A single molecule magnet to single molecule magnet transformation via a solvothermal process: Fe4Dy2 → Fe6Dy3.
Chen, Sihuai; Mereacre, Valeriu; Anson, Christopher E.; Powell, Annie K.; Dalton transactions (Cambridge, England : 2003) 45 (2015) 98–106; doi:10.1039/c5dt03909f

data_7037400
_publ_section_title
;
 A single molecule magnet to single molecule magnet transformation via a
 solvothermal process: Fe4Dy2 \\rightarrow Fe6Dy3.
;
_journal_issue                   1
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              98
_journal_page_last               106
_journal_paper_doi               10.1039/c5dt03909f
_journal_volume                  45
_journal_year                    2015
_chemical_formula_moiety         'C88 H91 Dy3 Fe6 N14 O50, 3(C2 H3 N)'
_chemical_formula_sum            'C94 H100 Dy3 Fe6 N17 O50'
_chemical_formula_weight         3090.50
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014
_audit_update_record
;
2015-10-06 deposited with the CCDC.
2015-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                81.772(5)
_cell_angle_beta                 83.121(5)
_cell_angle_gamma                85.507(5)
_cell_formula_units_Z            2
_cell_length_a                   13.8939(9)
_cell_length_b                   16.7523(12)
_cell_length_c                   24.8472(16)
_cell_measurement_reflns_used    35447
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.80
_cell_measurement_theta_min      1.39
_cell_volume                     5671.5(7)
_computing_cell_refinement       'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_data_collection       'WinXpose 1.6.8 (Stoe & Cie GmbH, 2004)'
_computing_data_reduction        'X-Area 1.38 (Stoe & Cie GmbH, 2006)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 6.667
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Stoe IPDS II'
_diffrn_measurement_method       'area detector, \w-scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0992
_diffrn_reflns_av_unetI/netI     0.1017
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            53918
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.250
_diffrn_reflns_theta_max         25.350
_diffrn_reflns_theta_min         1.577
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.794
_exptl_absorpt_correction_T_max  0.657
_exptl_absorpt_correction_T_min  0.446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
XPREP in SHELXTL 6.14 (BrukerAXS Inc., 2003)
;
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_description       block
_exptl_crystal_F_000             3074
_exptl_crystal_preparation       'Magnetic properties'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent: '
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.180
_refine_diff_density_max         1.977
_refine_diff_density_min         -3.205
_refine_diff_density_rms         0.189
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1530
_refine_ls_number_reflns         20710
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      0.970
_refine_ls_R_factor_all          0.0894
_refine_ls_R_factor_gt           0.0604
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0857P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1545
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14166
_reflns_number_total             20710
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c5dt03909f2.cif
_cod_data_source_block           1271tr
_cod_depositor_comments
'Adding full bibliography for 7037399--7037400.cif.'
_cod_database_code               7037400
_shelx_estimated_absorpt_t_min   0.508
_shelx_estimated_absorpt_t_max   0.633
_shelxl_version_number           2014-3
_shelx_res_checksum              75824