#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:24:16 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178649 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/60/4076000.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4076000
loop_
_publ_author_name
'Norman, David W.'
'McDonald, Robert'
'Stryker, Jeffrey M.'
_publ_section_title
;
 Thermally Stable Chromium(III)η3-Allyl Complexes. Direct Structural
 Comparison of Neutral Chromium(II) and Cationic Chromium(III)η3-Allyl
 Redox Isomers
;
_journal_issue                   18
_journal_name_full               Organometallics
_journal_page_first              4461
_journal_paper_doi               10.1021/om050415z
_journal_volume                  24
_journal_year                    2005
_chemical_formula_moiety         'C10 H10 Cr O2, F6 P, 0.5(C4 H10 O2)'
_chemical_formula_sum            'C12 H15 Cr F6 O3 P'
_chemical_formula_weight         404.21
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           63
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-C 2c 2'
_symmetry_space_group_name_H-M   'C m c m'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'manual editing of SHELXL template'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   10.4586(10)
_cell_length_b                   11.5544(11)
_cell_length_c                   26.008(3)
_cell_measurement_reflns_used    2109
_cell_measurement_temperature    193(2)
_cell_measurement_theta_max      24.36
_cell_measurement_theta_min      2.74
_cell_volume                     3142.9(6)
_computing_cell_refinement       'Bruker SAINT (Bruker, 1997)'
_computing_data_collection       'Bruker SMART (Bruker, 1997)'
_computing_data_reduction        'Bruker SAINT (Bruker, 1997)'
_computing_molecular_graphics    'Bruker SHELXTL (Bruker, 1997)'
_computing_publication_material  'Bruker SHELXTL (Bruker, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      193(2)
_diffrn_detector_area_resol_mean 8.192
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'Bruker PLATFORM diffractometer/SMART 1000 CCD area detector'
_diffrn_measurement_method       'ω scans'
_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  0.0442
_diffrn_reflns_av_sigmaI/netI    0.0360
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            7482
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.57
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.902
_exptl_absorpt_correction_T_max  0.9479
_exptl_absorpt_correction_T_min  0.5588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.709
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1632
_exptl_crystal_size_max          0.73
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.691
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.073
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     146
_refine_ls_number_reflns         1740
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0448
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0613P)²+5.3412P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1110
_refine_ls_wR_factor_ref         0.1189
_reflns_number_gt                1425
_reflns_number_total             1740
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            om050415zsi20050525_053205.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3142.9(5)
_cod_database_code               4076000
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x, y, -z+1/2'
'x, -y, -z'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x, y, -z-1/2'
'x, -y, z-1/2'
'-x, y, z'
'-x+1/2, -y+1/2, -z'
'x+1/2, y+1/2, -z-1/2'
'x+1/2, -y+1/2, z-1/2'
'-x+1/2, y+1/2, z'
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cr Cr 0.0000 0.26438(5) 0.40410(2) 0.0245(2) Uani 1 2 d S
O1 O 0.2003(2) 0.1182(2) 0.45722(10) 0.0630(8) Uani 1 1 d .
C1 C 0.1259(3) 0.1708(2) 0.43646(12) 0.0386(7) Uani 1 1 d .
C2 C 0.1150(4) 0.2022(3) 0.33790(13) 0.0582(10) Uani 1 1 d .
H2A H 0.1936 0.2461 0.3297 0.070 Uiso 1 1 calc R
H2B H 0.1245 0.1173 0.3342 0.070 Uiso 1 1 calc R
C3 C 0.0000 0.2498(4) 0.32164(17) 0.0506(13) Uani 1 2 d S
H3 H 0.0000 0.3212 0.2999 0.061 Uiso 1 2 calc SR
C10 C 0.0000 0.3737(3) 0.47167(16) 0.0410(11) Uani 1 2 d S
H10 H 0.0000 0.3473 0.5083 0.049 Uiso 1 2 calc SR
C11 C 0.1086(3) 0.4019(2) 0.44170(13) 0.0425(8) Uani 1 1 d .
