Magnetic Interactions Mediated by Diamagnetic Cations in [Mn18M] (M= Sr2+, Y3+, Cd2+, and Lu3+) Coordination Clusters
Ayuk M. Ako; Boris Burger; Yanhua Lan; Valeriu Mereacre; Rodolphe Clérac; Gernot Buth; Silvia Gómez-Coca; Eliseo Ruiz; Christopher E. Anson; Annie K. Powell; Inorganic Chemistry 52 (2013) 5764–5774; doi:10.1021/ic3025588

data_4334812
_publ_contact_author
; 
'Annie K. Powell'
;
_publ_contact_author_email       annie.powell@kit.edu
_publ_contact_author_phone       '+49 721 608 42135'
_publ_section_title
;
 Magnetic Interactions Mediated by Diamagnetic Cations in [Mn18M] (M=
 Sr2+, Y3+, Cd2+, and Lu3+) Coordination Clusters
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              5764
_journal_page_last               5774
_journal_paper_doi               10.1021/ic3025588
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety
'(C120 H138 Cl0.5 Mn18 N28.5 O44 Sr), 2(Cl), 15(C H4 O)'
_chemical_formula_sum            'C135 H198 Cl2.5 Mn18 N28.5 O59 Sr'
_chemical_formula_weight         4329.38
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           148
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_Hall  '-R 3'
_symmetry_space_group_name_H-M   'R -3 :H'
_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                120.00
_cell_formula_units_Z            3
_cell_length_a                   20.8150(16)
_cell_length_b                   20.8150(16)
_cell_length_c                   35.285(5)
_cell_measurement_reflns_used    5542
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.59
_cell_measurement_theta_min      2.53
_cell_volume                     13240(2)
_computing_cell_refinement       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_collection       'SMART-NT 5.6 (Bruker AXS Inc., 2005)'
_computing_data_reduction        'SAINT+ 6.45 (Bruker AXS Inc., 2003)'
_computing_molecular_graphics    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_publication_material  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_refinement  'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_computing_structure_solution    'SHELXTL 6.14 (BrukerAXS Inc., 2003)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.333
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker SMART Apex'
_diffrn_measurement_method       'CCD area detector'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0599
_diffrn_reflns_av_sigmaI/netI    0.0874
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            12245
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         1.96
_exptl_absorpt_coefficient_mu    1.663
_exptl_absorpt_correction_T_max  0.856
_exptl_absorpt_correction_T_min  0.742
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker AXS Inc., 2005)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.629
_exptl_crystal_description       block
_exptl_crystal_F_000             6630
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_platon_squeeze_details
;
P. van der Sluis & A.L. Spek, Acta Cryst. 1990, A46, 194
;
_refine_diff_density_max         2.061
_refine_diff_density_min         -0.595
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.977
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     354
_refine_ls_number_reflns         5179
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      0.982
_refine_ls_R_factor_all          0.1146
_refine_ls_R_factor_gt           0.0739
_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^)+(0.1367P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2001
_refine_ls_wR_factor_ref         0.2221
_reflns_number_gt                2959
_reflns_number_total             5179
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic3025588_si_002_1.cif
_cod_data_source_block           bb130s
_cod_original_sg_symbol_H-M      'R -3:H'
_cod_database_code               4334812