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_4336652
_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_sum            'C200 H199 Cl4 Mn12 N24 O56'
_chemical_formula_weight         4635.91
_chemical_name_systematic
; 
 ? 
;
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_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   21.2540(3)
_cell_length_b                   29.8262(4)
_cell_length_c                   18.3767(2)
_cell_measurement_reflns_used    9196
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.0
_cell_measurement_theta_min      2.0
_cell_volume                     11649.5(3)
_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 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0367
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_diffrn_reflns_limit_l_min       -19
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_diffrn_reflns_theta_full        68.00
_diffrn_reflns_theta_max         68.00
_diffrn_reflns_theta_min         2.55
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.171
_exptl_absorpt_correction_T_max  0.8813
_exptl_absorpt_correction_T_min  0.3776
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.322
_exptl_crystal_density_meas      0
_exptl_crystal_description       diamonds
_exptl_crystal_F_000             4766
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.246
_refine_diff_density_min         -0.365
_refine_diff_density_rms         0.045
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.033(3)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.939
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     829
_refine_ls_number_reflns         20685
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.939
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0428
_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^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1271
_refine_ls_wR_factor_ref         0.1325
_reflns_number_gt                17508
_reflns_number_total             20685
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ic402155h_si_002_1.cif
_cod_data_source_block           mows5
_cod_database_code               4336652