1,1'-Bis(ferrocenylphenylphosphino)ferrocene
Chrzanowski, Lars S. von; Lutz, Martin; Spek, Anthony L.; Acta Crystallographica Section E 63 (2007) m2098–m2098; doi:10.1107/S160053680703262X

data_2214808
_publ_section_title
;
 1,1'-Bis(ferrocenylphenylphosphino)ferrocene
;
_journal_coeditor_code           NC2045
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2098
_journal_page_last               m2098
_journal_paper_doi               10.1107/S160053680703262X
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Fe3 (C5 H5)2 (C16 H13 P)2]'
_chemical_formula_moiety         'C42 H36 Fe3 P2'
_chemical_formula_sum            'C42 H36 Fe3 P2'
_chemical_formula_weight         770.20
_chemical_name_systematic
;
1,1'-Bis(ferrocenylphenylphosphino)ferrocene
;
_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   difmap
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                82.2873(10)
_cell_angle_beta                 89.4928(9)
_cell_angle_gamma                72.8206(9)
_cell_formula_units_Z            1
_cell_length_a                   5.93080(10)
_cell_length_b                   9.5875(2)
_cell_length_c                   15.7529(3)
_cell_measurement_reflns_used    33761
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.02
_cell_volume                     847.58(3)
_computing_cell_refinement
'DENZO (Version 1.11.0; Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1999)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'PLATON (Spek, 2003)'
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF97 (Beurskens <i>et al.</i>,  1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0269
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            19960
_diffrn_reflns_theta_full        27.44
_diffrn_reflns_theta_max         27.44
_diffrn_reflns_theta_min         2.24
_exptl_absorpt_coefficient_mu    1.392
_exptl_absorpt_correction_T_max  0.84
_exptl_absorpt_correction_T_min  0.77
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS routine of PLATON; Spek, 2003)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.509
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             396
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.021
_refine_diff_density_min         -0.372
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         3872
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0326
_refine_ls_R_factor_gt           0.0297
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0331P)^2^+0.7293P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0748
_refine_ls_wR_factor_ref         0.0765
_reflns_number_gt                3567
_reflns_number_total             3872
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            nc2045.cif
_cod_data_source_block           I
_cod_database_code               2214808
_cod_database_fobs_code          2214808