#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:19:48 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179810 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/06/7010695.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_7010695
loop_
_publ_author_name
'Hughes, Russell P.'
'Lindner, Danielle C.'
'Smith, Jeremy M.'
'Zhang, Donghui'
'Incarvito, Christopher D.'
'Lam, Kin-Chung'
'Liable-Sands, Louise M.'
'Sommer, Roger D.'
'Rheingold, Arnold L.'
_publ_section_title
;
 Water, water, everywhere.† Synthesis and structures of
 perfluoroalkyl rhodium and iridium(III) compounds containing water
 ligands
;
_journal_issue                   15
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2270
_journal_paper_doi               10.1039/b102482p
_journal_year                    2001
_chemical_formula_sum            'C17 H26 F10 O4 P Rh S'
_chemical_formula_weight         650.32
_chemical_name_systematic
; 
? 
;
_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                83.2160(10)
_cell_angle_beta                 85.286(2)
_cell_angle_gamma                82.0550(10)
_cell_formula_units_Z            2
_cell_length_a                   7.9856(2)
_cell_length_b                   10.2371(2)
_cell_length_c                   15.1273(4)
_cell_measurement_temperature    173(2)
_cell_volume                     1213.47(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0215
_diffrn_reflns_av_sigmaI/netI    0.0205
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            7315
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    0.954
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.692
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Difabs
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.780
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             652
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         3.284
_refine_diff_density_min         -1.666
_refine_diff_density_rms         0.114
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.134
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     315
_refine_ls_number_reflns         5461
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.134
_refine_ls_R_factor_all          0.0464
_refine_ls_R_factor_gt           0.0454
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0438P)²+4.4342P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1122
_refine_ls_wR_factor_ref         0.1130
_reflns_number_gt                5334
_reflns_number_total             5461
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b102482p.txt
_cod_data_source_block           rph130
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1213.47(6)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7010695
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.37700(3) 0.25792(3) 0.248169(17) 0.01826(9) Uani 1 1 d . . .
C1 C 0.6402(4) 0.1719(4) 0.2009(2) 0.0255(7) Uani 1 1 d . . .
C2 C 0.5896(5) 0.1169(4) 0.2911(2) 0.0248(7) Uani 1 1 d . . .
C3 C 0.4524(5) 0.0404(4) 0.2837(3) 0.0267(7) Uani 1 1 d . . .
C4 C 0.4058(5) 0.0634(4) 0.1951(3) 0.0250(7) Uani 1 1 d . . .
C5 C 0.5247(5) 0.1433(4) 0.1436(2) 0.0241(7) Uani 1 1 d . . .
C6 C 0.7997(5) 0.2318(5) 0.1753(3) 0.0337(9) Uani 1 1 d . . .
H6A H 0.8899 0.1630 0.1575 0.051 Uiso 1 1 calc R . .
H6B H 0.8330 0.2708 0.2263 0.051 Uiso 1 1 calc R . .
H6C H 0.7809 0.3011 0.1253 0.051 Uiso 1 1 calc R . .
C7 C 0.6948(5) 0.1100(5) 0.3694(3) 0.0362(9) Uani 1 1 d . . .
H7A H 0.7813 0.0321 0.3692 0.054 Uiso 1 1 calc R . .
H7B H 0.6220 0.1028 0.4247 0.054 Uiso 1 1 calc R . .
H7C H 0.7500 0.1904 0.3656 0.054 Uiso 1 1 calc R . .
C8 C 0.3845(6) -0.0553(4) 0.3560(3) 0.0384(10) Uani 1 1 d . . .
H8A H 0.4483 -0.1437 0.3525 0.058 Uiso 1 1 calc R . .
H8B H 0.2645 -0.0589 0.3484 0.058 Uiso 1 1 calc R . .
H8C H 0.3962 -0.0260 0.4143 0.058 Uiso 1 1 calc R . .
C9 C 0.2667(6) 0.0061(4) 0.1581(3) 0.0349(9) Uani 1 1 d . . .
H9A H 0.3109 -0.0810 0.1389 0.052 Uiso 1 1 calc R . .
H9B H 0.2239 0.0655 0.1069 0.052 Uiso 1 1 calc R . .
H9C H 0.1743 -0.0037 0.2042 0.052 Uiso 1 1 calc R . .
C10 C 0.5300(5) 0.1786(5) 0.0441(3) 0.0333(9) Uani 1 1 d . . .
H10A H 0.6055 0.1102 0.0150 0.050 Uiso 1 1 calc R . .
H10B H 0.5723 0.2644 0.0289 0.050 Uiso 1 1 calc R . .
H10C H 0.4157 0.1841 0.0236 0.050 Uiso 1 1 calc R . .
C11 C 0.5104(6) 0.5313(5) 0.1371(3) 0.0378(10) Uani 1 1 d . . .
H11A H 0.5407 0.6210 0.1362 0.057 Uiso 1 1 calc R . .
H11B H 0.4165 0.5335 0.0990 0.057 Uiso 1 1 calc R . .
