Auxiliary ligand field dominated single-molecule magnets of a series of indole-derivative β-diketone mononuclear Dy(iii) complexes.
Dong, Yanping; Yan, Pengfei; Zou, Xiaoyan; Yao, Xu; Hou, Guangfeng; Li, Guangming; Dalton transactions (Cambridge, England : 2003) 45 (2016) 9148–9157; doi:10.1039/c6dt00442c

data_7039158
_publ_section_title
;
 Auxiliary ligand field dominated single-molecule magnets of a series of
 indole-derivative \b-diketone mononuclear Dy(iii) complexes.
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9148
_journal_page_last               9157
_journal_paper_doi               10.1039/c6dt00442c
_journal_volume                  45
_journal_year                    2016
_chemical_formula_moiety         'C52 H41 Dy F9 N5 O6, C2 H3 N'
_chemical_formula_sum            'C54 H44 Dy F9 N6 O6'
_chemical_formula_weight         1206.45
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-03-28 deposited with the CCDC.
2016-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                76.876(5)
_cell_angle_beta                 73.269(5)
_cell_angle_gamma                67.578(5)
_cell_formula_units_Z            2
_cell_length_a                   12.272(5)
_cell_length_b                   12.514(5)
_cell_length_c                   19.660(5)
_cell_measurement_reflns_used    5372
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1439
_cell_measurement_theta_min      3.0881
_cell_volume                     2649.3(17)
_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     0.71069
_diffrn_reflns_av_R_equivalents  0.0764
_diffrn_reflns_av_sigmaI/netI    0.1064
_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       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18477
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.09
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.497
_exptl_absorpt_correction_T_max  0.821
_exptl_absorpt_correction_T_min  0.689
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs(Sheldrick,1996)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.512
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1210
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.13
_refine_diff_density_max         2.496
_refine_diff_density_min         -0.918
_refine_diff_density_rms         0.154
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.082
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     689
_refine_ls_number_reflns         9335
_refine_ls_number_restraints     75
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0957
_refine_ls_R_factor_gt           0.0736
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0934P)^2^+3.4695P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1808
_refine_ls_wR_factor_ref         0.1986
_reflns_number_gt                7288
_reflns_number_total             9335
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00442c2.cif
_cod_data_source_block           1
_cod_depositor_comments
'Adding full bibliography for 7039158--7039161.cif.'
_cod_database_code               7039158