#------------------------------------------------------------------------------
#$Date: 2016-03-25 08:49:35 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179709 $
#$URL: svn://www.crystallography.net/cod/cif/7/00/12/7001229.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_7001229
loop_
_publ_author_name
'Vicente, José'
'Gil-Rubio, Juan'
'Guerrero-Leal, Juan'
'Bautista, Delia'
_publ_section_title
;
 Synthesis of rhodium(i) and rhodium(iii) perfluoroalkyl complexes from
 [Rh(μ-OH)(COD)]2
;
_journal_issue                   19
_journal_name_full               'Dalton Transactions'
_journal_page_first              3854
_journal_page_last               3866
_journal_paper_doi               10.1039/b822738a
_journal_year                    2009
_chemical_formula_sum            'C41 H39 F3 O P3 Rh'
_chemical_formula_weight         800.54
_chemical_name_systematic
;
?
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   19.3065(11)
_cell_length_b                   10.2522(5)
_cell_length_c                   37.1457(18)
_cell_measurement_reflns_used    8889
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      28.92
_cell_measurement_theta_min      2.31
_cell_volume                     7352.4(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_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      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker SMART APEX CCD'
_diffrn_measurement_method       ω-scan
_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  0.0396
_diffrn_reflns_av_sigmaI/netI    0.0232
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            86841
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         29.09
_diffrn_reflns_theta_min         2.32
_exptl_absorpt_coefficient_mu    0.642
_exptl_absorpt_correction_T_max  0.8987
_exptl_absorpt_correction_T_min  0.8257
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.446
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             3280
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.289
_refine_diff_density_min         -0.354
_refine_diff_density_rms         0.087
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.113
_refine_ls_hydrogen_treatment    'Methyls rigid, others riding'
_refine_ls_matrix_type           full
_refine_ls_number_parameters     445
_refine_ls_number_reflns         9488
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.113
_refine_ls_R_factor_all          0.0416
_refine_ls_R_factor_gt           0.0352
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0411P)²+5.5359P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0821
_refine_ls_wR_factor_ref         0.0849
_reflns_number_gt                8424
_reflns_number_total             9488
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b822738a.txt
_cod_data_source_block           jgl184si
_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_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P bca'
_cod_database_code               7001229
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -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
_atom_site_disorder_assembly
_atom_site_disorder_group
Rh1 Rh 0.530658(7) 0.407520(14) 0.124154(4) 0.01418(5) Uani 1 1 d . . .
P1 P 0.51878(3) 0.48401(5) 0.183010(13) 0.01567(10) Uani 1 1 d . . .
P2 P 0.44917(3) 0.24697(5) 0.105969(13) 0.01686(10) Uani 1 1 d . . .
P3 P 0.62090(3) 0.46819(5) 0.085526(13) 0.01634(10) Uani 1 1 d . . .
C1 C 0.47978(10) 0.5545(2) 0.10885(5) 0.0173(4) Uani 1 1 d . . .
O1 O 0.45159(8) 0.64769(15) 0.10063(4) 0.0242(3) Uani 1 1 d . . .
C2 C 0.59475(10) 0.25625(19) 0.14161(5) 0.0196(4) Uani 1 1 d . . .
F1 F 0.56567(7) 0.16402(12) 0.16378(4) 0.0283(3) Uani 1 1 d . . .
F2 F 0.62347(7) 0.18200(12) 0.11454(3) 0.0274(3) Uani 1 1 d . . .
F3 F 0.65242(6) 0.29375(12) 0.16134(3) 0.0241(3) Uani 1 1 d . . .
C3 C 0.57475(10) 0.6246(2) 0.19174(5) 0.0183(4) Uani 1 1 d . . .
C4 C 0.64636(11) 0.6046(2) 0.19332(5) 0.0242(4) Uani 1 1 d . . .
H4 H 0.6642 0.5183 0.1933 0.029 Uiso 1 1 calc R . .
C5 C 0.69148(12) 0.7093(3) 0.19487(6) 0.0306(5) Uani 1 1 d . . .
H5 H 0.7400 0.6943 0.1960 0.037 Uiso 1 1 calc R . .
C6 C 0.66637(13) 0.8356(3) 0.19485(6) 0.0346(5) Uani 1 1 d . . .
H6 H 0.6975 0.9073 0.1959 0.041 Uiso 1 1 calc R . .
C7 C 0.59540(13) 0.8570(2) 0.19331(6) 0.0301(5) Uani 1 1 d . . .
H7 H 0.5778 0.9436 0.1932 0.036 Uiso 1 1 calc R . .
C8 C 0.54998(11) 0.7517(2) 0.19190(5) 0.0227(4) Uani 1 1 d . . .
