#------------------------------------------------------------------------------
#$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176774 $
#$URL: svn://www.crystallography.net/cod/cif/2/20/62/2206205.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2206205
loop_
_publ_author_name
'Meijboom, Reinout'
'Muller, Alfred'
'Roodt, Andreas'
_publ_section_title
;
 trans-Carbonylchlorobis[tris(pentafluorophenyl)phosphine)]rhodium(I)
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1283
_journal_page_last               m1285
_journal_paper_doi               10.1107/S1600536805017447
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Rh Cl (C36 F30 P2) (C O)]'
_chemical_formula_moiety         'C37 Cl F30 O P2 Rh'
_chemical_formula_sum            'C37 Cl F30 O P2 Rh'
_chemical_formula_weight         1230.67
_chemical_name_systematic
;
trans-Carbonylchlorobis[tris(pentafluorophenyl)phosphine)]rhodium(I)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                74.95(3)
_cell_angle_beta                 89.49(3)
_cell_angle_gamma                68.79(3)
_cell_formula_units_Z            2
_cell_length_a                   11.232(2)
_cell_length_b                   12.274(3)
_cell_length_c                   16.013(3)
_cell_measurement_reflns_used    843
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      24.2
_cell_measurement_theta_min      2.33
_cell_volume                     1978.6(9)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART-NT (Bruker, 1998)'
_computing_data_reduction        'SAINT-Plus and XPREP (Bruker, 1999)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker SMART CCD 1K area-detector'
_diffrn_measurement_method       ω
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0303
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            13443
_diffrn_reflns_theta_full        28.31
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.32
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.757
_exptl_absorpt_correction_T_max  0.9489
_exptl_absorpt_correction_T_min  0.816
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1998)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.066
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1184
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.07
_refine_diff_density_max         0.524
_refine_diff_density_min         -0.403
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.976
_refine_ls_hydrogen_treatment    none
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         9585
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.976
_refine_ls_R_factor_gt           0.0495
_refine_ls_shift/su_max          0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[σ²(Fo²)+(0.0413P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1058
_reflns_number_gt                5904
_reflns_number_total             9585
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            hg6199.cif
_cod_data_source_block           I
_cod_database_code               2206205
_cod_database_fobs_code          2206205
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_occupancy
_atom_site_type_symbol
Rh -0.02285(3) 0.25349(3) 0.72775(2) 0.03311(10) Uani d 1 Rh
P1 -0.15030(9) 0.45562(9) 0.70226(7) 0.0327(2) Uani d 1 P
P2 0.13240(9) 0.06336(9) 0.76131(6) 0.0331(2) Uani d 1 P
Cl 0.12507(10) 0.31481(9) 0.64066(7) 0.0492(3) Uani d 1 Cl
C -0.1254(4) 0.2024(4) 0.8045(3) 0.0431(10) Uani d 1 C
O -0.1841(3) 0.1666(3) 0.8548(2) 0.0711(10) Uani d 1 O
C11 -0.2391(3) 0.5384(3) 0.5959(2) 0.0366(9) Uani d 1 C
C12 -0.3045(4) 0.6629(4) 0.5736(3) 0.0395(9) Uani d 1 C
C13 -0.3792(4) 0.7272(4) 0.4956(3) 0.0429(10) Uani d 1 C
C14 -0.3920(4) 0.6650(4) 0.4396(3) 0.0498(11) Uani d 1 C
