A Redox-Switchable Single-Molecule Magnet Incorporating [Re(CN)7]3-
Danna E. Freedman; David M. Jenkins; Anthony T. Iavarone; Jeffrey R. Long; Journal of the American Chemical Society 130 (2008) 2884–2885; doi:10.1021/ja077527x

data_4107509
_publ_section_title
;
 A Redox-Switchable Single-Molecule Magnet Incorporating [Re(CN)7]3-
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2884
_journal_page_last               2885
_journal_paper_doi               10.1021/ja077527x
_journal_volume                  130
_journal_year                    2008
_chemical_formula_sum            'C129 H100 F30 Mn4 N30 O P5 Re'
_chemical_formula_weight         3217.21
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           12
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_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                 113.491(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   38.414(13)
_cell_length_b                   24.631(8)
_cell_length_c                   17.267(6)
_cell_measurement_reflns_used    6131
_cell_measurement_temperature    173
_cell_measurement_theta_max      36.846
_cell_measurement_theta_min      4.725
_cell_volume                     14984(9)
_computing_cell_refinement       'Bruker SAINT v6.36'
_computing_data_collection       'Bruker SMART v5.054d'
_computing_data_reduction        'Bruker SAINT v6.36'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w/2\q-scans
_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  0.1088
_diffrn_reflns_av_sigmaI/netI    0.1109
_diffrn_reflns_limit_h_max       34
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20818
_diffrn_reflns_theta_full        18.93
_diffrn_reflns_theta_max         18.93
_diffrn_reflns_theta_min         2.09
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.260
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.386637
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            blue
_exptl_crystal_density_diffrn    1.368
_exptl_crystal_description       parrelellepipled
_exptl_crystal_F_000             6204
_exptl_crystal_size_max          .2
_exptl_crystal_size_mid          .1
_exptl_crystal_size_min          .05
_refine_diff_density_max         3.149
_refine_diff_density_min         -1.633
_refine_diff_density_rms         0.214
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.359
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     798
_refine_ls_number_reflns         6131
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.359
_refine_ls_R_factor_all          0.1643
_refine_ls_R_factor_gt           0.1161
_refine_ls_shift/su_max          5.602
_refine_ls_shift/su_mean         0.060
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.2000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3038
_refine_ls_wR_factor_ref         0.3551
_reflns_number_gt                4066
_reflns_number_total             6131
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja077527x-file005.cif
_cod_data_source_block           df108a
_cod_database_code               4107509