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_4107508
_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            'C135 H100 F24 Mn4 N31 O4 P4 Re'
_chemical_formula_weight         3206.31
_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                 113.609(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            6
_cell_length_a                   38.945(4)
_cell_length_b                   24.649(2)
_cell_length_c                   17.3178(15)
_cell_measurement_reflns_used    15811
_cell_measurement_temperature    138(2)
_cell_measurement_theta_max      41.504
_cell_measurement_theta_min      4.566
_cell_volume                     15233(2)
_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      138
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_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  0.0861
_diffrn_reflns_av_sigmaI/netI    0.1261
_diffrn_reflns_limit_h_max       40
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            43912
_diffrn_reflns_theta_full        26.41
_diffrn_reflns_theta_max         26.41
_diffrn_reflns_theta_min         1.28
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.243
_exptl_absorpt_correction_T_max  1.0
_exptl_absorpt_correction_T_min  0.7327
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   'Blessing, 1995'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_density_meas      ?
_exptl_crystal_description       parallelpiped
_exptl_crystal_F_000             6360
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.07
_refine_diff_density_max         2.443
_refine_diff_density_min         -1.227
_refine_diff_density_rms         0.178
_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     929
_refine_ls_number_reflns         15811
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.086
_refine_ls_R_factor_all          0.1411
_refine_ls_R_factor_gt           0.0806
_refine_ls_shift/su_max          0.045
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1473P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2244
_refine_ls_wR_factor_ref         0.2585
_reflns_number_gt                9720
_reflns_number_total             15811
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja077527x-file004.cif
_cod_data_source_block           df48f
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'na' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_formula_sum        'C135 H100 F24 Mn4 N31 O4 P4 Re1'
_cod_database_code               4107508