#------------------------------------------------------------------------------
#$Date: 2016-03-25 12:18:44 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179809 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/05/7010520.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_7010520
loop_
_publ_author_name
'Farrar, David H.'
'Grachova, Elena V.'
'Lough, Alan'
'Patirana, Charles'
'Poë, Anthony J.'
'Tunik, Sergey P.'
_publ_section_title
;
 Ligand effects on the structures of Rh6(CO)15L clusters
;
_journal_issue                   13
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2015
_journal_paper_doi               10.1039/b010109p
_journal_year                    2001
_chemical_formula_sum            'C33 H12 F3 O15 P Rh6'
_chemical_formula_weight         1353.86
_chemical_name_common            '4 Rh6(CO)15(P(4-FC6H4)3)'
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 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                 112.986(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.4639(16)
_cell_length_b                   16.376(3)
_cell_length_c                   11.9344(16)
_cell_measurement_reflns_used    54
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      11.00
_cell_measurement_theta_min      5.26
_cell_volume                     1882.7(5)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens 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 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Siemens P4'
_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  0.0278
_diffrn_reflns_av_sigmaI/netI    0.0368
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4453
_diffrn_reflns_theta_full        27.00
_diffrn_reflns_theta_max         27.00
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        'less than 1.0'
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.696
_exptl_absorpt_correction_T_max  0.819
_exptl_absorpt_correction_T_min  0.638
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   SHELXTL
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    2.388
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             1284
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.843
_refine_diff_density_min         -0.905
_refine_diff_density_rms         0.145
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.148
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4231
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.148
_refine_ls_R_factor_all          0.0489
_refine_ls_R_factor_gt           0.0329
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w==1/[σ²(Fo²)+(0.0132P)²+7.6126P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0684
_refine_ls_wR_factor_ref         0.0740
_reflns_number_gt                3357
_reflns_number_total             4231
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b010109p.txt
_cod_data_source_block           s9762
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P2(1)/m
_cod_database_code               7010520
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -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
Rh10 Rh 1.08112(5) -0.2500 -0.28045(5) 0.01389(12) Uani 1 2 d S . .
Rh21 Rh 1.33351(4) -0.16681(2) -0.24000(3) 0.01531(9) Uani 1 1 d . . .
Rh31 Rh 1.11879(4) -0.16569(3) -0.46887(3) 0.01736(10) Uani 1 1 d . . .
Rh40 Rh 1.35952(6) -0.2500 -0.43313(5) 0.01717(13) Uani 1 2 d S . .
C11 C 1.1258(5) -0.1228(3) -0.2778(5) 0.0202(10) Uani 1 1 d . . .
O11 O 1.0855(4) -0.0607(2) -0.2553(4) 0.0256(8) Uani 1 1 d . . .
C20 C 1.4981(7) -0.2500 -0.2466(6) 0.0191(15) Uani 1 2 d S . .
O20 O 1.6207(6) -0.2500 -0.1944(5) 0.0281(13) Uani 1 2 d S . .
C30 C 1.1610(8) -0.2500 -0.5899(7) 0.0230(16) Uani 1 2 d S . .
O30 O 1.1282(6) -0.2500 -0.6968(5) 0.0296(13) Uani 1 2 d S . .
C40 C 0.8886(8) -0.2500 -0.3656(7) 0.0232(16) Uani 1 2 d S . .
O40 O 0.7714(6) -0.2500 -0.4189(6) 0.0348(14) Uani 1 2 d S . .
C51 C 1.4372(6) -0.1547(4) -0.0680(5) 0.0254(12) Uani 1 1 d . . .
O51 O 1.5149(5) -0.1465(3) 0.0287(4) 0.0418(12) Uani 1 1 d . . .
C61 C 1.3926(6) -0.0611(4) -0.2702(5) 0.0254(12) Uani 1 1 d . . .
O61 O 1.4227(5) 0.0017(3) -0.2895(5) 0.0432(12) Uani 1 1 d . . .
C71 C 0.9267(6) -0.1482(4) -0.5660(5) 0.0302(13) Uani 1 1 d . . .
O71 O 0.8150(5) -0.1360(3) -0.6280(5) 0.0518(14) Uani 1 1 d . . .