H11 H 0.1996 0.3966 0.4532 0.051 Uiso 1 1 calc R
C12 C 0.0670(3) 0.4450(2) 0.39496(12) 0.0417(8) Uani 1 1 d .
H12 H 0.1230 0.4745 0.3667 0.050 Uiso 1 1 calc R
P P 0.0000 -0.16794(10) 0.38844(5) 0.0437(3) Uani 1 2 d S
F1 F -0.0842(12) -0.0624(10) 0.3917(6) 0.163(6) Uani 0.50 1 d P
F2 F 0.0902(9) -0.2743(7) 0.3762(5) 0.140(4) Uani 0.50 1 d P
F3 F -0.1025(5) -0.2472(7) 0.4138(4) 0.090(2) Uani 0.50 1 d P
F4 F 0.1147(10) -0.0906(8) 0.3693(4) 0.094(3) Uani 0.50 1 d P
F5 F 0.0590(8) -0.1554(10) 0.4426(2) 0.160(4) Uani 0.50 1 d P
F6 F -0.0436(7) -0.1847(10) 0.3330(3) 0.161(4) Uani 0.50 1 d P
O1S O 0.3715(6) -0.0125(5) 0.26600(17) 0.0740(18) Uani 0.50 1 d P
C1S C 0.4302(6) 0.0848(5) 0.2500 0.080(2) Uani 1 2 d S
H1SA H 0.4009 0.1494 0.2721 0.096 Uiso 0.50 1 calc PR
H1SB H 0.4009 0.1015 0.2146 0.096 Uiso 0.50 1 calc PR
C2S C 0.2448(7) -0.0272(5) 0.2500 0.0733(18) Uani 1 2 d S
H2SA H 0.2116 -0.1005 0.2636 0.088 Uiso 0.50 1 calc PR
H2SB H 0.2414 -0.0286 0.2123 0.088 Uiso 0.50 1 calc PR
H2SC H 0.1926 0.0370 0.2629 0.088 Uiso 0.50 1 calc PR
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Cr Cr 0.3209 0.6236 '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
C1 Cr C1 87.72(19) . 12
C1 Cr C3 113.38(12) . .
C1 Cr C3 113.38(12) 12 .
C1 Cr C10 88.44(12) . .
C1 Cr C10 88.44(12) 12 .
C3 Cr C10 148.76(16) . .
C1 Cr C11 81.69(12) . .
C1 Cr C11 125.17(13) 12 .
C3 Cr C11 120.22(13) . .
C10 Cr C11 37.98(10) . .
C1 Cr C11 125.17(13) . 12
C1 Cr C11 81.69(12) 12 12
C3 Cr C11 120.22(13) . 12
C10 Cr C11 37.98(10) . 12
C11 Cr C11 62.65(17) . 12
C1 Cr C12 111.38(12) . .
C1 Cr C12 143.44(12) 12 .
C3 Cr C12 88.09(14) . .
C10 Cr C12 62.41(13) . .
C11 Cr C12 36.67(11) . .
C11 Cr C12 61.77(11) 12 .
C1 Cr C12 143.44(12) . 12
C1 Cr C12 111.38(12) 12 12
C3 Cr C12 88.09(14) . 12
C10 Cr C12 62.41(13) . 12
C11 Cr C12 61.77(11) . 12
C11 Cr C12 36.67(11) 12 12
C12 Cr C12 36.90(17) . 12
C1 Cr C2 122.30(14) . 12
C1 Cr C2 77.51(14) 12 12
C3 Cr C2 37.00(12) . 12
C10 Cr C2 144.97(12) . 12
C11 Cr C2 149.83(13) . 12
C11 Cr C2 107.54(15) 12 12
C12 Cr C2 113.17(13) . 12
C12 Cr C2 92.90(13) 12 12
C1 Cr C2 77.51(14) . .
C1 Cr C2 122.30(14) 12 .
C3 Cr C2 37.00(12) . .
C10 Cr C2 144.97(12) . .
