#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:50:59 +0100 (vie 25 de mar de 2016) $
#$Revision: 179734 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/30/7003086.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_7003086
loop_
_publ_author_name
'Barnes, Nicholas A.'
'Brisdon, Alan K.'
'Brown, F. R. William'
'Cross, Wendy I.'
'Herbert, Christopher J.'
'Pritchard, Robin G.'
'Sadiq, Ghazala'
_publ_section_title
;
 The coordination chemistry of perfluorovinyl substituted phosphine
 ligands, a crystallographic and spectroscopic study.
 Co-crystallisation of both cis- and trans-isomers of
 [PtCl2{PiPr2(CFCF2)}2] within the same unit cell
;
_journal_issue                   1
_journal_name_full               'Dalton Transactions'
_journal_page_first              101
_journal_paper_doi               10.1039/b711825b
_journal_year                    2008
_chemical_formula_moiety         'C29 H20 Cl1 F6 O1 P2 Rh1'
_chemical_formula_sum            'C29 H20 Cl F6 O P2 Rh'
_chemical_formula_weight         698.75
_chemical_name_systematic
;
trans-[RhCl(CO){PPh2(CF=CF2)}2]
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 114.83(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.688(2)
_cell_length_b                   23.638(3)
_cell_length_c                   11.873(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2977.0(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_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  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0544
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5474
_diffrn_reflns_theta_full        24.97
_diffrn_reflns_theta_max         24.97
_diffrn_reflns_theta_min         1.72
_exptl_absorpt_coefficient_mu    0.830
_exptl_absorpt_correction_T_max  0.9216
_exptl_absorpt_correction_T_min  0.8194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
R.H. Blessing, Acta Cryst. (1995), A51, 33-38
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1392
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.499
_refine_diff_density_min         -0.332
_refine_diff_density_rms         0.076
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    fixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     361
_refine_ls_number_reflns         5211
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.1203
_refine_ls_R_factor_gt           0.0601
_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)+(0.0840P)²+1.1243P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1411
_refine_ls_wR_factor_ref         0.1744
_reflns_number_gt                2974
_reflns_number_total             5211
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b711825b.txt
_cod_data_source_block           akb05new
_cod_original_cell_volume        2976.9(8)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7003086
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.33252(6) 0.64384(2) 0.49667(5) 0.0719(2) Uani 1 1 d . . .
Cl1 Cl 0.2942(2) 0.54777(8) 0.4434(2) 0.0918(6) Uani 1 1 d . . .
P1 P 0.3484(2) 0.62300(9) 0.69224(19) 0.0744(5) Uani 1 1 d . . .
P2 P 0.3243(2) 0.66100(9) 0.30301(19) 0.0795(6) Uani 1 1 d . . .
O1 O 0.3661(7) 0.7644(3) 0.5583(6) 0.112(2) Uani 1 1 d . . .
C1 C 0.3549(7) 0.7191(4) 0.5347(7) 0.081(2) Uani 1 1 d . . .
C2 C 0.3723(7) 0.6827(3) 0.7959(7) 0.0728(19) Uani 1 1 d . . .
C3 C 0.2757(8) 0.7083(4) 0.8095(8) 0.097(3) Uani 1 1 d . . .
H3 H 0.1951 0.6931 0.7698 0.116 Uiso 1 1 calc R . .
C4 C 0.2932(10) 0.7562(4) 0.8803(10) 0.115(3) Uani 1 1 d . . .
H4 H 0.2248 0.7730 0.8877 0.138 Uiso 1 1 calc R . .
C5 C 0.4077(11) 0.7786(4) 0.9386(9) 0.106(3) Uani 1 1 d . . .
H5 H 0.4193 0.8108 0.9872 0.127 Uiso 1 1 calc R . .
C6 C 0.5072(10) 0.7545(4) 0.9268(9) 0.111(3) Uani 1 1 d . . .
H6 H 0.5873 0.7701 0.9674 0.133 Uiso 1 1 calc R . .
C7 C 0.4893(8) 0.7063(4) 0.8538(8) 0.095(2) Uani 1 1 d . . .
H7 H 0.5573 0.6901 0.8445 0.113 Uiso 1 1 calc R . .
C8 C 0.2156(9) 0.5864(3) 0.6998(9) 0.085(2) Uani 1 1 d . . .
C9 C 0.1071(9) 0.5816(4) 0.5909(11) 0.114(3) Uani 1 1 d . . .
H9 H 0.1030 0.5967 0.5170 0.137 Uiso 1 1 calc R . .
C10 C 0.0053(14) 0.5538(6) 0.5953(15) 0.127(5) Uani 1 1 d . . .
H10 H -0.0686 0.5514 0.5229 0.153 Uiso 1 1 calc R . .
