First Homoleptic Complexes of Isocyanoferrocene
Mikhail V. Barybin; Thomas C. Holovics; Stephan F. Deplazes; Gerald H. Lushington; Douglas R. Powell; Masaharu Toriyama; Journal of the American Chemical Society 124 (2002) 13668–13669; doi:10.1021/ja028271s

data_4115320
_publ_contact_author
; 
   Prof. Mikhail Barybin 
   Department of Chemistry 
   University of Kansas 
   Rm 2010 Malott Hall
   1251 Wescoe Hall Dr. 
   Lawrence, KS  66045-7582  USA 
;
_publ_contact_author_email       mbarybin@ku.edu
_publ_contact_author_fax         1(785)8645396
_publ_contact_author_phone       1(785)8644090
_publ_section_title
;
 First Homoleptic Complexes of Isocyanoferrocene
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              13668
_journal_page_last               13669
_journal_paper_doi               10.1021/ja028271s
_journal_volume                  124
_journal_year                    2002
_chemical_formula_moiety         '(C66 H54 Cr Fe6 N6), (C H2 Cl2)'
_chemical_formula_sum            'C67 H56 Cl2 Cr Fe6 N6'
_chemical_formula_weight         1403.18
_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                92.226(2)
_cell_angle_beta                 95.533(2)
_cell_angle_gamma                111.283(2)
_cell_formula_units_Z            1
_cell_length_a                   9.7777(11)
_cell_length_b                   10.6494(12)
_cell_length_c                   14.6628(17)
_cell_measurement_reflns_used    4752
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.00
_cell_measurement_theta_min      2.25
_cell_volume                     1411.5(3)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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_measured_fraction_theta_full 0.928
_diffrn_measured_fraction_theta_max 0.871
_diffrn_measurement_device       'Bruker APEX'
_diffrn_measurement_method       '\w scan frames'
_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  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0385
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10507
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         30.02
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0.04
_diffrn_standards_number         138
_exptl_absorpt_coefficient_mu    1.828
_exptl_absorpt_correction_T_max  0.9305
_exptl_absorpt_correction_T_min  0.7113
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, 2000'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.651
_exptl_crystal_density_meas      0
_exptl_crystal_description       plate
_exptl_crystal_F_000             714
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.097
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     409
_refine_ls_number_reflns         7176
_refine_ls_number_restraints     43
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_gt           0.0353
_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^)+(0.0470P)^2^+0.6600P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0833
_refine_ls_wR_factor_ref         0.0884
_reflns_number_gt                5999
_reflns_number_total             7176
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja028271s-3_s1.cif
_cod_data_source_block           02063
_cod_database_code               4115320