Dimeric and Tetrameric Supramolecular Aggregates of Single-Molecule Magnets via Carboxylate Substitution
Andrew M. Mowson; Tu N. Nguyen; Khalil A. Abboud; George Christou; Inorganic Chemistry 52 (2013) 12320–12322; doi:10.1021/ic402155h

data_4336653
_publ_section_title
;
 Dimeric and Tetrameric Supramolecular Aggregates of Single-Molecule
 Magnets via Carboxylate Substitution
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              12320
_journal_page_last               12322
_journal_paper_doi               10.1021/ic402155h
_journal_volume                  52
_journal_year                    2013
_chemical_formula_moiety
'C114 H98 Mn6 N12 O24, 8(C3 H6 O1), 8(C2 H3 N1)'
_chemical_formula_sum            'C154 H170 Mn6 N20 O32'
_chemical_formula_weight         3142.74
_chemical_name_systematic
; 
 ? 
;
_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
_audit_update_record
;
2012-03-07 # Formatted by publCIF
;
_cell_angle_alpha                76.015(1)
_cell_angle_beta                 80.849(1)
_cell_angle_gamma                80.895(1)
_cell_formula_units_Z            1
_cell_length_a                   13.5272(5)
_cell_length_b                   15.9384(5)
_cell_length_c                   17.8515(6)
_cell_measurement_reflns_used    9832
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     3658.3(2)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2 (Bruker, 2008)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.948
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device_type  'Bruker APEX-II DUO'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'multilayer mirror'
_diffrn_radiation_source         'I\mS microsource'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0265
_diffrn_reflns_av_sigmaI/netI    0.0248
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            47081
_diffrn_reflns_theta_full        66.48
_diffrn_reflns_theta_max         66.48
_diffrn_reflns_theta_min         2.57
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.777
_exptl_absorpt_correction_T_max  0.5510
_exptl_absorpt_correction_T_min  0.3022
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.427
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             1640
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_platon_squeeze_details
;
;
_refine_diff_density_max         0.625
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.084
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     703
_refine_ls_number_reflns         12209
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.084
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0337
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0531P)^2^+1.0020P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0934
_refine_ls_wR_factor_ref         0.0955
_reflns_number_gt                10780
_reflns_number_total             12209
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic402155h_si_002_2.cif
_cod_data_source_block           tu71
_cod_database_code               4336653