Site-selective coordination behaviour of the Py2P—anion: the N–C–P-allylic system as σ- and π-donor in [(PMDETA)Cs{(μ-PPy)Py}]2 and as a μ2-σ-phosphorus-donor in [{Cp(CO)2Fe}2{(μ-P)Py2}][BMe4]
Pfeiffer, Matthias; Stey, Thomas; Jehle, Heinrich; Klüpfel, Bernd; Malisch, Wolfgang; Stalke, Dietmar; Chandrasekhar, Vadapalli; Chemical Communications  (2001) 337–; doi:10.1039/b008662m

data_7114756
_publ_section_title
;
 Site-selective coordination behaviour of the Py2P---anion: the
 N--C--P-allylic system as \s- and \p-donor in [(PMDETA)Cs{(\m-PPy)Py}]2
 and as a \m2-\s-phosphorus-donor in [{Cp(CO)2Fe}2{(\m-P)Py2}][BMe4]
;
_journal_issue                   4
_journal_name_full               'Chemical Communications'
_journal_page_first              337
_journal_paper_doi               10.1039/b008662m
_journal_year                    2001
_chemical_formula_sum            'C19 H31 Cs N5 P'
_chemical_formula_weight         493.37
_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                71.29(3)
_cell_angle_beta                 72.89(3)
_cell_angle_gamma                83.82(2)
_cell_formula_units_Z            2
_cell_length_a                   9.356(3)
_cell_length_b                   10.766(3)
_cell_length_c                   12.775(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      15
_cell_measurement_theta_min      10
_cell_volume                     1164.7(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0170
_diffrn_reflns_av_sigmaI/netI    0.0236
_diffrn_reflns_limit_h_max       1
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3695
_diffrn_reflns_theta_full        22.50
_diffrn_reflns_theta_max         22.50
_diffrn_reflns_theta_min         3.01
_exptl_absorpt_coefficient_mu    1.670
_exptl_absorpt_correction_T_max  0.6342
_exptl_absorpt_correction_T_min  0.5547
_exptl_absorpt_correction_type   semiempiric
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.407
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             500
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.652
_refine_diff_density_min         -0.467
_refine_diff_density_rms         0.066
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.128
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     240
_refine_ls_number_reflns         3041
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.128
_refine_ls_R_factor_all          0.0351
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0279P)^2^+1.1892P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0588
_refine_ls_wR_factor_ref         0.0655
_reflns_number_gt                2714
_reflns_number_total             3041
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b008662m.txt
_cod_data_source_block           comp2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0279P)^2^+1.1892P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0279P)^2^+1.1892P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1164.8(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7114756