Remarkable Ln(III)3Fe(III)2 clusters with magnetocaloric effect and slow magnetic relaxation.
Li, Han; Shi, Wei; Niu, Zheng; Zhou, Jing-Min; Xiong, Gang; Li, Lei-Lei; Cheng, Peng; Dalton transactions (Cambridge, England : 2003) 44 (2015) 468–471; doi:10.1039/c4dt02871f

data_7032951
_publ_section_title
;
 Remarkable Ln(III)3Fe(III)2 clusters with magnetocaloric effect and slow
 magnetic relaxation.
;
_journal_issue                   2
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              468
_journal_page_last               471
_journal_paper_doi               10.1039/c4dt02871f
_journal_volume                  44
_journal_year                    2015
_chemical_formula_moiety         'C21 H46 Dy3 Fe2 N9 O26, 0.5(C H4 O)'
_chemical_formula_sum            'C21.5 H48 Dy3 Fe2 N9 O26.5'
_chemical_formula_weight         1455.89
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_date             2014-10-24
_audit_creation_method
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Olex2 1.2
(compiled 2014.09.19 svn.r3010 for OlexSys, GUI svn.r4874)
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_cell_angle_alpha                90.00
_cell_angle_beta                 104.773(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.7598(17)
_cell_length_b                   10.7635(3)
_cell_length_c                   21.2450(6)
_cell_measurement_reflns_used    9874
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      28.7070
_cell_measurement_theta_min      3.4250
_cell_volume                     8349.1(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
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_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_details
;
  1 omega  -54.00   80.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3497    0.0000 -150.0000 134

  2 omega    7.00   60.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3497  -99.0000  150.0000 53

  3 omega    6.00   55.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3497  -99.0000    0.0000 49

  4 omega   68.00   94.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3497  178.0000    0.0000 26

  5 omega   29.00   90.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -       18.3497   19.0000   60.0000 61

  6 omega  -86.00  -48.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185 -178.0000   90.0000 38

  7 omega  -34.00   -3.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185  -77.0000   30.0000 31

  8 omega  -38.00   11.00   1.0000   30.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.8185  -77.0000 -150.0000 49
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0188536000
_diffrn_orient_matrix_UB_12      -0.0049525000
_diffrn_orient_matrix_UB_13      0.0161870000
_diffrn_orient_matrix_UB_21      -0.0040816000
_diffrn_orient_matrix_UB_22      0.0135726000
_diffrn_orient_matrix_UB_23      0.0300524000
_diffrn_orient_matrix_UB_31      -0.0023437000
_diffrn_orient_matrix_UB_32      -0.0643123000
_diffrn_orient_matrix_UB_33      0.0050466000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0632
_diffrn_reflns_av_unetI/netI     0.0545
_diffrn_reflns_limit_h_max       44
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            30181
_diffrn_reflns_theta_full        25.01
_diffrn_reflns_theta_max         25.01
_diffrn_reflns_theta_min         2.94
_diffrn_source                   'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    6.084
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.68856
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
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CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.316
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5616
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.393
_refine_diff_density_min         -1.789
_refine_diff_density_rms         0.204
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         7344
_refine_ls_number_restraints     97
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0518
_refine_ls_R_factor_gt           0.0421
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0483P)^2^+81.0705P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1006
_refine_ls_wR_factor_ref         0.1082
_reflns_number_gt                6261
_reflns_number_total             7344
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02871f2.cif
_cod_data_source_block           Dy3Fe2
_cod_depositor_comments
'Adding full bibliography for 7032951--7032952.cif.'
_cod_original_formula_sum        'C21.50 H48 Dy3 Fe2 N9 O26.50'
_cod_database_code               7032951
_olex2_submission_special_instructions 'No special instructions were received'