H8 H 0.5015 0.7670 0.1910 0.027 Uiso 1 1 calc R . .
C11 C 0.43272(10) 0.53982(19) 0.19757(5) 0.0180(4) Uani 1 1 d . . .
C12 C 0.37506(11) 0.5270(2) 0.17535(5) 0.0210(4) Uani 1 1 d . . .
H12 H 0.3807 0.4941 0.1516 0.025 Uiso 1 1 calc R . .
C13 C 0.30915(11) 0.5616(2) 0.18731(6) 0.0256(4) Uani 1 1 d . . .
H13 H 0.2703 0.5529 0.1718 0.031 Uiso 1 1 calc R . .
C14 C 0.30062(12) 0.6090(2) 0.22208(6) 0.0285(5) Uani 1 1 d . . .
H14 H 0.2558 0.6324 0.2304 0.034 Uiso 1 1 calc R . .
C15 C 0.35733(12) 0.6222(2) 0.24446(6) 0.0263(4) Uani 1 1 d . . .
H15 H 0.3514 0.6548 0.2682 0.032 Uiso 1 1 calc R . .
C16 C 0.42301(11) 0.5880(2) 0.23250(5) 0.0221(4) Uani 1 1 d . . .
H16 H 0.4617 0.5974 0.2481 0.026 Uiso 1 1 calc R . .
C17 C 0.54081(11) 0.3760(2) 0.22033(6) 0.0247(4) Uani 1 1 d . . .
H17A H 0.5898 0.3519 0.2188 0.037 Uiso 1 1 calc R . .
H17B H 0.5122 0.2972 0.2191 0.037 Uiso 1 1 calc R . .
H17C H 0.5322 0.4209 0.2432 0.037 Uiso 1 1 calc R . .
C21 C 0.42225(10) 0.1278(2) 0.13996(6) 0.0210(4) Uani 1 1 d . . .
C22 C 0.41824(12) -0.0060(2) 0.13379(6) 0.0273(5) Uani 1 1 d . . .
H22 H 0.4309 -0.0402 0.1109 0.033 Uiso 1 1 calc R . .
C23 C 0.39589(13) -0.0898(2) 0.16079(7) 0.0349(6) Uani 1 1 d . . .
H23 H 0.3926 -0.1807 0.1561 0.042 Uiso 1 1 calc R . .
C24 C 0.37847(12) -0.0424(3) 0.19424(7) 0.0352(6) Uani 1 1 d . . .
H24 H 0.3628 -0.1002 0.2125 0.042 Uiso 1 1 calc R . .
C25 C 0.38394(11) 0.0900(2) 0.20121(6) 0.0298(5) Uani 1 1 d . . .
H25 H 0.3729 0.1229 0.2244 0.036 Uiso 1 1 calc R . .
C26 C 0.40547(11) 0.1744(2) 0.17426(6) 0.0247(4) Uani 1 1 d . . .
H26 H 0.4089 0.2651 0.1792 0.030 Uiso 1 1 calc R . .
C31 C 0.36552(10) 0.31463(19) 0.09180(5) 0.0177(4) Uani 1 1 d . . .
C32 C 0.30244(11) 0.2802(2) 0.10735(6) 0.0259(4) Uani 1 1 d . . .
H32 H 0.3010 0.2124 0.1248 0.031 Uiso 1 1 calc R . .
C33 C 0.24174(12) 0.3438(2) 0.09769(6) 0.0314(5) Uani 1 1 d . . .
H33 H 0.1991 0.3186 0.1084 0.038 Uiso 1 1 calc R . .
C34 C 0.24298(12) 0.4435(2) 0.07261(6) 0.0268(4) Uani 1 1 d . . .
H34 H 0.2017 0.4896 0.0669 0.032 Uiso 1 1 calc R . .
C35 C 0.30481(12) 0.4756(2) 0.05594(6) 0.0265(4) Uani 1 1 d . . .
H35 H 0.3057 0.5417 0.0380 0.032 Uiso 1 1 calc R . .
C36 C 0.36520(11) 0.4116(2) 0.06529(5) 0.0224(4) Uani 1 1 d . . .
H36 H 0.4072 0.4338 0.0535 0.027 Uiso 1 1 calc R . .
C37 C 0.47098(11) 0.1442(2) 0.06728(6) 0.0262(4) Uani 1 1 d . . .
H37A H 0.5124 0.0928 0.0728 0.039 Uiso 1 1 calc R . .
H37B H 0.4799 0.1994 0.0463 0.039 Uiso 1 1 calc R . .
H37C H 0.4323 0.0853 0.0621 0.039 Uiso 1 1 calc R . .