C81 C 1.1696(6) -0.0678(4) -0.5272(5) 0.0276(12) Uani 1 1 d . . .
O81 O 1.1985(5) -0.0110(3) -0.5667(5) 0.0460(12) Uani 1 1 d . . .
C91 C 1.4542(6) -0.1626(4) -0.4763(5) 0.0267(12) Uani 1 1 d . . .
O91 O 1.5107(5) -0.1096(3) -0.4967(5) 0.0448(12) Uani 1 1 d . . .
P P 1.04144(18) -0.2500 -0.09917(16) 0.0139(3) Uani 1 2 d S . .
C21 C 0.9386(5) -0.1641(3) -0.0801(5) 0.0193(10) Uani 1 1 d . . .
C22 C 0.9327(7) -0.1511(4) 0.0335(5) 0.0318(13) Uani 1 1 d . . .
H22A H 0.9919 -0.1825 0.1020 0.038 Uiso 1 1 d R . .
C23 C 0.8420(7) -0.0941(4) 0.0489(6) 0.0375(15) Uani 1 1 d . . .
H23A H 0.8374 -0.0852 0.1267 0.045 Uiso 1 1 d R . .
C24 C 0.7593(6) -0.0507(3) -0.0511(6) 0.0280(13) Uani 1 1 d . . .
C25 C 0.7649(6) -0.0580(3) -0.1633(5) 0.0266(12) Uani 1 1 d . . .
H25A H 0.7070 -0.0249 -0.2303 0.032 Uiso 1 1 d R . .
C26 C 0.8567(5) -0.1160(3) -0.1776(5) 0.0222(11) Uani 1 1 d . . .
H26A H 0.8638 -0.1224 -0.2549 0.027 Uiso 1 1 d R . .
F2 F 0.6654(4) 0.0027(2) -0.0378(4) 0.0398(9) Uani 1 1 d . . .
C31 C 1.1934(7) -0.2500 0.0422(6) 0.0196(15) Uani 1 2 d S . .
C32 C 1.2534(6) -0.1770(4) 0.0968(5) 0.0328(14) Uani 1 1 d . . .
H32A H 1.2102 -0.1261 0.0626 0.039 Uiso 1 1 d R . .
C33 C 1.3729(6) -0.1767(4) 0.2009(6) 0.0370(15) Uani 1 1 d . . .
H33A H 1.4146 -0.1266 0.2399 0.044 Uiso 1 1 d R . .
C34 C 1.4322(8) -0.2500 0.2487(7) 0.032(2) Uani 1 2 d S . .
F3 F 1.5541(5) -0.2500 0.3502(4) 0.0466(16) Uani 1 2 d S . .
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'
O O 0.0106 0.0060 '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
C40 Rh10 C11 101.05(14) . . ?
C40 Rh10 C11 101.05(14) . 4 ?
C11 Rh10 C11 155.3(3) . 4 ?
C40 Rh10 P 87.7(2) . . ?
C11 Rh10 P 95.89(14) . . ?
C11 Rh10 P 95.89(14) 4 . ?
C40 Rh10 Rh31 91.34(19) . 4 ?
C11 Rh10 Rh31 113.30(14) . 4 ?
C11 Rh10 Rh31 55.28(14) 4 4 ?
P Rh10 Rh31 150.385(12) . 4 ?
C40 Rh10 Rh31 91.34(19) . . ?
C11 Rh10 Rh31 55.28(14) . . ?
C11 Rh10 Rh31 113.30(14) 4 . ?
P Rh10 Rh31 150.385(12) . . ?
Rh31 Rh10 Rh31 59.21(2) 4 . ?
C40 Rh10 Rh21 145.67(12) . . ?
C11 Rh10 Rh21 49.08(14) . . ?
C11 Rh10 Rh21 106.39(14) 4 . ?
P Rh10 Rh21 109.23(4) . . ?
Rh31 Rh10 Rh21 87.70(2) 4 . ?
Rh31 Rh10 Rh21 59.060(17) . . ?
C40 Rh10 Rh21 145.67(12) . 4 ?
C11 Rh10 Rh21 106.39(14) . 4 ?
C11 Rh10 Rh21 49.08(14) 4 4 ?
