Sandwich-Type Mixed Tetrapyrrole Rare-Earth Triple-Decker Compounds. Effect of the Coordination Geometry on the Single-Molecule-Magnet Nature
Jinglan Kan; Hailong Wang; Wei Sun; Wei Cao; Jun Tao; Jianzhuang Jiang; Inorganic Chemistry 52 (2013) 8505–8510; doi:10.1021/ic400485y

data_4335534
_publ_contact_author_address
; 
Department of Chemistry, University of
 Science and Technology Beijing, Beijing 
100083, China 
;
_publ_contact_author_email       kanjinglan@163.com
_publ_contact_author_name        'Jianzhuang Jiang'
_publ_section_title
;
 Sandwich-Type Mixed Tetrapyrrole Rare-Earth Triple-Decker Compounds.
 Effect of the Coordination Geometry on the Single-Molecule-Magnet Nature
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8505
_journal_page_last               8510
_journal_paper_doi               10.1021/ic400485y
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety
'C204 H120 Cl4 Dy N20 O16 Y, 4(C H Cl3), 4(O H2)'
_chemical_formula_sum            'C208 H132 Cl16 Dy N20 O20 Y'
_chemical_formula_weight         4049.88
_chemical_name_systematic
; 
 ? 
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_computing_cell_refinement
;CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_data_reduction
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
(compiled Aug 27 2010,11:50:40)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(10)
_diffrn_detector_area_resol_mean 16.2141
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Xcalibur, Eos, Gemini'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_sigmaI/netI    0.0468
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_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            12897
_diffrn_reflns_theta_full        59.98
_diffrn_reflns_theta_max         59.98
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_diffrn_standards_interval_count 0
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_exptl_absorpt_coefficient_mu    4.563
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_exptl_absorpt_correction_T_min  0.7116
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_exptl_absorpt_process_details
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.40 (release 27-08-2010 CrysAlis171 .NET)
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empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.  
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_description       block
_exptl_crystal_F_000             4098
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.827
_refine_diff_density_min         -1.349
_refine_diff_density_rms         0.199
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.009(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.397
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     541
_refine_ls_number_reflns         5502
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.399
_refine_ls_R_factor_all          0.1319
_refine_ls_R_factor_gt           0.1129
_refine_ls_shift/su_max          0.114
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3115
_refine_ls_wR_factor_ref         0.3297
_reflns_number_gt                4355
_reflns_number_total             5502
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic400485y_si_002_1.cif
_cod_data_source_block           3
_cod_original_sg_symbol_Hall     'P4-2n '
_cod_database_code               4335534