C41 C 0.62322(10) 0.3760(2) 0.04336(5) 0.0190(4) Uani 1 1 d . . .
C42 C 0.56586(11) 0.3828(2) 0.02051(5) 0.0216(4) Uani 1 1 d . . .
H42 H 0.5285 0.4389 0.0265 0.026 Uiso 1 1 calc R . .
C43 C 0.56249(11) 0.3088(2) -0.01081(5) 0.0246(4) Uani 1 1 d . . .
H43 H 0.5234 0.3154 -0.0262 0.030 Uiso 1 1 calc R . .
C44 C 0.61659(12) 0.2254(2) -0.01939(6) 0.0262(4) Uani 1 1 d . . .
H44 H 0.6145 0.1740 -0.0406 0.031 Uiso 1 1 calc R . .
C45 C 0.67372(12) 0.2171(2) 0.00311(6) 0.0282(5) Uani 1 1 d . . .
H45 H 0.7107 0.1598 -0.0028 0.034 Uiso 1 1 calc R . .
C46 C 0.67736(11) 0.2922(2) 0.03440(5) 0.0232(4) Uani 1 1 d . . .
H46 H 0.7168 0.2862 0.0496 0.028 Uiso 1 1 calc R . .
C51 C 0.62030(10) 0.6385(2) 0.06998(5) 0.0185(4) Uani 1 1 d . . .
C52 C 0.63246(11) 0.6749(2) 0.03433(6) 0.0235(4) Uani 1 1 d . . .
H52 H 0.6403 0.6100 0.0165 0.028 Uiso 1 1 calc R . .
C53 C 0.63313(11) 0.8063(2) 0.02486(6) 0.0284(5) Uani 1 1 d . . .
H53 H 0.6408 0.8306 0.0005 0.034 Uiso 1 1 calc R . .
C54 C 0.62277(11) 0.9017(2) 0.05049(7) 0.0278(5) Uani 1 1 d . . .
H54 H 0.6230 0.9911 0.0438 0.033 Uiso 1 1 calc R . .
C55 C 0.61191(12) 0.8665(2) 0.08624(6) 0.0279(5) Uani 1 1 d . . .
H55 H 0.6055 0.9319 0.1041 0.033 Uiso 1 1 calc R . .
C56 C 0.61051(11) 0.7355(2) 0.09580(6) 0.0230(4) Uani 1 1 d . . .
H56 H 0.6028 0.7118 0.1202 0.028 Uiso 1 1 calc R . .
C57 C 0.71032(10) 0.4599(2) 0.10159(6) 0.0233(4) Uani 1 1 d . . .
H57A H 0.7214 0.3699 0.1083 0.035 Uiso 1 1 calc R . .
H57B H 0.7157 0.5168 0.1226 0.035 Uiso 1 1 calc R . .
H57C H 0.7417 0.4887 0.0824 0.035 Uiso 1 1 calc R . .
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'
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
C1 Rh1 C2 174.75(8) . . ?
C1 Rh1 P1 87.87(6) . . ?
C2 Rh1 P1 90.96(6) . . ?
C1 Rh1 P3 89.46(6) . . ?
C2 Rh1 P3 86.94(6) . . ?
P1 Rh1 P3 123.912(18) . . ?
C1 Rh1 P2 97.05(6) . . ?
C2 Rh1 P2 88.06(6) . . ?
P1 Rh1 P2 115.735(18) . . ?
P3 Rh1 P2 120.184(18) . . ?
C17 P1 C3 101.88(10) . . ?
C17 P1 C11 100.13(10) . . ?
C3 P1 C11 103.67(9) . . ?
C17 P1 Rh1 119.00(8) . . ?
C3 P1 Rh1 111.87(6) . . ?
C11 P1 Rh1 117.96(6) . . ?
C37 P2 C21 102.85(10) . . ?
C37 P2 C31 101.24(9) . . ?
C21 P2 C31 101.54(9) . . ?
C37 P2 Rh1 118.02(7) . . ?
C21 P2 Rh1 117.00(7) . . ?
C31 P2 Rh1 113.74(6) . . ?
C57 P3 C41 103.43(10) . . ?
C57 P3 C51 98.77(9) . . ?
C41 P3 C51 102.82(9) . . ?
C57 P3 Rh1 119.36(7) . . ?
C41 P3 Rh1 113.92(7) . . ?
C51 P3 Rh1 116.10(6) . . ?
O1 C1 Rh1 176.11(18) . . ?
F1 C2 F2 102.80(15) . . ?
F1 C2 F3 101.65(15) . . ?
F2 C2 F3 102.46(15) . . ?
F1 C2 Rh1 117.09(13) . . ?
F2 C2 Rh1 114.99(13) . . ?
F3 C2 Rh1 115.72(13) . . ?
