, Yi-Quan; Zheng, Li-Min; Dalton Transactions  (2022) –; doi:10.1039/D2DT01710E

data_7710700
_publ_section_title
;
 Polymorphism modulates photoluminescence and magnetic dynamics of
 mononuclear dysprosium-anthracene complexes
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT01710E
_journal_year                    2022
_chemical_formula_moiety         'C57 H63 Cl3 Dy O9 P3'
_chemical_formula_sum            'C57 H63 Cl3 Dy O9 P3'
_chemical_formula_weight         1253.83
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2022-04-23
_audit_creation_method
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5335)
;
_audit_update_record
;
2022-04-27 deposited with the CCDC.	2022-07-19 downloaded from the CCDC.
;
_cell_angle_alpha                79.887(2)
_cell_angle_beta                 86.071(2)
_cell_angle_gamma                81.983(2)
_cell_formula_units_Z            2
_cell_length_a                   10.6882(6)
_cell_length_b                   11.8707(7)
_cell_length_c                   22.7847(15)
_cell_measurement_reflns_used    9845
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      27.648
_cell_measurement_theta_min      2.433
_cell_volume                     2815.2(3)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       'APEX 3'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_diffrn_ambient_temperature      193.15
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measurement_device_type  'CCD Area Detetor'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0374
_diffrn_reflns_av_unetI/netI     0.0550
_diffrn_reflns_Laue_measured_fraction_full 0.974
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25350
_diffrn_reflns_point_group_measured_fraction_full 0.974
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.690
_diffrn_reflns_theta_min         1.926
_exptl_absorpt_coefficient_mu    1.609
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.4983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'Bruker AXS area detector scaling and absorption correction'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.479
_exptl_crystal_description       block
_exptl_crystal_F_000             1278
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.493
_refine_diff_density_min         -3.035
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     662
_refine_ls_number_reflns         12709
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.046
_refine_ls_R_factor_all          0.0490
_refine_ls_R_factor_gt           0.0449
_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^)+(0.0306P)^2^+10.4915P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1111
_refine_ls_wR_factor_ref         0.1148
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11689
_reflns_number_total             12709
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt01710e2.cif
_cod_data_source_block           1_a_CCDC1
_cod_database_code               7710700
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_max   0.856
_shelx_estimated_absorpt_t_min   0.627
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C37-C38 = C37'-C38'
 1.5 with sigma of 0.01
 O6-C37 = O6-C37'
 1.45 with sigma of 0.01
 C35-C36 = C35'-C36'
 1.5 with sigma of 0.01
 O5-C35 = O5-C35'
 1.45 with sigma of 0.01
3. Others
 Uiso(C35)=Uiso(C36)=FVAR(1)
 Uiso(C35')=Uiso(C36')=FVAR(2)
 Fixed Sof: C35(0.5) H35A(0.5) H35B(0.5) C36(0.5) H36A(0.5) H36B(0.5)
 H36C(0.5) C35'(0.5) H35C(0.5) H35D(0.5) C36'(0.5) H36D(0.5) H36E(0.5)
 H36F(0.5) C37(0.65) H37A(0.65) H37B(0.65) C38(0.65) H38A(0.65) H38B(0.65)
 H38C(0.65) C37'(0.35) H37C(0.35) H37D(0.35) C38'(0.35) H38D(0.35) H38E(0.35)
 H38F(0.35)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C16(H16A,H16B), C18(H18A,H18B), C20(H20A,H20B), C35(H35A,H35B),
 C35'(H35C,H35D), C37(H37A,H37B), C37'(H37C,H37D), C39(H39A,H39B), C54(H54A,
 H54B), C56(H56A,H56B)
4.b Me refined with riding coordinates:
 C17(H17A,H17B,H17C), C19(H19A,H19B,H19C), C36(H36A,H36B,H36C), C36'(H36D,H36E,
 H36F), C38(H38A,H38B,H38C), C38'(H38D,H38E,H38F), C55(H55A,H55B,H55C),
 C57(H57A,H57B,H57C)
4.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C9(H9), C11(H11), C12(H12), C13(H13),
 C14(H14), C23(H23), C24(H24), C25(H25), C26(H26), C28(H28), C30(H30), C31(H31),
  C32(H32), C33(H33), C42(H42), C43(H43), C44(H44), C45(H45), C47(H47),
 C49(H49), C50(H50), C51(H51), C52(H52)
;
_olex2_submission_special_instructions 'No special instructions were received'