A pair of mononuclear Dy(iii) enantiomers showing single-ion magnetic and ferroelectric properties
Li, Xi-Li; Zhu, Cancan; Rong, Qixiang; Wei, Jiahao; Li, Ruixue; Liu, Cai-Ming; New Journal of Chemistry 42 (2018) 10906–; doi:10.1039/C8NJ01659C

data_1549396
_publ_section_title
;
 A pair of mononuclear Dy(iii) enantiomers showing single-ion magnetic and
 ferroelectric properties
;
_journal_issue                   13
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              10906
_journal_paper_doi               10.1039/C8NJ01659C
_journal_volume                  42
_journal_year                    2018
_chemical_absolute_configuration rmad
_chemical_formula_moiety         'C47 H36 Dy F9 N2 O6'
_chemical_formula_sum            'C47 H36 Dy F9 N2 O6'
_chemical_formula_weight         1058.28
_space_group_crystal_system      triclinic
_space_group_IT_number           1
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-04-07 deposited with the CCDC.
2018-05-10 downloaded from the CCDC.
;
_cell_angle_alpha                83.608(2)
_cell_angle_beta                 66.8190(10)
_cell_angle_gamma                74.881(2)
_cell_formula_units_Z            1
_cell_length_a                   10.4994(10)
_cell_length_b                   10.5083(10)
_cell_length_c                   11.1201(10)
_cell_measurement_reflns_used    9918
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      28.35
_cell_measurement_theta_min      2.32
_cell_volume                     1088.75(18)
_computing_cell_refinement       APEX2
_computing_data_collection       'APEX2 (Bruker, 2013)'
_computing_data_reduction        APEX2
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXS (Bruker, 2000)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_device_type  'PHOTON 100 CMOS detector'
_diffrn_measurement_method       'omega scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0220
_diffrn_reflns_av_unetI/netI     0.0572
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            13073
_diffrn_reflns_point_group_measured_fraction_full 0.819
_diffrn_reflns_point_group_measured_fraction_max 0.784
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.384
_diffrn_reflns_theta_min         2.172
_exptl_absorpt_coefficient_mu    1.806
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_correction_T_min  0.691
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2012'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.614
_exptl_crystal_description       block
_exptl_crystal_F_000             527
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_refine_diff_density_max         2.353
_refine_diff_density_min         -1.010
_refine_diff_density_rms         0.242
_refine_ls_abs_structure_details
;
 Flack x determined using 3231 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(5)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     588
_refine_ls_number_reflns         8532
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0293
_refine_ls_R_factor_gt           0.0275
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0690P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0756
_refine_ls_wR_factor_ref         0.0966
_reflns_Friedel_coverage         0.613
_reflns_Friedel_fraction_full    0.659
_reflns_Friedel_fraction_max     0.596
_reflns_number_gt                8522
_reflns_number_total             8532
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8nj01659c2.cif
_cod_data_source_block           S-1
_cod_depositor_comments
'Adding full bibliography for 1549395--1549396.cif.'
_cod_database_code               1549396
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.703
_shelx_estimated_absorpt_t_max   0.754
_shelx_res_checksum              43002