Introducing a Metal-Metal Multiply Bonded Group as an "Axial Ligand" to Iron: Synthetic Design of a Linear Cr-Cr...Fe Framework
Michael Nippe; John F. Berry; Journal of the American Chemical Society 129 (2007) 12684–12685; doi:10.1021/ja076337j

data_4110086
_publ_contact_author_address
;
Department of Chemistry
University of Wisconsin-Madison
1101 University Ave
Madison, WI  53706
USA
;
_publ_contact_author_email       berry@chem.wisc.edu
_publ_contact_author_fax         608-262-6143
_publ_contact_author_name
;
Berry, John F. 
;
_publ_contact_author_phone       608-262-7534
_publ_section_title
;
 Introducing a Metal-Metal Multiply Bonded Group as an "Axial Ligand" to
 Iron: Synthetic Design of a Linear Cr-Cr...Fe Framework
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              12684
_journal_page_last               12685
_journal_paper_doi               10.1021/ja076337j
_journal_volume                  129
_journal_year                    2007
_chemical_absolute_configuration ad
_chemical_formula_sum            'C41 H34 Cl4 Cr2 Fe N12'
_chemical_formula_weight         996.46
_chemical_name_common            CrCrFe(dpa)4Cl2.CH2Cl2
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           34
_symmetry_cell_setting           orthorhombic
_symmetry_Int_Tables_number      34
_symmetry_space_group_name_Hall  'P 2 -2n'
_symmetry_space_group_name_H-M   'P n n 2'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.8741(5)
_cell_length_b                   14.0942(5)
_cell_length_c                   11.3501(4)
_cell_measurement_reflns_used    15341
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.3705
_cell_measurement_theta_min      2.3039
_cell_volume                     2059.48(13)
_computing_cell_refinement       'SAINT Ver. 6.22, Bruker-AXS, 2003'
_computing_data_collection       'SMART Ver. 5.622, Bruker-AXS, 2003'
_computing_data_reduction        'SAINT Ver. 6.22'
_computing_molecular_graphics    'SHELXTL Ver. 6.10'
_computing_publication_material  'SHELXTL Ver. 6.10'
_computing_structure_refinement  'SHELXTL Ver. 6.10'
_computing_structure_solution    'SHELXTL Ver. 6.10, Bruker-AXS, 2003'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker CCD-1000 area detector'
_diffrn_measurement_method       '0.30\% \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            20531
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.14
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.174
_exptl_absorpt_correction_T_max  0.8344
_exptl_absorpt_correction_T_min  0.6384
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS  (Bruker-AXS, 2003)
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.607
_exptl_crystal_description       block
_exptl_crystal_F_000             1012
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.628
_refine_diff_density_min         -0.306
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.049(17)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.993
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         4208
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.0257
_refine_ls_R_factor_gt           0.0254
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0485P)^2^+1.2465P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0757
_refine_ls_wR_factor_ref         0.0760
_reflns_number_gt                4156
_reflns_number_total             4208
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ja076337jsi20070827_103114_1.cif
_cod_data_source_block           xl
_cod_original_sg_symbol_Hall     'P 2 -2n     '
_cod_original_sg_symbol_H-M      'P n n 2 '
_cod_original_formula_sum        'C41 H34 Cl4 Cr2 Fe1 N12'
_cod_database_code               4110086