P Rh10 Rh21 109.23(4) . 4 ?
Rh31 Rh10 Rh21 59.060(17) 4 4 ?
Rh31 Rh10 Rh21 87.70(2) . 4 ?
Rh21 Rh10 Rh21 57.32(2) . 4 ?
C61 Rh21 C51 91.1(2) . . ?
C61 Rh21 C11 91.8(2) . . ?
C51 Rh21 C11 106.9(2) . . ?
C61 Rh21 C20 103.6(2) . . ?
C51 Rh21 C20 88.8(2) . . ?
C11 Rh21 C20 157.9(2) . . ?
C61 Rh21 Rh21 154.42(17) . 4 ?
C51 Rh21 Rh21 95.92(18) . 4 ?
C11 Rh21 Rh21 109.46(13) . 4 ?
C20 Rh21 Rh21 52.16(11) . 4 ?
C61 Rh21 Rh31 90.33(17) . . ?
C51 Rh21 Rh31 162.25(16) . . ?
C11 Rh21 Rh31 55.38(14) . . ?
C20 Rh21 Rh31 108.05(18) . . ?
Rh21 Rh21 Rh31 90.378(13) 4 . ?
C61 Rh21 Rh40 98.23(18) . . ?
C51 Rh21 Rh40 137.65(17) . . ?
C11 Rh21 Rh40 113.95(14) . . ?
C20 Rh21 Rh40 48.85(18) . . ?
Rh21 Rh21 Rh40 60.663(11) 4 . ?
Rh31 Rh21 Rh40 59.440(18) . . ?
C61 Rh21 Rh10 138.35(16) . . ?
C51 Rh21 Rh10 109.30(17) . . ?
C11 Rh21 Rh10 48.14(13) . . ?
C20 Rh21 Rh10 112.46(12) . . ?
Rh21 Rh21 Rh10 61.338(11) 4 . ?
Rh31 Rh21 Rh10 59.650(18) . . ?
Rh40 Rh21 Rh10 90.55(2) . . ?
C81 Rh31 C71 91.7(2) . . ?
C81 Rh31 C30 97.7(2) . . ?
C71 Rh31 C30 97.5(3) . . ?
C81 Rh31 C11 101.2(2) . . ?
C71 Rh31 C11 99.8(2) . . ?
C30 Rh31 C11 153.8(2) . . ?
C81 Rh31 Rh40 96.29(17) . . ?
C71 Rh31 Rh40 148.32(19) . . ?
C30 Rh31 Rh40 51.1(2) . . ?
C11 Rh31 Rh40 108.54(13) . . ?
C81 Rh31 Rh31 147.33(18) . 4 ?
C71 Rh31 Rh31 98.63(19) . 4 ?
C30 Rh31 Rh31 50.38(14) . 4 ?
C11 Rh31 Rh31 107.32(12) . 4 ?
Rh40 Rh31 Rh31 59.931(12) . 4 ?
C81 Rh31 Rh21 97.52(17) . . ?
C71 Rh31 Rh21 148.58(19) . . ?
C30 Rh31 Rh21 110.77(19) . . ?
C11 Rh31 Rh21 48.98(13) . . ?
Rh40 Rh31 Rh21 60.335(19) . . ?
Rh31 Rh31 Rh21 89.622(13) 4 . ?
C81 Rh31 Rh10 149.01(18) . . ?
C71 Rh31 Rh10 96.71(18) . . ?
C30 Rh31 Rh10 110.58(14) . . ?
C11 Rh31 Rh10 47.97(12) . . ?
Rh40 Rh31 Rh10 92.04(2) . . ?
Rh31 Rh31 Rh10 60.394(12) 4 . ?
Rh21 Rh31 Rh10 61.290(18) . . ?
C91 Rh40 C91 96.2(3) . 4 ?
C91 Rh40 C20 93.9(2) . . ?
C91 Rh40 C20 93.9(2) 4 . ?
C91 Rh40 C30 100.8(2) . . ?
C91 Rh40 C30 100.8(2) 4 . ?
C20 Rh40 C30 157.8(3) . . ?
C91 Rh40 Rh31 150.15(17) . 4 ?
C91 Rh40 Rh31 96.96(17) 4 4 ?
C20 Rh40 Rh31 111.69(16) . 4 ?