C8 C3 C4 118.53(19) . . ?
C8 C3 P1 122.46(16) . . ?
C4 C3 P1 118.41(16) . . ?
C5 C4 C3 120.7(2) . . ?
C6 C5 C4 120.4(2) . . ?
C5 C6 C7 119.6(2) . . ?
C6 C7 C8 120.0(2) . . ?
C3 C8 C7 120.8(2) . . ?
C12 C11 C16 118.38(18) . . ?
C12 C11 P1 121.26(15) . . ?
C16 C11 P1 120.20(15) . . ?
C11 C12 C13 121.15(19) . . ?
C14 C13 C12 119.6(2) . . ?
C15 C14 C13 120.0(2) . . ?
C14 C15 C16 120.5(2) . . ?
C15 C16 C11 120.49(19) . . ?
C22 C21 C26 118.3(2) . . ?
C22 C21 P2 123.98(17) . . ?
C26 C21 P2 117.75(16) . . ?
C23 C22 C21 120.5(2) . . ?
C24 C23 C22 120.6(2) . . ?
C23 C24 C25 119.7(2) . . ?
C24 C25 C26 119.9(2) . . ?
C25 C26 C21 120.9(2) . . ?
C32 C31 C36 117.89(19) . . ?
C32 C31 P2 123.69(15) . . ?
C36 C31 P2 118.32(15) . . ?
C33 C32 C31 120.8(2) . . ?
C34 C33 C32 120.4(2) . . ?
C33 C34 C35 119.5(2) . . ?
C36 C35 C34 120.1(2) . . ?
C35 C36 C31 121.2(2) . . ?
C46 C41 C42 118.72(19) . . ?
C46 C41 P3 122.77(16) . . ?
C42 C41 P3 118.34(15) . . ?
C43 C42 C41 121.22(19) . . ?
C44 C43 C42 119.6(2) . . ?
C45 C44 C43 119.9(2) . . ?
C44 C45 C46 120.5(2) . . ?
C41 C46 C45 120.1(2) . . ?
C56 C51 C52 118.95(19) . . ?
C56 C51 P3 117.54(15) . . ?
C52 C51 P3 123.43(16) . . ?
C53 C52 C51 120.0(2) . . ?
C54 C53 C52 120.7(2) . . ?
C53 C54 C55 119.8(2) . . ?
C56 C55 C54 119.8(2) . . ?
C55 C56 C51 120.7(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 C1 1.886(2) . ?
Rh1 C2 2.087(2) . ?
Rh1 P1 2.3339(5) . ?
Rh1 P3 2.3412(5) . ?
Rh1 P2 2.3750(5) . ?
P1 C17 1.825(2) . ?
P1 C3 1.830(2) . ?
P1 C11 1.839(2) . ?
P2 C37 1.831(2) . ?
P2 C21 1.832(2) . ?
P2 C31 1.835(2) . ?
P3 C57 1.828(2) . ?
P3 C41 1.830(2) . ?
P3 C51 1.839(2) . ?
C1 O1 1.142(2) . ?
C2 F1 1.374(2) . ?
C2 F2 1.378(2) . ?
C2 F3 1.387(2) . ?
C3 C8 1.388(3) . ?
C3 C4 1.399(3) . ?
C4 C5 1.383(3) . ?
C5 C6 1.383(4) . ?
C6 C7 1.389(4) . ?
C7 C8 1.392(3) . ?
C11 C12 1.392(3) . ?
C11 C16 1.401(3) . ?
C12 C13 1.394(3) . ?
C13 C14 1.390(3) . ?
C14 C15 1.381(3) . ?
C15 C16 1.388(3) . ?
C21 C22 1.393(3) . ?
C21 C26 1.399(3) . ?
C22 C23 1.389(3) . ?
C23 C24 1.376(4) . ?
C24 C25 1.386(4) . ?
C25 C26 1.387(3) . ?
C31 C32 1.393(3) . ?
C31 C36 1.399(3) . ?
C32 C33 1.388(3) . ?
C33 C34 1.383(3) . ?
C34 C35 1.385(3) . ?
C35 C36 1.382(3) . ?
C41 C46 1.393(3) . ?
C41 C42 1.397(3) . ?
C42 C43 1.390(3) . ?
C43 C44 1.387(3) . ?
C44 C45 1.387(3) . ?
C45 C46 1.396(3) . ?
C51 C56 1.395(3) . ?
C51 C52 1.396(3) . ?
C52 C53 1.393(3) . ?
C53 C54 1.379(3) . ?
C54 C55 1.392(3) . ?
C55 C56 1.390(3) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C7 H7 F1 0.95 2.52 3.382(3) 150.7 1_565
