Ligand Field Affected Single-Molecule Magnet Behavior of Lanthanide(III) Dinuclear Complexes with an 8-Hydroxyquinoline Schiff Base Derivative as Bridging Ligand.
Wang, Wen-Min; Zhang, Hong-Xia; Wang, Shi-Yu; Shen, Hai-Yun; Gao, Hong-Ling; Cui, Jian-Zhong; Zhao, Bin; Inorganic chemistry 54 (2015) 10610–10622; doi:10.1021/acs.inorgchem.5b01404

data_4346409
_publ_section_title
;
 Ligand Field Affected Single-Molecule Magnet Behavior of Lanthanide(III)
 Dinuclear Complexes with an 8-Hydroxyquinoline Schiff Base Derivative as
 Bridging Ligand.
;
_journal_issue                   22
_journal_name_full               'Inorganic chemistry'
_journal_page_first              10610
_journal_page_last               10622
_journal_paper_doi               10.1021/acs.inorgchem.5b01404
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C79 H46 Dy2 F14 N4 O10'
_chemical_formula_weight         1802.20
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_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
_cell_angle_alpha                68.82(3)
_cell_angle_beta                 86.43(3)
_cell_angle_gamma                76.58(3)
_cell_formula_units_Z            1
_cell_length_a                   11.034(2)
_cell_length_b                   13.209(3)
_cell_length_c                   14.584(3)
_cell_measurement_temperature    113(2)
_cell_volume                     1927.3(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  CCD
_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  0.0250
_diffrn_reflns_av_sigmaI/netI    0.0262
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            22175
_diffrn_reflns_theta_full        27.91
_diffrn_reflns_theta_max         27.91
_diffrn_reflns_theta_min         1.50
_exptl_absorpt_coefficient_mu    2.016
_exptl_absorpt_correction_T_max  0.7939
_exptl_absorpt_correction_T_min  0.6886
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             886
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.931
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.178
_refine_ls_extinction_coef       0.0103(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     524
_refine_ls_number_reflns         9142
_refine_ls_number_restraints     47
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0493
_refine_ls_R_factor_gt           0.0467
_refine_ls_shift/su_max          0.041
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1087P)^2^+0.1451P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1522
_refine_ls_wR_factor_ref         0.1574
_reflns_number_gt                8367
_reflns_number_total             9142
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01404_si_002.cif
_cod_data_source_block           10
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1927.4(7)
_cod_original_sg_symbol_H-M      p-1
_cod_database_code               4346409