C11 C 0.0077(16) 0.5317(7) 0.692(2) 0.177(8) Uani 1 1 d . . .
H11 H -0.0617 0.5108 0.6874 0.212 Uiso 1 1 calc R . .
C12 C 0.1075(19) 0.5371(6) 0.8031(18) 0.173(6) Uani 1 1 d . . .
H12 H 0.1059 0.5229 0.8755 0.207 Uiso 1 1 calc R . .
C13 C 0.2180(11) 0.5661(5) 0.8044(11) 0.126(4) Uani 1 1 d . . .
H13 H 0.2897 0.5703 0.8783 0.152 Uiso 1 1 calc R . .
C14 C 0.4795(9) 0.5785(4) 0.7808(8) 0.091(2) Uani 1 1 d . . .
C15 C 0.5660(11) 0.5563(4) 0.7548(10) 0.102(3) Uani 1 1 d . . .
C16 C 0.3171(8) 0.7345(3) 0.2543(7) 0.078(2) Uani 1 1 d . . .
C17 C 0.2055(8) 0.7586(4) 0.1719(8) 0.098(3) Uani 1 1 d . . .
H17 H 0.1324 0.7370 0.1366 0.118 Uiso 1 1 calc R . .
C18 C 0.2042(10) 0.8149(4) 0.1432(10) 0.114(3) Uani 1 1 d . . .
H18 H 0.1287 0.8312 0.0890 0.136 Uiso 1 1 calc R . .
C19 C 0.3092(11) 0.8476(4) 0.1910(12) 0.119(4) Uani 1 1 d . . .
H19 H 0.3066 0.8851 0.1666 0.143 Uiso 1 1 calc R . .
C20 C 0.4193(11) 0.8244(4) 0.2761(11) 0.117(3) Uani 1 1 d . . .
H20 H 0.4912 0.8467 0.3126 0.140 Uiso 1 1 calc R . .
C21 C 0.4234(8) 0.7678(3) 0.3077(9) 0.093(2) Uani 1 1 d . . .
H21 H 0.4982 0.7521 0.3651 0.111 Uiso 1 1 calc R . .
C22 C 0.4566(8) 0.6326(3) 0.2776(7) 0.084(2) Uani 1 1 d . . .
C23 C 0.4852(12) 0.6534(4) 0.1828(9) 0.122(4) Uani 1 1 d . . .
H23 H 0.4359 0.6814 0.1296 0.146 Uiso 1 1 calc R . .
C24 C 0.5879(13) 0.6316(5) 0.1694(10) 0.141(4) Uani 1 1 d . . .
H24 H 0.6076 0.6452 0.1061 0.170 Uiso 1 1 calc R . .
C25 C 0.6607(12) 0.5911(4) 0.2456(11) 0.130(4) Uani 1 1 d . . .
H25 H 0.7294 0.5769 0.2344 0.157 Uiso 1 1 calc R . .
C26 C 0.6338(10) 0.5709(4) 0.3386(9) 0.105(3) Uani 1 1 d . . .
H26 H 0.6834 0.5426 0.3906 0.125 Uiso 1 1 calc R . .
C27 C 0.5336(9) 0.5923(3) 0.3557(7) 0.085(2) Uani 1 1 d . . .
H27 H 0.5174 0.5793 0.4215 0.102 Uiso 1 1 calc R . .
C28 C 0.1889(11) 0.6314(4) 0.1781(9) 0.110(3) Uani 1 1 d . . .
C29 C 0.0846(13) 0.6188(5) 0.1766(12) 0.125(4) Uani 1 1 d . . .
F1 F 0.4938(7) 0.5649(3) 0.8989(6) 0.171(3) Uani 1 1 d . . .
F3 F 0.5758(6) 0.5650(3) 0.6537(7) 0.136(2) Uani 1 1 d . . .
F2 F 0.6654(7) 0.5235(3) 0.8327(8) 0.179(3) Uani 1 1 d . . .
F4 F 0.1992(7) 0.6223(4) 0.0703(6) 0.177(3) Uani 1 1 d . . .
F5 F -0.0172(8) 0.5974(4) 0.0793(7) 0.209(4) Uani 1 1 d . . .
F6 F 0.0488(6) 0.6254(3) 0.2646(8) 0.162(3) Uani 1 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'
H H 0.0000 0.0000 '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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Rh Rh -1.1178 0.9187 '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'
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
C1 Rh1 P2 91.0(3) . . ?
C1 Rh1 P1 90.9(3) . . ?
P2 Rh1 P1 177.02(8) . . ?
C1 Rh1 Cl1 177.5(3) . . ?
P2 Rh1 Cl1 88.76(8) . . ?