C15 -0.3318(4) 0.5414(4) 0.4592(3) 0.0488(11) Uani d 1 C
C16 -0.2541(4) 0.4796(4) 0.5362(3) 0.0436(10) Uani d 1 C
C21 -0.2826(3) 0.4974(3) 0.7705(2) 0.0330(9) Uani d 1 C
C22 -0.3033(4) 0.5728(3) 0.8250(3) 0.0377(9) Uani d 1 C
C23 -0.4036(4) 0.5927(4) 0.8753(3) 0.0441(10) Uani d 1 C
C24 -0.4904(4) 0.5375(4) 0.8736(3) 0.0434(10) Uani d 1 C
C25 -0.4754(4) 0.4637(4) 0.8194(3) 0.0435(10) Uani d 1 C
C26 -0.3747(4) 0.4463(3) 0.7690(3) 0.0375(9) Uani d 1 C
C31 -0.0437(3) 0.5318(3) 0.7199(2) 0.0341(9) Uani d 1 C
C32 -0.0066(4) 0.6113(3) 0.6565(3) 0.0380(9) Uani d 1 C
C33 0.0857(4) 0.6530(3) 0.6747(3) 0.0404(10) Uani d 1 C
C34 0.1474(3) 0.6131(3) 0.7562(3) 0.0396(10) Uani d 1 C
C35 0.1186(4) 0.5298(4) 0.8198(3) 0.0419(10) Uani d 1 C
C36 0.0237(4) 0.4915(3) 0.8012(2) 0.0356(9) Uani d 1 C
C41 0.1945(3) -0.0043(3) 0.6733(2) 0.0339(9) Uani d 1 C
C42 0.2990(4) -0.1134(4) 0.6877(3) 0.0383(9) Uani d 1 C
C43 0.3390(4) -0.1717(4) 0.6257(3) 0.0445(10) Uani d 1 C
C44 0.2768(4) -0.1209(4) 0.5428(3) 0.0488(11) Uani d 1 C
C45 0.1750(4) -0.0128(4) 0.5251(3) 0.0476(11) Uani d 1 C
C46 0.1330(4) 0.0437(3) 0.5897(3) 0.0384(9) Uani d 1 C
C51 0.0936(3) -0.0635(3) 0.8287(2) 0.0335(9) Uani d 1 C
C52 0.1573(4) -0.1492(4) 0.9047(3) 0.0412(10) Uani d 1 C
C53 0.1133(4) -0.2379(4) 0.9476(3) 0.0468(11) Uani d 1 C
C54 0.0039(4) -0.2438(4) 0.9163(3) 0.0485(11) Uani d 1 C
C55 -0.0609(4) -0.1625(4) 0.8401(3) 0.0481(11) Uani d 1 C
C56 -0.0158(4) -0.0745(3) 0.7982(2) 0.0397(9) Uani d 1 C
C61 0.2665(4) 0.0715(3) 0.8212(3) 0.0399(10) Uani d 1 C
C62 0.3802(4) 0.0737(4) 0.7887(3) 0.0470(11) Uani d 1 C
C63 0.4669(4) 0.1002(4) 0.8316(4) 0.0609(14) Uani d 1 C
C64 0.4402(5) 0.1275(4) 0.9093(3) 0.0642(14) Uani d 1 C
C65 0.3288(5) 0.1279(4) 0.9431(3) 0.0602(13) Uani d 1 C
C66 0.2424(4) 0.1004(4) 0.8995(3) 0.0490(11) Uani d 1 C
F12 -0.2983(2) 0.7264(2) 0.62948(15) 0.0514(6) Uani d 1 F
F13 -0.4378(2) 0.8477(2) 0.47668(17) 0.0675(8) Uani d 1 F
F14 -0.4648(3) 0.7242(2) 0.36372(17) 0.0720(8) Uani d 1 F
F15 -0.3442(3) 0.4811(3) 0.40308(18) 0.0766(9) Uani d 1 F
F16 -0.1958(3) 0.3593(2) 0.55263(17) 0.0638(7) Uani d 1 F
F22 -0.2236(2) 0.6303(2) 0.83042(17) 0.0597(7) Uani d 1 F
F23 -0.4188(2) 0.6658(3) 0.92664(18) 0.0703(8) Uani d 1 F
F24 -0.5884(2) 0.5575(3) 0.92245(16) 0.0652(7) Uani d 1 F
F25 -0.5602(2) 0.4109(2) 0.81502(18) 0.0647(7) Uani d 1 F
F26 -0.3665(2) 0.3777(2) 0.71406(17) 0.0529(6) Uani d 1 F
F32 -0.0572(2) 0.6504(2) 0.57361(15) 0.0569(7) Uani d 1 F
F33 0.1162(2) 0.7331(2) 0.61239(17) 0.0626(7) Uani d 1 F
F34 0.2367(2) 0.6551(2) 0.77336(17) 0.0605(7) Uani d 1 F
F35 0.1802(2) 0.4879(2) 0.89972(16) 0.0638(7) Uani d 1 F
F36 -0.0041(2) 0.4110(2) 0.86417(14) 0.0538(6) Uani d 1 F
F42 0.3606(2) -0.1672(2) 0.76827(15) 0.0495(6) Uani d 1 F
F43 0.4373(2) -0.2804(2) 0.64399(18) 0.0680(8) Uani d 1 F
F44 0.3136(3) -0.1785(3) 0.48161(18) 0.0715(8) Uani d 1 F
F45 0.1110(3) 0.0366(2) 0.44558(16) 0.0680(8) Uani d 1 F
F46 0.0264(2) 0.1441(2) 0.57000(15) 0.0526(6) Uani d 1 F
F52 0.2663(2) -0.1496(2) 0.93902(15) 0.0564(7) Uani d 1 F
F53 0.1804(3) -0.3204(2) 1.02112(16) 0.0688(8) Uani d 1 F
F54 -0.0372(3) -0.3316(2) 0.95732(17) 0.0709(8) Uani d 1 F
F55 -0.1659(3) -0.1689(2) 0.80709(18) 0.0715(8) Uani d 1 F
F56 -0.0798(2) 0.0011(2) 0.72201(15) 0.0530(6) Uani d 1 F
F62 0.4115(2) 0.0480(2) 0.71320(17) 0.0598(7) Uani d 1 F
F63 0.5774(3) 0.0973(3) 0.7990(2) 0.0860(10) Uani d 1 F
F64 0.5248(3) 0.1524(3) 0.9517(2) 0.0963(11) Uani d 1 F
F65 0.3020(3) 0.1523(3) 1.0198(2) 0.0908(10) Uani d 1 F
F66 0.1334(2) 0.1015(2) 0.93481(16) 0.0605(7) Uani d 1 F
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'
O O 0.0106 0.006 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C Rh P2 91.73(13) y
C Rh P1 93.71(13) y
P2 Rh P1 169.38(4) y
C Rh Cl 174.12(13) y
P2 Rh Cl 85.75(5) ?
