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_7039160
_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         'C56 H41 Dy F9 N7 O6,H2 C Cl2'
_chemical_formula_sum            'C57 H43 Cl2 Dy F9 N7 O6'
_chemical_formula_weight         1326.40
_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
_audit_update_record
;
2016-04-28 deposited with the CCDC.
2016-04-29 downloaded from the CCDC.
;
_cell_angle_alpha                90.000
_cell_angle_beta                 108.114(5)
_cell_angle_gamma                90.000
_cell_formula_units_Z            4
_cell_length_a                   12.485(5)
_cell_length_b                   33.593(5)
_cell_length_c                   14.414(5)
_cell_measurement_reflns_used    8650
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.6325
_cell_measurement_theta_min      3.0289
_cell_volume                     5746(3)
_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  0.0275
_diffrn_reflns_av_unetI/netI     0.0357
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       39
_diffrn_reflns_limit_k_min       -39
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            26132
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.03
_exptl_absorpt_coefficient_mu    1.478
_exptl_absorpt_correction_T_max  0.825
_exptl_absorpt_correction_T_min  0.708
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs(Sheldrick,1996)
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.533
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2484
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.089
_refine_diff_density_min         -1.163
_refine_diff_density_rms         0.075
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.127
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     715
_refine_ls_number_reflns         10130
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0481
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0479P)^2^+8.2147P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1143
_refine_ls_wR_factor_ref         0.1198
_reflns_number_gt                8364
_reflns_number_total             10130
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6dt00442c2.cif
_cod_data_source_block           3
_cod_depositor_comments
'Adding full bibliography for 7039158--7039161.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7039160