Chiral and kryptoracemic Dy(iii) complexes with field-induced single molecule magnet behavior
Zhang, Ying-Ying; Yu, Jing-Tao; Li, Bo; Li, De-Jing; Gu, Zhi-Gang; Sun, Xiao-Fan; Cai, Hong-Ling; Kostakis, George E.; Peng, Guo; CrystEngComm 20 (2018) 4582–; doi:10.1039/C8CE01052H

data_7231127
_publ_section_title
;
 Chiral and kryptoracemic Dy(iii) complexes with field-induced single
 molecule magnet behavior
;
_journal_issue                   32
_journal_name_full               CrystEngComm
_journal_page_first              4582
_journal_paper_doi               10.1039/C8CE01052H
_journal_volume                  20
_journal_year                    2018
_chemical_formula_moiety         'C30 H30 Dy N7 O9, 2(Cl O4)'
_chemical_formula_sum            'C30 H30 Cl2 Dy N7 O17'
_chemical_formula_weight         994.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-01-18 deposited with the CCDC.
2018-07-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 107.417(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   18.0243(8)
_cell_length_b                   10.3625(4)
_cell_length_c                   20.7752(9)
_cell_measurement_reflns_used    5989
_cell_measurement_temperature    166(2)
_cell_measurement_theta_max      25.24
_cell_measurement_theta_min      2.83
_cell_volume                     3702.4(3)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      166(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.994
_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  0.0605
_diffrn_reflns_av_unetI/netI     0.0849
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            22267
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.360
_diffrn_reflns_theta_min         2.834
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.248
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2014)'
_exptl_crystal_density_diffrn    1.783
_exptl_crystal_description       block
_exptl_crystal_F_000             1980
_exptl_crystal_size_max          0.230
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.534
_refine_diff_density_min         -0.494
_refine_diff_density_rms         0.113
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.414(15)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1095
_refine_ls_number_reflns         11350
_refine_ls_number_restraints     797
_refine_ls_restrained_S_all      1.027
_refine_ls_R_factor_all          0.0772
_refine_ls_R_factor_gt           0.0409
_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^)+(0.0051P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0471
_refine_ls_wR_factor_ref         0.0535
_reflns_Friedel_coverage         0.889
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.996
_reflns_number_gt                8175
_reflns_number_total             11350
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c8ce01052h2.cif
_cod_data_source_block           DyClO4
_cod_depositor_comments
'Adding full bibliography for 7231126--7231127.cif.'
_cod_database_code               7231127
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.626
_shelx_estimated_absorpt_t_max   0.662
_shelx_res_checksum              83365