Site-specific ligation of anthracene-1,8-dicarboxylates to an Mn12 core: a route to the controlled functionalisation of single-molecule magnets
Pacchioni, Mirko; Cornia, Andrea; Fabretti, Antonio C.; Zobbi, Laura; Bonacchi, Daniele; Caneschi, Andrea; Chastanet, Guillaume; Gatteschi, Dante; Sessoli, Roberta; Chemical Communications  (2004) 2604–2605; doi:10.1039/b411320a

data_7111469
_publ_section_title
;
 Site-specific ligation of anthracene-1,8-dicarboxylates to an Mn12 core:
 a route to the controlled functionalisation of single-molecule magnets
;
_journal_issue                   22
_journal_name_full               'Chemical Communications'
_journal_page_first              2604
_journal_page_last               2605
_journal_paper_doi               10.1039/b411320a
_journal_year                    2004
_chemical_formula_moiety         'C156 H112 Mn12 O52 S4,8(C H2 Cl2)'
_chemical_formula_sum            'C164 H128 Cl16 Mn12 O52 S4'
_chemical_formula_weight         4285.38
_chemical_name_systematic
;
?
;
_space_group_IT_number           141
_symmetry_cell_setting           tetragonal
_symmetry_Int_Tables_number      141
_symmetry_space_group_name_Hall  '-I 4bd 2'
_symmetry_space_group_name_H-M   'I 41/a m d :2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.0000(18)
_cell_angle_beta                 90.0000(17)
_cell_angle_gamma                90.0000(17)
_cell_formula_units_Z            4
_cell_length_a                   26.2604(12)
_cell_length_b                   26.2604(12)
_cell_length_c                   27.4733(13)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     18945.8(15)
_computing_cell_refinement       'Bruker SMART CCD Software'
_computing_data_collection       'Bruker SMART CCD Software'
_computing_data_reduction        'Bruker SMART CCD Software'
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker AXS SMART 2000'
_diffrn_measurement_method       '\w scan'
_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  0.0752
_diffrn_reflns_av_sigmaI/netI    0.0188
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            68467
_diffrn_reflns_theta_full        23.67
_diffrn_reflns_theta_max         23.67
_diffrn_reflns_theta_min         1.84
_diffrn_standards_decay_%        0.0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_T_max  0.457
_exptl_absorpt_correction_T_min  0.278
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_meas      1.52(4)
_exptl_crystal_density_method
;
flotation in aqueous NaBr, at room temperature;
the reported value was obtained from the experimental
room-temperature result 1.40(4) g/mL and the unit cell volume
at room temperature, 20569(6) Ang.3'
;
_exptl_crystal_description       prism
_exptl_crystal_F_000             8656
_exptl_crystal_size_max          1.30
_exptl_crystal_size_mid          0.80
_exptl_crystal_size_min          0.70
_refine_diff_density_max         1.180
_refine_diff_density_min         -0.774
_refine_diff_density_rms         0.150
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     351
_refine_ls_number_reflns         3758
_refine_ls_number_restraints     72
_refine_ls_restrained_S_all      1.170
_refine_ls_R_factor_all          0.1340
_refine_ls_R_factor_gt           0.1136
_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^)+(0.1792P)^2^+197.7636P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3157
_refine_ls_wR_factor_ref         0.3464
_reflns_number_gt                3047
_reflns_number_total             3758
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b411320asup1.cif
_cod_data_source_block           mn12adc
_cod_original_sg_symbol_H-M      'I 41/amd'
_cod_database_code               7111469