Synthesis and Antiproliferative Effects of [3]Ferrocenophane Transposition Products and Pinacols Obtained from McMurry Cross-Coupling Reactions
Görmen, Meral; Pigeon, Pascal; Hillard, Elizabeth A.; Vessières, Anne; Huché, Michel; Richard, Marie-Aude; McGlinchey, Michael J.; Top, Siden; Jaouen, Gérard; Organometallics 31 (2012) 5856–; doi:10.1021/om300382h

data_4078741
_publ_section_title
;
 Synthesis and Antiproliferative Effects of [3]Ferrocenophane
 Transposition Products and Pinacols Obtained from McMurry Cross-Coupling
 Reactions
;
_journal_issue                   16
_journal_name_full               Organometallics
_journal_page_first              5856
_journal_paper_doi               10.1021/om300382h
_journal_volume                  31
_journal_year                    2012
_chemical_formula_moiety         'C26 H22 Fe1 O1'
_chemical_formula_sum            'C26 H22 Fe O'
_chemical_formula_weight         406.31
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_cell_angle_alpha                90
_cell_angle_beta                 109.949(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.9557(14)
_cell_length_b                   9.4401(8)
_cell_length_c                   17.110(2)
_cell_measurement_reflns_used    151
_cell_measurement_temperature    200
_cell_measurement_theta_max      22
_cell_measurement_theta_min      4
_cell_volume                     1967.0(4)
_computing_cell_refinement       'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 2001).'
_computing_data_reduction        'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_computing_molecular_graphics    'CAMERON (Watkin et al., 1996)'
_computing_publication_material  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_refinement  'CRYSTALS (Betteridge et al., 2003)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      200
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device       'Nonius KappaCCD'
_diffrn_measurement_device_type  Area
_diffrn_measurement_method       '\f & \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.000
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            25121
_diffrn_reflns_theta_full        30.723
_diffrn_reflns_theta_max         32.003
_diffrn_reflns_theta_min         1.719
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.780
_exptl_absorpt_correction_T_max  0.91
_exptl_absorpt_correction_T_min  0.87
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'DENZO/SCALEPACK (Otwinowski & Minor, 1997)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.372
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             848
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.170
_exptl_crystal_size_min          0.120
_refine_diff_density_max         1.34
_refine_diff_density_min         -1.17
_refine_ls_extinction_method     None
_refine_ls_goodness_of_fit_ref   0.8948
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     254
_refine_ls_number_reflns         6770
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_gt           0.0435
_refine_ls_shift/su_max          0.0010289
_refine_ls_shift/su_mean         0.2210578
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
 Method= Modified Sheldrick 
 w=1/[\s^2^(F^2^) + ( 0.04P)^2^ + 1.96P] 
 ,where P=(max(Fo^2^,0) + 2Fc^2^)/3 
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1058
_refine_ls_wR_factor_gt          0.0893
_refine_ls_wR_factor_ref         0.1058
_reflns_limit_h_max              18
_reflns_limit_h_min              -19
_reflns_limit_k_max              14
_reflns_limit_k_min              0
_reflns_limit_l_max              25
_reflns_limit_l_min              0
_reflns_number_gt                4449
_reflns_number_total             6772
_reflns_threshold_expression     I>2.0\s(I)
_oxford_diffrn_Wilson_B_factor   1.82
_oxford_diffrn_Wilson_scale      5.52
_oxford_refine_ls_r_factor_ref   0.0849
_oxford_refine_ls_scale          0.4347(5)
_oxford_reflns_number_all        6770
_oxford_reflns_threshold_expression_ref I>-10.0\s(I)
_cod_data_source_file            om300382h_si_001.cif
_cod_data_source_block           1
_cod_original_sg_symbol_H-M      'P 21/n '
_cod_original_formula_sum        'C26 H22 Fe1 O1'
_cod_database_code               4078741