Synthesis, magnetism and Mössbauer studies of tetranuclear heterometallic {Fe(III)2Ln2}(Ln = Gd, Dy, Tb) complexes: evidence of slow relaxation of magnetization in the terbium analogue.
Bag, Prasenjit; Goura, Joydeb; Mereacre, Valeriu; Novitchi, Ghenadie; Powell, Annie K.; Chandrasekhar, Vadapalli; Dalton transactions (Cambridge, England : 2003) 43 (2014) 16366–16376; doi:10.1039/c4dt01451k

data_7032193
_publ_section_title
;
 Synthesis, magnetism and M\"ossbauer studies of tetranuclear
 heterometallic {Fe(III)2Ln2}(Ln = Gd, Dy, Tb) complexes: evidence of slow
 relaxation of magnetization in the terbium analogue.
;
_journal_issue                   43
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              16366
_journal_page_last               16376
_journal_paper_doi               10.1039/c4dt01451k
_journal_volume                  43
_journal_year                    2014
_chemical_formula_sum            'C78 H96 Cl2 Fe2 Gd2 N10 O34'
_chemical_formula_weight         2214.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                76.953(5)
_cell_angle_beta                 70.139(5)
_cell_angle_gamma                88.562(5)
_cell_formula_units_Z            1
_cell_length_a                   12.285(5)
_cell_length_b                   12.307(5)
_cell_length_c                   15.748(5)
_cell_measurement_reflns_used    2417
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.74
_cell_measurement_theta_min      2.35
_cell_volume                     2178.1(14)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.975
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0389
_diffrn_reflns_av_unetI/netI     0.0840
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            12391
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.41
_exptl_absorpt_coefficient_mu    1.983
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.632382
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1120
_exptl_crystal_size_max          0.11
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.078
_refine_diff_density_max         2.019
_refine_diff_density_min         -2.202
_refine_diff_density_rms         0.211
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           fullcycle
_refine_ls_number_parameters     595
_refine_ls_number_reflns         8353
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0952
_refine_ls_R_factor_gt           0.0668
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0521P)^2^+26.4295P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1443
_refine_ls_wR_factor_ref         0.1868
_reflns_number_gt                6474
_reflns_number_total             8359
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4dt01451k2.cif
_cod_data_source_block           Fe2Gd2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7032193--7032195.cif.
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7032193