Synthesis, Structure, and Magnetism of Heterobimetallic Trinuclear Complexes {[L2Co2Ln][X]} [Ln = Eu, X = Cl; Ln = Tb, Dy, Ho, X = NO3; LH3= (S)P[N(Me)N=CH-C6H3-2-OH-3-OMe]3]: A 3d-4f Family of Single-Molecule Magnets
Vadapalli Chandrasekhar; Balasubramanian Murugesa Pandian; Jagadese J. Vittal; Rodolphe Clérac; Inorganic Chemistry 48 (2009) 1148–1157; doi:10.1021/ic801905p

data_4301331
_publ_contact_author_address
;Head, Department of Chemistry
Indian Institute of Technology Kanpur
Kanpur 208016
Uttarpradesh
India
;
_publ_contact_author_email       vc@iitk.ac.in
_publ_contact_author_fax         '+91-512-259 7436'
_publ_contact_author_name        'Prof. V. Chandrasekhar'
_publ_contact_author_phone       '+91-512-259 7259'
_publ_section_title
;
Synthesis, Structure, and Magnetism of Heterobimetallic Trinuclear
Complexes {[L2Co2Ln][X]} [Ln = Eu, X = Cl; Ln = Tb, Dy, Ho, X = NO3; LH3=
(S)P[N(Me)N=CH-C6H3-2-OH-3-OMe]3]: A 3d-4f Family of Single-Molecule
Magnets
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1148
_journal_page_last               1157
_journal_paper_doi               10.1021/ic801905p
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C57 H66 Cl7 Co2 Eu N12 O13 P2 S2'
_chemical_formula_weight         1771.25
_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                69.8330(10)
_cell_angle_beta                 88.4610(10)
_cell_angle_gamma                89.6400(10)
_cell_formula_units_Z            2
_cell_length_a                   11.9198(10)
_cell_length_b                   16.3470(13)
_cell_length_c                   19.0057(15)
_cell_measurement_reflns_used    6215
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.25
_cell_measurement_theta_min      2.50
_cell_volume                     3475.0(5)
_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 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0271
_diffrn_reflns_av_sigmaI/netI    0.0541
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            17917
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.03
_exptl_absorpt_coefficient_mu    1.807
_exptl_absorpt_correction_T_max  0.9009
_exptl_absorpt_correction_T_min  0.8371
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    1.693
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1788
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         3.186
_refine_diff_density_min         -1.494
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     871
_refine_ls_number_reflns         12012
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0621
_refine_ls_R_factor_gt           0.0512
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0822P)^2^+3.5651P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1338
_refine_ls_wR_factor_ref         0.1466
_reflns_number_gt                9759
_reflns_number_total             12012
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic801905p_si_001_1.cif
_cod_data_source_block           Co2Eu
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 2017-01-03

The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4301331