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_7043242
_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 Fe2 Ho N5 O14, C2 H3 N'
_chemical_formula_sum            'C44 H57 Fe2 Ho N6 O14'
_chemical_formula_weight         1170.58
_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                 94.818(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.8582(17)
_cell_length_b                   19.684(3)
_cell_length_c                   20.475(3)
_cell_measurement_reflns_used    5505
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.22
_cell_measurement_theta_min      2.53
_cell_volume                     4762.3(12)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'Bruker SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.916
_diffrn_measurement_device_type  'Bruker SMART CCD area detector'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0395
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.916
_diffrn_reflns_number            10883
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.916
_diffrn_reflns_theta_full        25.500
_diffrn_reflns_theta_max         28.335
_diffrn_reflns_theta_min         1.437
_exptl_absorpt_coefficient_mu    2.318
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.783
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs (Sheldrick, 1996)'
_exptl_crystal_colour            'pale red-brown'
_exptl_crystal_density_diffrn    1.633
_exptl_crystal_description       prism
_exptl_crystal_F_000             2376
_exptl_crystal_preparation       ', Magnetic properties'
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.568
_refine_diff_density_min         -0.600
_refine_diff_density_rms         0.104
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     611
_refine_ls_number_reflns         10883
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0304
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0300P)^2^+3.7885P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0668
_refine_ls_wR_factor_ref         0.0740
_reflns_Friedel_coverage         0.000
_reflns_number_gt                9209
_reflns_number_total             10883
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt00949f2.cif
_cod_data_source_block           shelx
_cod_database_code               7043242
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              79462