Synthesis and Magnetochemistry of Heterometallic Triangular FeIII2LnIII (Ln = La, Gd, Tb, Dy, and Ho) and FeIII2YIII Complexes
Singh, Namrata; Das Gupta, Sayak; Butcher, Raymond J.; Christou, George; Dalton Trans.  (2017) –; doi:10.1039/C7DT00949F

data_7043243
_publ_section_title
;
 Synthesis and Magnetochemistry of Heterometallic Triangular FeIII2LnIII
 (Ln = La, Gd, Tb, Dy, and Ho) and FeIII2YIII Complexes
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT00949F
_journal_year                    2017
_chemical_formula_moiety         'C42 H54 Dy Fe2 N5 O14, C2 H3 N '
_chemical_formula_sum            'C44 H57 Dy Fe2 N6 O14'
_chemical_formula_weight         1168.15
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-06 deposited with the CCDC.
2017-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.611(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
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_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      23.594
_cell_measurement_theta_min      2.183
_cell_volume                     4747.3(19)
_computing_cell_refinement       'Bruker Saint'
_computing_data_collection       'Bruker Apex 2'
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_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    SHELXT
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.925
_diffrn_measurement_device_type  'Bruker Apex 2'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.1400
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.925
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_diffrn_reflns_point_group_measured_fraction_max 0.925
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.374
_diffrn_reflns_theta_min         1.439
_exptl_absorpt_coefficient_mu    2.232
_exptl_absorpt_correction_T_max  0.763
_exptl_absorpt_correction_T_min  0.584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_description       prism
_exptl_crystal_F_000             2372
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.16
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
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_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0213P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0817
_refine_ls_wR_factor_ref         0.1063
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6466
_reflns_number_total             10994
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00949f2.cif
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_cod_original_cell_volume        4747.2(18)
_cod_database_code               7043243
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