Local Coordination Geometry Perturbed β-Diketone Dysprosium Single-Ion Magnets.
Zhu, Jing; Wang, Changzheng; Luan, Fang; Liu, Tianqi; Yan, Pengfei; Li, Guangming; Inorganic chemistry 53 (2014) 8895–8901; doi:10.1021/ic500501r

data_4340854
_publ_section_title
;
 Local Coordination Geometry Perturbed \b-Diketone Dysprosium Single-Ion
 Magnets.
;
_journal_issue                   17
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8895
_journal_page_last               8901
_journal_paper_doi               10.1021/ic500501r
_journal_volume                  53
_journal_year                    2014
_chemical_formula_moiety         'C45 H26 Dy F9 N2 O6, 0.02(C H Cl3)'
_chemical_formula_sum            'C45.02 H26.02 Cl0.06 Dy F9 N2 O6'
_chemical_formula_weight         1026.57
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 116.91(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.990(2)
_cell_length_b                   21.213(4)
_cell_length_c                   19.554(6)
_cell_measurement_temperature    293(2)
_cell_volume                     4434.9(19)
_computing_cell_refinement       'Bruker FRAMBO'
_computing_data_collection       'Bruker FRAMBO'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0327
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            32661
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.02
_exptl_absorpt_coefficient_mu    1.774
_exptl_absorpt_correction_T_max  0.794
_exptl_absorpt_correction_T_min  0.646
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs(Sheldrick,1996)
_exptl_crystal_colour            buff
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       strip
_exptl_crystal_F_000             2024.6
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.164
_refine_diff_density_min         -0.768
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     685
_refine_ls_number_reflns         7796
_refine_ls_number_restraints     717
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0386
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0723P)^2^+3.4677P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1129
_refine_ls_wR_factor_ref         0.1182
_reflns_number_gt                6530
_reflns_number_total             7796
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic500501r_si_002.cif
_cod_data_source_block           zj-3
_cod_depositor_comments
'Adding full bibliography for 4340852--4340854.cif.'
_cod_original_cell_volume        4434.9(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4340854