data_4321851
_publ_section_title
;
 Element-Element Bonds. IX.1 Structures of
 Tetrakis(trifluoromethyl)diphosphane and -diarsane: Experimental and
 Theoretical Investigations
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1099
_journal_page_last               1107
_journal_paper_doi               10.1021/ic981218d
_journal_volume                  38
_journal_year                    1999
_chemical_compound_source        'synthesized by J. Grobe and W. Golla'
_chemical_formula_moiety         'C4 F11 P2'
_chemical_formula_structural     '(C F3)4 P2'
_chemical_formula_sum            'C4 F11 P2'
_chemical_formula_weight         337.98
_chemical_melting_point          191
_chemical_name_common
;
tetrakis(trifluoromethyl)diphosphane 
;
_chemical_name_systematic
; 
tetrakis(trifluoromethyl)diphosphane  
;
_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_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_audit_update_record             '98-07-21 updated by O. Mundt'
_cell_angle_alpha                108.580(10)
_cell_angle_beta                 99.660(10)
_cell_angle_gamma                103.290(10)
_cell_formula_units_Z            1
_cell_length_a                   5.297(3)
_cell_length_b                   6.816(2)
_cell_length_c                   8.028(3)
_cell_measurement_reflns_used    30
_cell_measurement_temperature    173(3)
_cell_measurement_theta_max      34.8
_cell_measurement_theta_min      28.5
_cell_volume                     258.09(19)
_computing_cell_refinement       'P3 (Siemens, 1990)'
_computing_data_collection       'P3 (Siemens, 1990)'
_computing_data_reduction        'SHELXL-93 (Sheldrick, 1993)'
_computing_molecular_graphics    'SHELXTL Plus (Siemens, 1989)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(3)
_diffrn_measurement_device       'Siemens P3 diffractometer'
_diffrn_measurement_method       Wyckoff
_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  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0137
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            1173
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.77
_diffrn_standards_decay_%        15
_diffrn_standards_interval_count 98
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.575
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.175
_exptl_crystal_description       cylindric
_exptl_crystal_F_000             162
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .3
_exptl_crystal_size_min          .1
_refine_diff_density_max         0.958
_refine_diff_density_min         -0.661
_refine_diff_density_rms         0.147
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.081
_refine_ls_goodness_of_fit_obs   1.088
_refine_ls_matrix_type           full
_refine_ls_number_parameters     82
_refine_ls_number_reflns         1144
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.125
_refine_ls_restrained_S_obs      1.088
_refine_ls_R_factor_all          0.0755
_refine_ls_R_factor_obs          0.0721
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1469P)²+0.2302P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.2040
_refine_ls_wR_factor_obs         0.1912
_reflns_number_observed          1091
_reflns_number_total             1164
_reflns_observed_criterion       >2sigma(I)
_[local]_cod_data_source_file    ic981218d_1.cif
_[local]_cod_data_source_block   Tetrakis(trifluoromethyl)diphosphane
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1469P)^2^+0.2302P] 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^)+(0.1469P)^2^+0.2302P] 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        258.1(2)
_cod_database_code               4321851
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
P 0.0246(5) 0.0338(5) 0.0288(5) 0.0133(3) 0.0058(3) 0.0092(3)
C1 0.053(2) 0.042(2) 0.036(2) 0.0090(14) -0.005(2) 0.009(2)
C2 0.043(2) 0.060(2) 0.054(2) 0.040(2) 0.013(2) 0.013(2)
F11 0.104(3) 0.077(2) 0.068(2) -0.024(2) -0.012(2) 0.053(2)
F12 0.081(2) 0.075(2) 0.0369(13) 0.0152(12) -0.0152(13) 0.0207(15)
F13 0.099(3) 0.062(2) 0.077(2) 0.017(2) -0.003(2) -0.037(2)
F21 0.088(2) 0.163(4) 0.137(3) 0.122(3) 0.085(2) 0.077(2)
F22 0.068(2) 0.094(2) 0.075(2) 0.065(2) 0.0108(15) 0.022(2)
F23 0.094(2) 0.077(2) 0.088(3) 0.046(2) -0.005(2) -0.037(2)
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
P P 0.33919(14) 0.54519(12) 0.92379(10) 0.0287(4) Uani 1 d . .
C1 C 0.2054(9) 0.2825(6) 0.7193(5) 0.0482(9) Uani 1 d . .
C2 C 0.5623(8) 0.6998(7) 0.8193(6) 0.0478(9) Uani 1 d . .
F11 F 0.3770(8) 0.1797(6) 0.6738(5) 0.0958(14) Uani 1 d . .
F12 F 0.0920(7) 0.3165(5) 0.5751(4) 0.0704(9) Uani 1 d . .
F13 F 0.0105(8) 0.1487(5) 0.7502(5) 0.0961(13) Uani 1 d . .
F21 F 0.7275(8) 0.6047(8) 0.7458(6) 0.0978(14) Uani 1 d . .
F22 F 0.4188(6) 0.7417(5) 0.6924(5) 0.0717(9) Uani 1 d . .
F23 F 0.7122(8) 0.8884(6) 0.9475(5) 0.0975(15) Uani 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C2 P C1 96.3(2) . . ?
C2 P P 96.62(13) . 2_667 ?
C1 P P 97.08(14) . 2_667 ?
F11 C1 F12 107.7(4) . . ?
F11 C1 F13 107.5(4) . . ?
F12 C1 F13 105.9(4) . . ?
F11 C1 P 116.7(3) . . ?
F12 C1 P 110.1(3) . . ?
F13 C1 P 108.5(3) . . ?
F22 C2 F21 107.0(4) . . ?
F22 C2 F23 107.5(4) . . ?
F21 C2 F23 106.8(4) . . ?
F22 C2 P 110.8(3) . . ?
F21 C2 P 115.8(3) . . ?
F23 C2 P 108.6(3) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
P C2 1.880(4) . ?
P C1 1.886(4) . ?
P P 2.246(2) 2_667 ?
C1 F11 1.301(6) . ?
C1 F12 1.325(5) . ?
C1 F13 1.325(6) . ?
C2 F22 1.312(5) . ?
C2 F21 1.313(6) . ?
C2 F23 1.325(5) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C2 P C1 F11 66.4(4) . . . . ?
P P C1 F11 -31.1(4) 2_667 . . . ?
C2 P C1 F12 -56.6(3) . . . . ?
P P C1 F12 -154.2(3) 2_667 . . . ?
C2 P C1 F13 -172.1(3) . . . . ?
P P C1 F13 90.4(3) 2_667 . . . ?
C1 P C2 F22 70.5(3) . . . . ?
P P C2 F22 168.4(3) 2_667 . . . ?
C1 P C2 F21 -51.6(4) . . . . ?
P P C2 F21 46.3(4) 2_667 . . . ?
C1 P C2 F23 -171.7(3) . . . . ?
P P C2 F23 -73.8(3) 2_667 . . . ?