C11 Cr C2 107.54(15) . .
C11 Cr C2 149.83(13) 12 .
C12 Cr C2 92.90(13) . .
C12 Cr C2 113.17(14) 12 .
C2 Cr C2 65.6(2) 12 .
O1 C1 Cr 177.3(3) . .
C3 C2 Cr 68.8(2) . .
C2 C3 C2 120.0(5) 12 .
C2 C3 Cr 74.2(2) 12 .
C2 C3 Cr 74.2(2) . .
C11 C10 C11 106.7(4) 12 .
C11 C10 Cr 71.76(19) 12 .
C11 C10 Cr 71.76(19) . .
C12 C11 C10 108.3(3) . .
C12 C11 Cr 72.87(17) . .
C10 C11 Cr 70.26(19) . .
C11 C12 C12 108.30(19) . 12
C11 C12 Cr 70.46(16) . .
C12 C12 Cr 71.55(9) 12 .
F1 P F6 88.9(6) . .
F1 P F5 96.1(7) . .
F6 P F5 173.7(5) . .
F1 P F3 92.9(6) . .
F6 P F3 96.9(5) . .
F5 P F3 86.8(4) . .
F1 P F4 90.2(4) . .
F6 P F4 90.0(5) . .
F5 P F4 86.1(4) . .
F3 P F4 172.5(5) . .
F1 P F2 171.4(7) . .
F6 P F2 83.7(5) . .
F5 P F2 91.1(5) . .
F3 P F2 92.2(4) . .
F4 P F2 85.6(5) . .
C1S O1S C2S 116.2(5) . .
O1S C1S C1S 117.1(4) . 3_655
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr C1 1.901(3) .
Cr C1 1.901(3) 12
Cr C3 2.151(4) .
Cr C10 2.164(4) .
Cr C11 2.184(3) .
Cr C11 2.184(3) 12
Cr C12 2.215(3) .
Cr C12 2.215(3) 12
Cr C2 2.220(3) 12
Cr C2 2.220(3) .
O1 C1 1.125(4) .
C2 C3 1.388(5) .
C3 C2 1.388(5) 12
C10 C11 1.415(4) 12
C10 C11 1.415(4) .
C11 C12 1.384(4) .
C12 C12 1.402(7) 12
P F1 1.506(9) .
P F6 1.524(7) .
P F5 1.546(6) .
P F3 1.557(5) .
P F4 1.576(8) .
P F2 1.582(7) .
O1S C1S 1.347(8) .
O1S C2S 1.399(8) .
C1S C1S 1.460(14) 3_655
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_3
_geom_torsion_site_symmetry_4
C1 Cr C1 O1 -88(6) 12 . .
C3 Cr C1 O1 157(6) . . .
C10 Cr C1 O1 0(6) . . .
C11 Cr C1 O1 38(6) . . .
C11 Cr C1 O1 -10(6) 12 . .
C12 Cr C1 O1 60(6) . . .
C12 Cr C1 O1 36(6) 12 . .
C2 Cr C1 O1 -162(6) 12 . .
C2 Cr C1 O1 148(6) . . .
C1 Cr C2 C3 165.8(3) . . .
C1 Cr C2 C3 86.6(3) 12 . .
C10 Cr C2 C3 -125.6(3) . . .
C11 Cr C2 C3 -117.2(2) . . .
C11 Cr C2 C3 -51.8(4) 12 . .
C12 Cr C2 C3 -83.0(2) . . .
C12 Cr C2 C3 -51.1(3) 12 . .
C2 Cr C2 C3 31.2(3) 12 . .
Cr C2 C3 C2 -60.6(4) . . 12
C1 Cr C3 C2 113.2(2) . . 12
C1 Cr C3 C2 15.2(3) 12 . 12
C10 Cr C3 C2 -115.8(2) . . 12
C11 Cr C3 C2 -152.8(2) . . 12
C11 Cr C3 C2 -78.8(3) 12 . 12
C12 Cr C3 C2 -134.3(2) . . 12
C12 Cr C3 C2 -97.4(2) 12 . 12
C2 Cr C3 C2 128.3(5) . . 12
C1 Cr C3 C2 -15.1(3) . . .
