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_4346404
_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            'C52 H24 Er2 F26 N4 O10'
_chemical_formula_weight         1693.19
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 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                 94.42(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.277(2)
_cell_length_b                   18.986(4)
_cell_length_c                   13.026(3)
_cell_measurement_temperature    113(2)
_cell_volume                     2780.6(10)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      113(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  ccd
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_sigmaI/netI    0.0255
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28781
_diffrn_reflns_theta_full        27.93
_diffrn_reflns_theta_max         27.93
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    3.147
_exptl_absorpt_correction_T_max  0.7039
_exptl_absorpt_correction_T_min  0.5718
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.022
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1628
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.12
_refine_diff_density_max         0.741
_refine_diff_density_min         -1.483
_refine_diff_density_rms         0.140
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.146
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     425
_refine_ls_number_reflns         6618
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.145
_refine_ls_R_factor_all          0.0270
_refine_ls_R_factor_gt           0.0236
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0378P)^2^+0.3686P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0623
_refine_ls_wR_factor_ref         0.0641
_reflns_number_gt                5942
_reflns_number_total             6618
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b01404_si_002.cif
_cod_data_source_block           5
_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.

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' 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_sg_symbol_H-M      P2(1)/n
_cod_database_code               4346404