P1 Rh1 Cl1 89.44(8) . . ?
C14 P1 C8 103.3(4) . . ?
C14 P1 C2 102.0(4) . . ?
C8 P1 C2 103.2(4) . . ?
C14 P1 Rh1 113.9(3) . . ?
C8 P1 Rh1 116.3(3) . . ?
C2 P1 Rh1 116.2(3) . . ?
C28 P2 C16 101.7(4) . . ?
C28 P2 C22 103.6(5) . . ?
C16 P2 C22 103.2(4) . . ?
C28 P2 Rh1 114.2(4) . . ?
C16 P2 Rh1 117.6(3) . . ?
C22 P2 Rh1 114.7(3) . . ?
O1 C1 Rh1 178.4(8) . . ?
C3 C2 C7 117.9(8) . . ?
C3 C2 P1 122.1(6) . . ?
C7 C2 P1 119.7(6) . . ?
C2 C3 C4 121.7(8) . . ?
C5 C4 C3 120.4(9) . . ?
C4 C5 C6 119.8(9) . . ?
C5 C6 C7 119.9(9) . . ?
C2 C7 C6 120.3(8) . . ?
C13 C8 C9 119.9(9) . . ?
C13 C8 P1 122.7(8) . . ?
C9 C8 P1 117.4(7) . . ?
C10 C9 C8 118.0(12) . . ?
C11 C10 C9 123.2(17) . . ?
C10 C11 C12 122.2(19) . . ?
C11 C12 C13 117.0(15) . . ?
C8 C13 C12 119.5(12) . . ?
C15 C14 F1 112.1(9) . . ?
C15 C14 P1 131.6(8) . . ?
F1 C14 P1 116.3(7) . . ?
F3 C15 C14 123.5(10) . . ?
F2 C15 F3 109.8(10) . . ?
C14 C15 F2 126.5(10) . . ?
C21 C16 C17 119.5(7) . . ?
C21 C16 P2 119.0(6) . . ?
C17 C16 P2 121.4(6) . . ?
C18 C17 C16 118.9(9) . . ?
C19 C18 C17 122.4(9) . . ?
C18 C19 C20 118.9(9) . . ?
C19 C20 C21 120.0(9) . . ?
C16 C21 C20 120.3(8) . . ?
C27 C22 C23 118.7(8) . . ?
C27 C22 P2 120.4(6) . . ?
C23 C22 P2 120.8(7) . . ?
C24 C23 C22 118.7(9) . . ?
C25 C24 C23 121.5(10) . . ?
C24 C25 C26 120.1(11) . . ?
C25 C26 C27 119.8(9) . . ?
C26 C27 C22 121.1(8) . . ?
C29 C28 F4 115.1(10) . . ?
C29 C28 P2 128.5(10) . . ?
F4 C28 P2 116.4(9) . . ?
C28 C29 F6 127.4(12) . . ?
C28 C29 F5 127.0(14) . . ?
F6 C29 F5 105.5(12) . . ?
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
Rh1 C1 1.827(9) . ?
Rh1 P2 2.297(2) . ?
Rh1 P1 2.304(2) . ?
Rh1 Cl1 2.349(2) . ?
P1 C14 1.790(9) . ?
P1 C8 1.812(8) . ?
P1 C2 1.815(8) . ?
P2 C28 1.795(10) . ?
P2 C16 1.823(8) . ?
P2 C22 1.823(9) . ?
O1 C1 1.101(9) . ?
C2 C3 1.349(10) . ?
C2 C7 1.365(11) . ?
C3 C4 1.373(12) . ?
C4 C5 1.332(13) . ?
C5 C6 1.354(12) . ?
C6 C7 1.393(12) . ?
C8 C13 1.321(12) . ?
C8 C9 1.383(13) . ?
C9 C10 1.379(15) . ?
C10 C11 1.25(2) . ?
C11 C12 1.35(2) . ?
C12 C13 1.456(17) . ?
C14 C15 1.287(12) . ?
C14 F1 1.378(9) . ?
C15 F3 1.270(11) . ?
C15 F2 1.380(14) . ?
C16 C21 1.378(10) . ?
C16 C17 1.382(10) . ?
C17 C18 1.372(12) . ?
C18 C19 1.358(13) . ?
C19 C20 1.373(13) . ?
C20 C21 1.385(12) . ?
C22 C27 1.369(10) . ?
C22 C23 1.391(12) . ?
C23 C24 1.376(14) . ?
C24 C25 1.347(13) . ?
C25 C26 1.354(13) . ?
C26 C27 1.368(12) . ?
C28 C29 1.247(15) . ?
C28 F4 1.353(12) . ?
C29 F6 1.288(14) . ?
C29 F5 1.361(12) . ?
