A Family of Decamethylmetallocene Charge-Transfer Salt Magnets Using Methyl Tricyanoethylenecarboxylate (MTCE) as the Electron Acceptor
Guangbin Wang; Carla Slebodnick; Ray J. Butcher; Mary C. Tam; T. Daniel Crawford; Gordon T. Yee; Journal of the American Chemical Society 126 (2004) 16890–16895; doi:10.1021/ja0457213

data_4113353
_publ_contact_author_address
;Department of Chemistry (0212)
Virginia Tech
Blacksburg, VA 24061
;
_publ_contact_author_email       gyee@vt.edu
_publ_contact_author_fax         540-231-3255
_publ_contact_author_name        'Yee, Gordon T.'
_publ_contact_author_phone       540-231-3090
_publ_section_title
;
 A Family of Decamethylmetallocene Charge-Transfer Salt Magnets Using
 Methyl Tricyanoethylenecarboxylate (MTCE) as the Electron Acceptor
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              16890
_journal_page_last               16895
_journal_paper_doi               10.1021/ja0457213
_journal_volume                  126
_journal_year                    2004
_chemical_formula_moiety         'C20 H30 Cr, C7 H3 N3 O2'
_chemical_formula_sum            'C27 H33 Cr N3 O2'
_chemical_formula_weight         483.56
_chemical_name_common            '[Cr(Cp*)2][MTCE]'
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           62
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.739(3)
_cell_length_b                   10.7869(19)
_cell_length_c                   15.771(3)
_cell_measurement_reflns_used    2216
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      64.80
_cell_measurement_theta_min      4.08
_cell_volume                     2507.4(8)
_computing_cell_refinement       'CrysAlis (Oxford Diffraction)'
_computing_data_collection       'CrysAlis (Oxford Diffraction)'
_computing_data_reduction        'CrysAlis (Oxford Diffraction)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 CCD
_diffrn_detector_area_resol_mean 4.1570
_diffrn_detector_type            'Oxford Diffraction Onyx CCD'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device       '\k-geometry diffractometer'
_diffrn_measurement_device_type  'Oxford Diffraction PX Ultra'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_sigmaI/netI    0.0362
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            10178
_diffrn_reflns_theta_full        66.59
_diffrn_reflns_theta_max         66.59
_diffrn_reflns_theta_min         4.11
_diffrn_source                   'Enhance (Cu) X-ray Source'
_diffrn_source_current           40
_diffrn_source_voltage           50
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.968
_exptl_absorpt_correction_T_max  .9271
_exptl_absorpt_correction_T_min  .5008
_exptl_absorpt_correction_type   numerical
_exptl_absorpt_process_details   'CrysAlis (Oxford Diffraction)'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.281
_exptl_crystal_description       needle
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.024
_exptl_crystal_size_min          0.020
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.409
_refine_diff_density_rms         0.084
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.171
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     166
_refine_ls_number_reflns         2348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.171
_refine_ls_R_factor_all          0.0744
_refine_ls_R_factor_gt           0.0671
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0847P)^2^+3.1947P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1654
_refine_ls_wR_factor_ref         0.1697
_reflns_number_gt                2122
_reflns_number_total             2348
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja0457213si20040716_114318.cif
_cod_data_source_block           cs493
_cod_original_sg_symbol_H-M      'P n m a '
_cod_database_code               4113353