Influence of lanthanides on spin-relaxation and spin-structure in a family of Fe7Ln4 single molecule magnets
Prodius, Denis; Mereacre, Valeriu; Singh, Prashant; Lan, Yanhua; Mameri, Samir; Johnson, Duane D.; Wernsdorfer, Wolfgang; Anson, Christopher E.; Powell, Annie K.; Journal of Materials Chemistry C 6 (2018) 2862–; doi:10.1039/C8TC00322J

data_7237276
_publ_section_title
;
 Influence of lanthanides on spin-relaxation and spin-structure in a
 family of Fe7Ln4 single molecule magnets
;
_journal_issue                   11
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              2862
_journal_paper_doi               10.1039/C8TC00322J
_journal_volume                  6
_journal_year                    2018
_chemical_formula_moiety         'C65 H133 Fe7 Gd4 N7 O44, N O3, 3.5(C2 H3 N)'
_chemical_formula_sum            'C72 H143.5 Fe7 Gd4 N11.5 O47'
_chemical_formula_weight         2942.43
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2013-03-15 deposited with the CCDC.
2018-03-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 125.406(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   43.357(5)
_cell_length_b                   19.735(2)
_cell_length_c                   30.376(6)
_cell_measurement_reflns_used    9866
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.52
_cell_measurement_theta_min      2.36
_cell_volume                     21185(5)
_computing_cell_refinement       'Apex2 (Bruker AXS Inc., 2005)'
_computing_data_collection       'Apex2 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'Apex2 (Bruker AXS Inc., 2005)'
_computing_molecular_graphics    'Diamond 2.1 (Crystal Impact, 1998)'
_computing_publication_material  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Bruker SMART Apex II'
_diffrn_measurement_method       'CCD area detector'
_diffrn_radiation_monochromator  microfocus
_diffrn_radiation_source         'sealed tube''
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0474
_diffrn_reflns_av_sigmaI/netI    0.0475
_diffrn_reflns_limit_h_max       49
_diffrn_reflns_limit_h_min       -60
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       42
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            107863
_diffrn_reflns_theta_full        29.00
_diffrn_reflns_theta_max         29.72
_diffrn_reflns_theta_min         1.15
_exptl_absorpt_coefficient_mu    3.486
_exptl_absorpt_correction_T_max  0.751
_exptl_absorpt_correction_T_min  0.639
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2008/1 (Bruker AXS Inc., 2008)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.845
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             11760
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.09
_platon_squeeze_details
;
Spek, A.L. (2003), J.Appl.Cryst. 36, 7-13
;
_refine_diff_density_max         2.538
_refine_diff_density_min         -1.128
_refine_diff_density_rms         0.137
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1244
_refine_ls_number_reflns         29758
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.061
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0325
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0233P)^2^+28.8231P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0656
_refine_ls_wR_factor_ref         0.0692
_reflns_number_gt                23970
_reflns_number_total             29758
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c8tc00322j2.cif
_cod_data_source_block           fe7gd4brs
_cod_original_cell_volume        21185(6)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7237276