Structures, luminescent and magnetic properties of six lanthanide-organic frameworks: observation of slow magnetic relaxation behavior in the DyIII compound.
Hou, Yin-Ling; Xiong, Gang; Shen, Bo; Zhao, Bin; Chen, Zhi; Cui, Jian-Zhong; Dalton transactions (Cambridge, England : 2003) 42 (2013) 3587–3596; doi:10.1039/c2dt32390g

data_7022340
_publ_section_title
;
 Structures, luminescent and magnetic properties of six lanthanide-organic
 frameworks: observation of slow magnetic relaxation behavior in the DyIII
 compound.
;
_journal_issue                   10
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              3587
_journal_page_last               3596
_journal_paper_doi               10.1039/c2dt32390g
_journal_volume                  42
_journal_year                    2013
_chemical_formula_sum            'C45 H38 Ho2 O27.5 S3'
_chemical_formula_weight         1444.79
_chemical_name_systematic
;
?
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.89(3)
_cell_angle_beta                 101.79(3)
_cell_angle_gamma                104.14(3)
_cell_formula_units_Z            2
_cell_length_a                   9.1671(18)
_cell_length_b                   15.520(3)
_cell_length_c                   22.199(4)
_cell_measurement_reflns_used    6312
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.0054
_cell_measurement_theta_min      2.3774
_cell_volume                     2871.4(13)
_computing_cell_refinement
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
;
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_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  0.0618
_diffrn_reflns_av_sigmaI/netI    0.1002
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            17925
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    2.928
_exptl_absorpt_correction_T_max  0.5921
_exptl_absorpt_correction_T_min  0.5921
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.35.15 (release 03-08-2011 CrysAlis171 .NET)
(compiled Aug 3 2011,13:03:54)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.671
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1420
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
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_platon_squeeze_details
;
;
_refine_diff_density_max         4.764
_refine_diff_density_min         -2.195
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
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_refine_ls_number_reflns         10086
_refine_ls_number_restraints     30
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0988
_refine_ls_R_factor_gt           0.0801
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1316P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2018
_refine_ls_wR_factor_ref         0.2142
_reflns_number_gt                7740
_reflns_number_total             10086
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32390g.txt
_cod_data_source_block           6
_cod_original_cell_volume        2871.3(10)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C45 H38 Ho2 O27.50 S3'
_cod_database_code               7022340