Tetranuclear Lanthanide (III) Complexes Containing Dimeric Subunits: Single-Molecule Magnet Behavior for the Dy4 Analogue
Vadapalli Chandrasekhar; Sourav Das; Atanu Dey; Sakiat Hossain; Jean-Pascal Sutter; Inorganic Chemistry 52 (2013) 11956–11965; doi:10.1021/ic401652f

data_4336437
_publ_contact_author_address
;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
;
 Tetranuclear Lanthanide (III) Complexes Containing Dimeric Subunits:
 Single-Molecule Magnet Behavior for the Dy4 Analogue
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              11956
_journal_page_last               11965
_journal_paper_doi               10.1021/ic401652f
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety         'C90 H108 Gd4 N12 O28, 2(C H Cl3)'
_chemical_formula_sum            'C92 H110 Cl6 Gd4 N12 O28'
_chemical_formula_weight         2673.62
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   25.250(4)
_cell_length_b                   15.664(2)
_cell_length_c                   27.906(4)
_cell_measurement_reflns_used    9734
_cell_measurement_temperature    273(2)
_cell_measurement_theta_max      23.06
_cell_measurement_theta_min      2.20
_cell_volume                     11037(3)
_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      273(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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  0.1517
_diffrn_reflns_av_sigmaI/netI    0.0921
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            72114
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         4.11
_exptl_absorpt_coefficient_mu    2.593
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6664
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   sadabs
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.609
_exptl_crystal_description       block
_exptl_crystal_F_000             5312
_exptl_crystal_size_max          0.0081
_exptl_crystal_size_mid          0.0053
_exptl_crystal_size_min          0.0035
_refine_diff_density_max         0.991
_refine_diff_density_min         -0.861
_refine_diff_density_rms         0.115
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     657
_refine_ls_number_reflns         9707
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      0.997
_refine_ls_R_factor_all          0.1179
_refine_ls_R_factor_gt           0.0492
_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^)+(0.0393P)^2^+13.0068P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0887
_refine_ls_wR_factor_ref         0.1085
_reflns_number_gt                5555
_reflns_number_total             9707
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic401652f_si_001_3.cif
_cod_data_source_block           Gd4
_cod_database_code               4336437