P1 Rh Cl 87.96(5) ?
C11 P1 C31 107.11(17) ?
C11 P1 C21 98.83(17) ?
C31 P1 C21 106.63(17) ?
C11 P1 Rh 119.18(14) ?
C31 P1 Rh 105.96(12) ?
C21 P1 Rh 118.18(12) ?
C41 P2 C61 108.54(18) ?
C41 P2 C51 97.59(17) ?
C61 P2 C51 107.00(17) ?
C41 P2 Rh 118.76(13) ?
C61 P2 Rh 106.01(13) ?
C51 P2 Rh 118.21(13) ?
O C Rh 176.7(4) y
C12 C11 C16 116.2(4) ?
C12 C11 P1 121.5(3) ?
C16 C11 P1 122.1(3) ?
F12 C12 C11 119.9(3) ?
F12 C12 C13 117.3(4) ?
C11 C12 C13 122.8(4) ?
F13 C13 C14 121.2(4) ?
F13 C13 C12 120.1(4) ?
C14 C13 C12 118.7(4) ?
F14 C14 C13 120.3(4) ?
F14 C14 C15 118.7(4) ?
C13 C14 C15 121.0(4) ?
F15 C15 C14 120.5(4) ?
F15 C15 C16 120.2(4) ?
C14 C15 C16 119.3(4) ?
F16 C16 C15 117.6(4) ?
F16 C16 C11 120.4(4) ?
C15 C16 C11 122.0(4) ?
C22 C21 C26 114.7(4) ?
C22 C21 P1 128.7(3) ?
C26 C21 P1 116.5(3) ?
F22 C22 C23 116.5(4) ?
F22 C22 C21 120.6(3) ?
C23 C22 C21 122.9(4) ?
F23 C23 C22 120.5(4) ?
F23 C23 C24 119.2(4) ?
C22 C23 C24 120.4(4) ?
F24 C24 C25 120.9(4) ?
F24 C24 C23 120.2(4) ?
C25 C24 C23 118.9(4) ?
F25 C25 C26 120.3(4) ?
F25 C25 C24 120.1(4) ?
C26 C25 C24 119.5(4) ?
F26 C26 C25 117.7(3) ?
F26 C26 C21 118.8(4) ?
C25 C26 C21 123.5(4) ?
C36 C31 C32 115.8(3) ?
C36 C31 P1 116.9(3) ?
C32 C31 P1 126.3(3) ?
F32 C32 C33 116.0(3) ?
F32 C32 C31 122.1(3) ?
C33 C32 C31 121.9(4) ?
F33 C33 C34 119.5(3) ?
F33 C33 C32 120.3(4) ?
C34 C33 C32 120.2(4) ?
F34 C34 C33 119.7(4) ?
F34 C34 C35 120.4(4) ?
C33 C34 C35 119.9(3) ?
F35 C35 C34 120.6(3) ?
F35 C35 C36 120.1(3) ?
C34 C35 C36 119.2(3) ?
F36 C36 C35 118.5(3) ?
F36 C36 C31 118.6(3) ?
C35 C36 C31 122.8(3) ?
C46 C41 C42 115.8(4) ?
C46 C41 P2 122.0(3) ?
C42 C41 P2 121.9(3) ?
F42 C42 C43 117.9(4) ?
F42 C42 C41 118.9(3) ?
C43 C42 C41 123.2(4) ?
F43 C43 C42 121.0(4) ?
F43 C43 C44 119.3(4) ?
C42 C43 C44 119.7(4) ?
F44 C44 C45 120.4(4) ?
F44 C44 C43 120.3(4) ?
C45 C44 C43 119.2(4) ?
F45 C45 C44 120.2(4) ?
F45 C45 C46 119.4(4) ?
C44 C45 C46 120.4(4) ?
F46 C46 C45 117.3(4) ?
F46 C46 C41 120.8(4) ?
C45 C46 C41 121.7(4) ?
