Ferromagnetic Nanoscale Electron Correlation Promoted by Organic Spin-Dependent Delocalization
Martin L. Kirk; David A. Shultz; Robert D. Schmidt; Diana Habel-Rodriguez; Hyoyoung Lee; Junghyun Lee; Journal of the American Chemical Society 131 (2009) 18304–18313; doi:10.1021/ja904648r

data_4105490
_publ_section_title
;
 Ferromagnetic Nanoscale Electron Correlation Promoted by Organic
 Spin-Dependent Delocalization
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              18304
_journal_page_last               18313
_journal_paper_doi               10.1021/ja904648r
_journal_volume                  131
_journal_year                    2009
_chemical_formula_moiety
;
  C56 H66 Co N6 O8, C6 H12, C H2 Cl2, 0.662(C H2 Cl2)
;
_chemical_formula_sum            'C64.32 H80.65 Cl4.65 Co N6 O8'
_chemical_formula_weight         1289.59
_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
_cell_angle_alpha                83.7898(18)
_cell_angle_beta                 84.083(2)
_cell_angle_gamma                81.527(2)
_cell_formula_units_Z            1
_cell_length_a                   8.5888(11)
_cell_length_b                   13.3339(16)
_cell_length_c                   15.1952(19)
_cell_measurement_reflns_used    7464
_cell_measurement_temperature    85(2)
_cell_measurement_theta_max      24.00
_cell_measurement_theta_min      2.41
_cell_volume                     1704.4(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART-APEX'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      85(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0600
_diffrn_reflns_av_sigmaI/netI    0.0471
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            28375
_diffrn_reflns_theta_full        24.03
_diffrn_reflns_theta_max         24.03
_diffrn_reflns_theta_min         2.15
_exptl_absorpt_coefficient_mu    0.489
_exptl_absorpt_correction_T_max  0.9563
_exptl_absorpt_correction_T_min  0.9232
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  Blessing, R. Acta Cryst. (1995) A51 33-38.
  Sheldrick, G.  SADABS (Version 2008/1) Bruker AXS area
  detector absorption and other corrections, University of
  Gottingen, Germany 2008.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.256
_exptl_crystal_description       block
_exptl_crystal_F_000             678.6
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.993
_refine_diff_density_min         -0.503
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         5359
_refine_ls_number_restraints     361
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.1163
_refine_ls_R_factor_gt           0.0798
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1431P)^2^+3.9538P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2260
_refine_ls_wR_factor_ref         0.2610
_reflns_number_gt                3688
_reflns_number_total             5359
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja904648r_si_002.cif
_cod_data_source_block           rse
_cod_database_code               4105490