Stereoselective Synthesis and Coordination Behavior of Phosphorus-Bridged [1.1]Ferrocenophanes
Imamura, Yuki; Mizuta, Tsutomu; Miyoshi, Katsuhiko; Organometallics 25 (2006) 882–; doi:10.1021/om050809q

data_4074699
_publ_section_title
;
 Stereoselective Synthesis and Coordination Behavior of Phosphorus-Bridged
 [1.1]Ferrocenophanes
;
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              882
_journal_paper_doi               10.1021/om050809q
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C65 H54 Cl5 Fe4 Ni2 P4'
_chemical_formula_sum            'C65 H54 Cl5 Fe4 Ni2 P4'
_chemical_formula_weight         1477.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                95.8830(10)
_cell_angle_beta                 100.2670(10)
_cell_angle_gamma                92.2340(10)
_cell_formula_units_Z            2
_cell_length_a                   10.07600(10)
_cell_length_b                   16.3950(2)
_cell_length_c                   18.0240(3)
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.9
_cell_volume                     2909.40(7)
_computing_cell_refinement       'HKL(Otwinowski, 1997)'
_computing_data_collection       'HKL(Otwinowski, 1997)'
_computing_data_reduction        'HKL(Otwinowski, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.882
_diffrn_measured_fraction_theta_max 0.882
_diffrn_measurement_device_type  'MacScience DIP2030 Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    2.5600
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            12349
_diffrn_reflns_theta_full        27.95
_diffrn_reflns_theta_max         27.95
_diffrn_reflns_theta_min         1.16
_exptl_absorpt_coefficient_mu    1.987
_exptl_absorpt_correction_T_max  0.9072
_exptl_absorpt_correction_T_min  0.6920
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.686
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1498
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.631
_refine_diff_density_min         -0.782
_refine_diff_density_rms         0.149
_refine_ls_extinction_coef       0.00194(16)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.174
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     722
_refine_ls_number_reflns         12349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.174
_refine_ls_R_factor_all          0.0773
_refine_ls_R_factor_gt           0.0540
_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^)+(0.0000P)^2^+20.5420P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1128
_refine_ls_wR_factor_ref         0.1223
_reflns_number_gt                9852
_reflns_number_total             12349
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om050809qsi20050919_081150.cif
_cod_data_source_block           10
_cod_original_sg_symbol_H-M      'P -1   '
_cod_database_code               4074699