C1 Cr C3 C2 -113.2(2) 12 . .
C10 Cr C3 C2 115.8(2) . . .
C11 Cr C3 C2 78.8(3) . . .
C11 Cr C3 C2 152.8(2) 12 . .
C12 Cr C3 C2 97.4(2) . . .
C12 Cr C3 C2 134.3(2) 12 . .
C2 Cr C3 C2 -128.3(5) 12 . .
C1 Cr C10 C11 -166.2(2) . . 12
C1 Cr C10 C11 -78.5(2) 12 . 12
C3 Cr C10 C11 57.66(18) . . 12
C11 Cr C10 C11 115.3(4) . . 12
C12 Cr C10 C11 78.6(2) . . 12
C12 Cr C10 C11 36.74(19) 12 . 12
C2 Cr C10 C11 -13.0(3) 12 . 12
C2 Cr C10 C11 128.3(2) . . 12
C1 Cr C10 C11 78.5(2) . . .
C1 Cr C10 C11 166.2(2) 12 . .
C3 Cr C10 C11 -57.66(18) . . .
C11 Cr C10 C11 -115.3(4) 12 . .
C12 Cr C10 C11 -36.74(19) . . .
C12 Cr C10 C11 -78.6(2) 12 . .
C2 Cr C10 C11 -128.3(2) 12 . .
C2 Cr C10 C11 13.0(3) . . .
C11 C10 C11 C12 -0.3(4) 12 . .
Cr C10 C11 C12 63.3(2) . . .
C11 C10 C11 Cr -63.7(3) 12 . .
C1 Cr C11 C12 144.4(2) . . .
C1 Cr C11 C12 -134.3(2) 12 . .
C3 Cr C11 C12 32.1(2) . . .
C10 Cr C11 C12 -117.4(3) . . .
C11 Cr C11 C12 -78.6(2) 12 . .
C12 Cr C11 C12 -37.0(2) 12 . .
C2 Cr C11 C12 -1.0(4) 12 . .
C2 Cr C11 C12 70.4(2) . . .
C1 Cr C11 C10 -98.2(2) . . .
C1 Cr C11 C10 -16.9(3) 12 . .
C3 Cr C11 C10 149.53(18) . . .
C11 Cr C11 C10 38.8(2) 12 . .
C12 Cr C11 C10 117.4(3) . . .
C12 Cr C11 C10 80.4(2) 12 . .
C2 Cr C11 C10 116.4(3) 12 . .
C2 Cr C11 C10 -172.2(2) . . .
C10 C11 C12 C12 0.2(3) . . 12
Cr C11 C12 C12 61.90(8) . . 12
C10 C11 C12 Cr -61.7(2) . . .
C1 Cr C12 C11 -38.2(2) . . .
C1 Cr C12 C11 78.9(3) 12 . .
C3 Cr C12 C11 -152.63(19) . . .
C10 Cr C12 C11 38.05(18) . . .
C11 Cr C12 C11 81.3(3) 12 . .
C12 Cr C12 C11 118.01(18) 12 . .
C2 Cr C12 C11 179.4(2) 12 . .
C2 Cr C12 C11 -115.9(2) . . .
C1 Cr C12 C12 -156.22(12) . . 12
C1 Cr C12 C12 -39.08(19) 12 . 12
C3 Cr C12 C12 89.36(5) . . 12
C10 Cr C12 C12 -79.96(7) . . 12
C11 Cr C12 C12 -118.01(18) . . 12
C11 Cr C12 C12 -36.75(12) 12 . 12
C2 Cr C12 C12 61.43(13) 12 . 12
C2 Cr C12 C12 126.06(12) . . 12
C2S O1S C1S C1S -159.0(3) . . 3_655
C11 C12 C12 C11 0.000(1) . 12 12
O1S C1S C1S O1S 40.6(5) . 3_655 3_655
