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_7022339
_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 H0.5 Dy2 O27 S3'
_chemical_formula_weight         1394.13
_chemical_name_systematic
;
?
;
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_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.856(17)
_cell_angle_beta                 101.552(12)
_cell_angle_gamma                104.517(12)
_cell_formula_units_Z            2
_cell_length_a                   9.1999(6)
_cell_length_b                   15.578(3)
_cell_length_c                   22.142(5)
_cell_measurement_reflns_used    1747
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      28.8218
_cell_measurement_theta_min      2.3711
_cell_volume                     2882.7(10)
_computing_cell_refinement
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_collection
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
;
_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 0.992
_diffrn_measured_fraction_theta_max 0.992
_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  0.0764
_diffrn_reflns_av_sigmaI/netI    0.1582
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
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_diffrn_reflns_limit_l_min       -22
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_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.38
_exptl_absorpt_coefficient_mu    2.761
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_exptl_absorpt_correction_T_min  0.6082
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CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.34.44 (release 25-10-2010 CrysAlis171 .NET)
(compiled Oct 25 2010,18:11:34)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.606
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1333
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
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_platon_squeeze_details
;
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_refine_diff_density_max         2.002
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_refine_ls_restrained_S_all      0.947
_refine_ls_R_factor_all          0.1055
_refine_ls_R_factor_gt           0.0640
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0298P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1276
_reflns_number_gt                6402
_reflns_number_total             10062
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt32390g.txt
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2882.7(9)
_cod_original_sg_symbol_H-M      P-1
_cod_original_formula_sum        'C45 H0.50 Dy2 O27 S3'
_cod_database_code               7022339