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_7032952
_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 Fe2 Gd3 N9 O26, 0.5(C H4 O)'
_chemical_formula_sum            'C21.5 H48 Fe2 Gd3 N9 O26.5'
_chemical_formula_weight         1440.14
_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)
;
_cell_angle_alpha                90.00
_cell_angle_beta                 104.809(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   37.7638(12)
_cell_length_b                   10.7465(4)
_cell_length_c                   21.2240(8)
_cell_measurement_reflns_used    5420
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      29.1681
_cell_measurement_theta_min      2.9331
_cell_volume                     8327.2(5)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XS (Sheldrick, 2008)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 16.2116
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_details
;
  1 omega    0.00   79.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1935   19.0000   90.0000 79

  2 omega   52.00   88.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1935  178.0000  -90.0000 36

  3 omega  -47.00   27.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -       18.1935  -19.0000  -90.0000 74

  4 omega  -82.00  -41.00   1.0000   90.0000
omega____ theta____ kappa____ phi______ frames
    -      -18.6622 -178.0000    0.0000 41
;
_diffrn_measurement_device_type  'SuperNova, Single source at offset), Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_orient_matrix_UB_11      0.0139105000
_diffrn_orient_matrix_UB_12      0.0344699000
_diffrn_orient_matrix_UB_13      -0.0089804000
_diffrn_orient_matrix_UB_21      -0.0042844000
_diffrn_orient_matrix_UB_22      -0.0299633000
_diffrn_orient_matrix_UB_23      -0.0308320000
_diffrn_orient_matrix_UB_31      -0.0128506000
_diffrn_orient_matrix_UB_32      0.0476527000
_diffrn_orient_matrix_UB_33      -0.0128847000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_limit_h_max       42
_diffrn_reflns_limit_h_min       -44
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            16083
_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    5.495
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.80413
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.21 (release 20-01-2012 CrysAlis171 .NET)
(compiled Jan 23 2012,18:06:46)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.297
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             5568
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.440
_refine_diff_density_min         -1.099
_refine_diff_density_rms         0.167
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.033
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     631
_refine_ls_number_reflns         7331
_refine_ls_number_restraints     64
_refine_ls_restrained_S_all      1.030
_refine_ls_R_factor_all          0.0569
_refine_ls_R_factor_gt           0.0374
_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^)+(0.0243P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0688
_refine_ls_wR_factor_ref         0.0772
_reflns_number_gt                5717
_reflns_number_total             7331
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt02871f2.cif
_cod_data_source_block           Gd3Fe2
_cod_depositor_comments
'Adding full bibliography for 7032951--7032952.cif.'
_cod_original_formula_sum        'C21.50 H48 Fe2 Gd3 N9 O26.50'
_cod_database_code               7032952
_reflns_odcompleteness_completeness 99.73
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     26.32
_olex2_computing_structure_refinement_long 'ShelXL (Sheldrick, 2008)'
_olex2_submission_special_instructions 'No special instructions were received'