H11C H 0.6085 0.4726 0.1151 0.057 Uiso 1 1 calc R . .
C12 C 0.6163(6) 0.4895(5) 0.3186(3) 0.0406(10) Uani 1 1 d . . .
H12A H 0.6322 0.5834 0.3137 0.061 Uiso 1 1 calc R . .
H12B H 0.7214 0.4374 0.2977 0.061 Uiso 1 1 calc R . .
H12C H 0.5872 0.4585 0.3810 0.061 Uiso 1 1 calc R . .
C13 C 0.2813(6) 0.6007(4) 0.2807(3) 0.0391(10) Uani 1 1 d . . .
H13A H 0.3299 0.6839 0.2788 0.059 Uiso 1 1 calc R . .
H13B H 0.2325 0.5770 0.3411 0.059 Uiso 1 1 calc R . .
H13C H 0.1924 0.6118 0.2384 0.059 Uiso 1 1 calc R . .
C14 C 0.1859(5) 0.2782(4) 0.3494(2) 0.0256(7) Uani 1 1 d . . .
C15 C 0.2235(5) 0.2800(4) 0.4472(3) 0.0307(8) Uani 1 1 d . . .
C16 C 0.0756(7) 0.2712(6) 0.5187(3) 0.0477(12) Uani 1 1 d . . .
C17 C -0.1407(6) 0.8204(4) 0.1381(3) 0.0377(9) Uani 1 1 d . . .
P1 P 0.44637(13) 0.46961(10) 0.25071(7) 0.0262(2) Uani 1 1 d . . .
F1 F 0.0931(3) 0.1713(3) 0.35180(17) 0.0357(5) Uani 1 1 d . . .
F2 F 0.0675(3) 0.3872(3) 0.33123(16) 0.0351(5) Uani 1 1 d . . .
F3 F 0.3439(4) 0.1800(3) 0.47166(17) 0.0465(7) Uani 1 1 d . . .
F4 F 0.2863(4) 0.3951(3) 0.45439(18) 0.0490(7) Uani 1 1 d . . .
F5 F 0.1253(6) 0.2899(5) 0.5970(2) 0.0808(13) Uani 1 1 d . . .
F6 F 0.0266(5) 0.1524(4) 0.5281(2) 0.0694(10) Uani 1 1 d . . .
F7 F -0.0577(5) 0.3578(4) 0.4997(2) 0.0751(12) Uani 1 1 d . . .
F8 F -0.1300(5) 0.9303(3) 0.0829(3) 0.0701(10) Uani 1 1 d . . .
F9 F -0.0642(5) 0.8331(3) 0.2108(2) 0.0577(8) Uani 1 1 d . . .
F10 F -0.3037(4) 0.8154(3) 0.1628(2) 0.0568(8) Uani 1 1 d . . .
O1 O 0.1752(4) 0.3446(3) 0.16272(18) 0.0290(6) Uani 1 1 d D . .
H1A H 0.106(5) 0.412(3) 0.174(3) 0.036(13) Uiso 1 1 d D . .
H1B H 0.188(7) 0.336(6) 0.1075(11) 0.051(16) Uiso 1 1 d D . .
O2 O -0.1529(5) 0.6770(4) 0.0129(2) 0.0524(10) Uani 1 1 d . . .
O3 O 0.1248(4) 0.6964(4) 0.0620(3) 0.0550(10) Uani 1 1 d . . .
O4 O -0.0676(4) 0.5671(3) 0.1556(2) 0.0336(6) Uani 1 1 d . . .
S1 S -0.04657(12) 0.67343(11) 0.08565(6) 0.0299(2) 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'
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'
S S 0.1246 0.1234 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C14 Rh1 C2 111.62(14) . . ?
C14 Rh1 O1 83.42(13) . . ?
C2 Rh1 O1 156.33(13) . . ?
C14 Rh1 C4 113.30(15) . . ?
C2 Rh1 C4 63.73(14) . . ?
O1 Rh1 C4 93.90(13) . . ?
C14 Rh1 C3 95.58(15) . . ?
C2 Rh1 C3 38.46(14) . . ?
O1 Rh1 C3 125.27(13) . . ?
C4 Rh1 C3 36.81(14) . . ?
C14 Rh1 C5 151.40(15) . . ?
C2 Rh1 C5 63.24(14) . . ?
O1 Rh1 C5 94.64(12) . . ?
C4 Rh1 C5 38.19(13) . . ?
C3 Rh1 C5 62.34(14) . . ?
C14 Rh1 C1 149.98(14) . . ?
C2 Rh1 C1 38.55(13) . . ?
O1 Rh1 C1 125.60(12) . . ?
C4 Rh1 C1 62.48(14) . . ?
C3 Rh1 C1 62.76(14) . . ?
C5 Rh1 C1 36.19(14) . . ?
C14 Rh1 P1 93.82(12) . . ?
C2 Rh1 P1 108.28(11) . . ?
O1 Rh1 P1 88.00(9) . . ?
C4 Rh1 P1 152.87(10) . . ?
C3 Rh1 P1 146.23(11) . . ?