C52 C51 C56 115.4(3) ?
C52 C51 P2 129.5(3) ?
C56 C51 P2 115.0(3) ?
F52 C52 C53 117.5(3) ?
F52 C52 C51 120.7(3) ?
C53 C52 C51 121.8(4) ?
F53 C53 C54 119.9(4) ?
F53 C53 C52 119.3(4) ?
C54 C53 C52 120.8(4) ?
F54 C54 C53 120.6(4) ?
F54 C54 C55 119.8(4) ?
C53 C54 C55 119.6(4) ?
F55 C55 C54 120.5(4) ?
F55 C55 C56 120.6(4) ?
C54 C55 C56 118.9(4) ?
F56 C56 C55 117.0(3) ?
F56 C56 C51 119.4(3) ?
C55 C56 C51 123.5(4) ?
C62 C61 C66 116.4(4) ?
C62 C61 P2 125.8(3) ?
C66 C61 P2 116.7(3) ?
F62 C62 C63 116.7(4) ?
F62 C62 C61 120.8(4) ?
C63 C62 C61 122.5(5) ?
F63 C63 C62 120.4(5) ?
F63 C63 C64 120.2(4) ?
C62 C63 C64 119.5(5) ?
F64 C64 C65 120.3(5) ?
F64 C64 C63 119.7(5) ?
C65 C64 C63 120.0(4) ?
F65 C65 C64 120.8(4) ?
F65 C65 C66 119.1(5) ?
C64 C65 C66 120.0(5) ?
F66 C66 C65 118.4(4) ?
F66 C66 C61 119.9(4) ?
C65 C66 C61 121.7(5) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Rh C 1.824(4) y
Rh P2 2.2797(14) y
Rh P1 2.2993(14) y
Rh Cl 2.3642(12) y
P1 C11 1.823(4) y
P1 C31 1.828(4) y
P1 C21 1.838(4) y
P2 C41 1.826(4) y
P2 C61 1.839(4) y
P2 C51 1.841(4) y
C O 1.137(5) y
C11 C12 1.382(5) ?
C11 C16 1.383(5) ?
C12 F12 1.347(4) ?
C12 C13 1.384(5) ?
C13 F13 1.334(4) ?
C13 C14 1.357(6) ?
C14 F14 1.343(5) ?
C14 C15 1.368(6) ?
C15 F15 1.340(5) ?
C15 C16 1.383(6) ?
C16 F16 1.335(4) ?
C21 C22 1.389(5) ?
C21 C26 1.393(5) ?
C22 F22 1.341(4) ?
C22 C23 1.366(5) ?
C23 F23 1.334(5) ?
C23 C24 1.378(6) ?
C24 F24 1.330(4) ?
C24 C25 1.378(6) ?
C25 F25 1.343(4) ?
C25 C26 1.369(5) ?
C26 F26 1.349(4) ?
C31 C36 1.388(5) ?
C31 C32 1.389(5) ?
C32 F32 1.341(4) ?
C32 C33 1.376(5) ?
C33 F33 1.345(4) ?
C33 C34 1.364(5) ?
C34 F34 1.341(4) ?
C34 C35 1.371(5) ?
C35 F35 1.341(4) ?
C35 C36 1.374(5) ?
C36 F36 1.337(4) ?
C41 C46 1.388(5) ?
C41 C42 1.390(5) ?
C42 F42 1.350(4) ?
C42 C43 1.352(6) ?
C43 F43 1.350(4) ?
C43 C44 1.383(6) ?
C44 F44 1.331(5) ?
C44 C45 1.364(6) ?
C45 F45 1.345(5) ?
C45 C46 1.379(6) ?
C46 F46 1.338(4) ?
C51 C52 1.381(5) ?
C51 C56 1.390(5) ?
C52 F52 1.344(4) ?
C52 C53 1.377(5) ?
C53 F53 1.350(4) ?
C53 C54 1.364(6) ?
C54 F54 1.340(4) ?
C54 C55 1.368(6) ?
C55 F55 1.332(4) ?
C55 C56 1.375(5) ?
C56 F56 1.346(4) ?
C61 C62 1.381(6) ?
C61 C66 1.388(6) ?
C62 F62 1.340(5) ?
C62 C63 1.374(6) ?
C63 F63 1.334(5) ?
C63 C64 1.374(7) ?
C64 F64 1.337(5) ?
C64 C65 1.358(7) ?
C65 F65 1.344(6) ?
C65 C66 1.385(6) ?
C66 F66 1.341(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_publ_flag
C Rh P1 C11 -111.59(19) y
C Rh P1 C21 8.32(19) y
C Rh P1 C31 127.72(18) y
C Rh P2 C41 127.88(19) y
C Rh P2 C51 10.14(19) y
C Rh P2 C61 -109.79(19) y
