Synthesis, coordination and catalytic use of 1-(diphenylphosphino)-1'-carbamoylferrocenes with pyridyl-containing N-substituents.
Kühnert, Janett; Dusek, Michal; Demel, Jan; Lang, Heinrich; Stepnicka, Petr; Dalton transactions (Cambridge, England : 2003)  (2007) 2802–2811; doi:10.1039/b701012e

data_7005344
_publ_section_title
;
 Synthesis, coordination and catalytic use of
 1-(diphenylphosphino)-1'-carbamoylferrocenes with pyridyl-containing
 N-substituents.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2802
_journal_page_last               2811
_journal_paper_doi               10.1039/b701012e
_journal_year                    2007
_chemical_formula_moiety         'C30 H27 Fe N2 O P'
_chemical_formula_sum            'C30 H27 Fe N2 O P'
_chemical_formula_weight         518.36
_chemical_name_common
;N-(2-(2-pyridyl)ethyl) 1'-
(diphennylphosphino)ferrocenecarboxamide
;
_chemical_name_systematic
;
N-[2-(2-pyridyl)ethyl] 1'-(diphennylphosphino)ferrocenecarboxamide
;
_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                87.88(2)
_cell_angle_beta                 75.51(4)
_cell_angle_gamma                77.53(2)
_cell_formula_units_Z            2
_cell_length_a                   8.709(4)
_cell_length_b                   11.067(2)
_cell_length_c                   13.459(7)
_cell_measurement_reflns_used    6940
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.50
_cell_measurement_theta_min      2.56
_cell_volume                     1226.1(9)
_computing_cell_refinement
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.30.2 (release 11-05-2006 CrysAlis171 .NET)
;
_computing_data_collection
;
CrysAlis CCD, Oxford Diffraction Ltd.,
Version 1.171.30.2 (release 11-05-2006 CrysAlis171 .NET)
;
_computing_data_reduction
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.30.2 (release 11-05-2006 CrysAlis171 .NET)
;
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare et al., 1999)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector_area_resol_mean 8.3438
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measurement_device_type  'Oxford KM4 CCD diffractometer'
_diffrn_measurement_method       '\w and \p scans to fill the Ewald sphere'
_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  0.0418
_diffrn_reflns_av_sigmaI/netI    0.0724
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16668
_diffrn_reflns_theta_full        26.63
_diffrn_reflns_theta_max         26.63
_diffrn_reflns_theta_min         2.58
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.707
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.404
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.368
_refine_diff_density_min         -0.224
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.882
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     317
_refine_ls_number_reflns         5081
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.882
_refine_ls_R_factor_all          0.0549
_refine_ls_R_factor_gt           0.0308
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0319P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0624
_refine_ls_wR_factor_ref         0.0646
_reflns_number_gt                3273
_reflns_number_total             5081
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b701012e.txt
_cod_data_source_block           jk8c
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7005344