C5 Rh1 P1 114.67(10) . . ?
C1 Rh1 P1 94.65(11) . . ?
C5 C1 C2 107.7(3) . . ?
C5 C1 C6 127.2(3) . . ?
C2 C1 C6 124.7(3) . . ?
C5 C1 Rh1 71.2(2) . . ?
C2 C1 Rh1 67.17(19) . . ?
C6 C1 Rh1 132.7(3) . . ?
C3 C2 C1 107.0(3) . . ?
C3 C2 C7 126.8(3) . . ?
C1 C2 C7 124.0(3) . . ?
C3 C2 Rh1 73.6(2) . . ?
C1 C2 Rh1 74.3(2) . . ?
C7 C2 Rh1 130.9(3) . . ?
C4 C3 C2 107.8(3) . . ?
C4 C3 C8 126.4(4) . . ?
C2 C3 C8 125.6(4) . . ?
C4 C3 Rh1 70.5(2) . . ?
C2 C3 Rh1 67.9(2) . . ?
C8 C3 Rh1 131.2(3) . . ?
C3 C4 C5 108.2(3) . . ?
C3 C4 C9 125.9(4) . . ?
C5 C4 C9 125.6(4) . . ?
C3 C4 Rh1 72.7(2) . . ?
C5 C4 Rh1 72.0(2) . . ?
C9 C4 Rh1 125.0(3) . . ?
C1 C5 C4 108.6(3) . . ?
C1 C5 C10 126.1(3) . . ?
C4 C5 C10 125.2(4) . . ?
C1 C5 Rh1 72.6(2) . . ?
C4 C5 Rh1 69.8(2) . . ?
C10 C5 Rh1 127.4(3) . . ?
F2 C14 F1 103.4(3) . . ?
F2 C14 C15 105.2(3) . . ?
F1 C14 C15 103.9(3) . . ?
F2 C14 Rh1 112.6(2) . . ?
F1 C14 Rh1 107.5(2) . . ?
C15 C14 Rh1 122.3(3) . . ?
F3 C15 F4 107.0(4) . . ?
F3 C15 C14 110.5(3) . . ?
F4 C15 C14 108.2(3) . . ?
F3 C15 C16 106.1(4) . . ?
F4 C15 C16 106.5(4) . . ?
C14 C15 C16 117.9(4) . . ?
F7 C16 F6 107.4(5) . . ?
F7 C16 F5 109.0(5) . . ?
F6 C16 F5 106.6(4) . . ?
F7 C16 C15 112.8(4) . . ?
F6 C16 C15 110.9(4) . . ?
F5 C16 C15 109.9(5) . . ?
F8 C17 F9 107.2(4) . . ?
F8 C17 F10 107.7(4) . . ?
F9 C17 F10 107.0(4) . . ?
F8 C17 S1 111.4(4) . . ?
F9 C17 S1 111.9(3) . . ?
F10 C17 S1 111.4(3) . . ?
C12 P1 C11 106.2(2) . . ?
C12 P1 C13 102.7(2) . . ?
C11 P1 C13 101.5(2) . . ?
C12 P1 Rh1 117.97(17) . . ?
C11 P1 Rh1 107.63(16) . . ?
C13 P1 Rh1 119.03(16) . . ?
O3 S1 O2 116.3(2) . . ?
O3 S1 O4 115.1(2) . . ?
O2 S1 O4 114.1(2) . . ?
O3 S1 C17 104.0(2) . . ?
O2 S1 C17 101.9(2) . . ?
O4 S1 C17 102.8(2) . . ?
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 C14 2.078(4) . ?
Rh1 C2 2.161(4) . ?
Rh1 O1 2.175(3) . ?
Rh1 C4 2.209(4) . ?
Rh1 C3 2.238(4) . ?
Rh1 C5 2.240(4) . ?
Rh1 C1 2.257(3) . ?
Rh1 P1 2.3151(10) . ?
C1 C5 1.397(5) . ?
C1 C2 1.461(5) . ?
C1 C6 1.493(5) . ?
C2 C3 1.451(5) . ?
C2 C7 1.497(5) . ?
C3 C4 1.404(5) . ?
C3 C8 1.499(5) . ?
C4 C5 1.456(5) . ?
C4 C9 1.501(5) . ?
C5 C10 1.504(5) . ?
C11 P1 1.817(4) . ?
C12 P1 1.815(4) . ?
C13 P1 1.816(5) . ?
C14 F2 1.376(4) . ?
C14 F1 1.400(5) . ?
C14 C15 1.536(5) . ?
C15 F3 1.344(5) . ?
C15 F4 1.362(5) . ?
C15 C16 1.539(6) . ?
C16 F7 1.316(6) . ?
C16 F6 1.317(7) . ?
C16 F5 1.322(6) . ?
C17 F8 1.328(5) . ?
C17 F9 1.329(6) . ?
C17 F10 1.331(6) . ?
C17 S1 1.824(5) . ?
O2 S1 1.439(3) . ?
O3 S1 1.430(3) . ?
O4 S1 1.443(3) . ?
