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_4110087
_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_formula_moiety         CrCrFe(C10H8N3)4Cl2.0.965(C2H5)2O.0.035CH2Cl2
_chemical_formula_sum            'C43.9 H41.72 Cl2.07 Cr2 Fe N12 O0.96'
_chemical_formula_weight         986.02
_chemical_name_common            CrCrFe(dpa)4Cl2.0.965Et2O.0.035CH2Cl2
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2007-08-26 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 98.2410(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.0078(9)
_cell_length_b                   15.7414(9)
_cell_length_c                   17.0067(10)
_cell_measurement_reflns_used    20555
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      29.0072
_cell_measurement_theta_min      2.2884
_cell_volume                     4241.2(4)
_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 0.988
_diffrn_measured_fraction_theta_max 0.988
_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           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0265
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            59589
_diffrn_reflns_theta_full        29.03
_diffrn_reflns_theta_max         29.03
_diffrn_reflns_theta_min         1.82
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.023
_exptl_absorpt_correction_T_max  0.8215
_exptl_absorpt_correction_T_min  0.6731
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker-AXS, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.544
_exptl_crystal_description       block
_exptl_crystal_F_000             2024
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.999
_refine_diff_density_min         -0.289
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    undef
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         11177
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      1.031
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0357
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0515P)^2^+2.7891P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0921
_refine_ls_wR_factor_ref         0.0988
_reflns_number_gt                9221
_reflns_number_total             11177
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja076337jsi20070827_103114_2.cif
_cod_data_source_block           xl1
_cod_original_sg_symbol_Hall     '-P 2ybc     '
_cod_original_formula_sum        'C43.90 H41.72 Cl2.07 Cr2 Fe N12 O0.96'
_cod_database_code               4110087