C30 Rh40 Rh31 50.36(16) . 4 ?
C91 Rh40 Rh31 96.96(17) . . ?
C91 Rh40 Rh31 150.15(17) 4 . ?
C20 Rh40 Rh31 111.69(16) . . ?
C30 Rh40 Rh31 50.36(16) . . ?
Rh31 Rh40 Rh31 60.14(2) 4 . ?
C91 Rh40 Rh21 94.87(17) . . ?
C91 Rh40 Rh21 144.54(17) 4 . ?
C20 Rh40 Rh21 51.73(14) . . ?
C30 Rh40 Rh21 109.97(18) . . ?
Rh31 Rh40 Rh21 89.68(2) 4 . ?
Rh31 Rh40 Rh21 60.226(17) . . ?
C91 Rh40 Rh21 144.54(17) . 4 ?
C91 Rh40 Rh21 94.87(17) 4 4 ?
C20 Rh40 Rh21 51.73(14) . 4 ?
C30 Rh40 Rh21 109.97(18) . 4 ?
Rh31 Rh40 Rh21 60.226(17) 4 4 ?
Rh31 Rh40 Rh21 89.68(2) . 4 ?
Rh21 Rh40 Rh21 58.67(2) . 4 ?
O11 C11 Rh10 139.0(4) . . ?
O11 C11 Rh21 131.6(4) . . ?
Rh10 C11 Rh21 82.78(19) . . ?
O11 C11 Rh31 127.0(4) . . ?
Rh10 C11 Rh31 76.76(17) . . ?
Rh21 C11 Rh31 75.63(17) . . ?
O20 C20 Rh40 134.7(6) . . ?
O20 C20 Rh21 132.5(3) . 4 ?
Rh40 C20 Rh21 79.4(2) . 4 ?
O20 C20 Rh21 132.5(3) . . ?
Rh40 C20 Rh21 79.4(2) . . ?
Rh21 C20 Rh21 75.7(2) 4 . ?
O30 C30 Rh31 132.1(3) . . ?
O30 C30 Rh31 132.1(3) . 4 ?
Rh31 C30 Rh31 79.2(3) . 4 ?
O30 C30 Rh40 134.5(6) . . ?
Rh31 C30 Rh40 78.6(2) . . ?
Rh31 C30 Rh40 78.6(2) 4 . ?
O40 C40 Rh10 179.1(7) . . ?
O51 C51 Rh21 169.7(5) . . ?
O61 C61 Rh21 177.6(5) . . ?
O71 C71 Rh31 176.4(6) . . ?
O81 C81 Rh31 177.0(6) . . ?
O91 C91 Rh40 176.8(5) . . ?
C31 P C21 103.2(2) . 4 ?
C31 P C21 103.2(2) . . ?
C21 P C21 99.9(3) 4 . ?
C31 P Rh10 116.7(2) . . ?
C21 P Rh10 115.79(17) 4 . ?
C21 P Rh10 115.79(17) . . ?
C26 C21 C22 118.7(5) . . ?
C26 C21 P 122.0(4) . . ?
C22 C21 P 119.1(4) . . ?
C23 C22 C21 121.4(6) . . ?
C24 C23 C22 117.7(6) . . ?
C23 C24 C25 123.7(5) . . ?
C23 C24 F2 117.9(5) . . ?
C25 C24 F2 118.4(5) . . ?
C24 C25 C26 118.0(5) . . ?
C21 C26 C25 120.5(5) . . ?
C32 C31 C32 118.8(7) . 4 ?
C32 C31 P 120.6(4) . . ?
C32 C31 P 120.6(4) 4 . ?
C33 C32 C31 120.8(6) . . ?
C34 C33 C32 118.5(6) . . ?
C33 C34 C33 122.5(7) . 4 ?
C33 C34 F3 118.7(4) . . ?
C33 C34 F3 118.7(4) 4 . ?
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
Rh10 C40 1.869(8) . ?
Rh10 C11 2.133(5) . ?
Rh10 C11 2.133(5) 4 ?
Rh10 P 2.3568(18) . ?
Rh10 Rh31 2.7948(7) 4 ?
Rh10 Rh31 2.7948(7) . ?
Rh10 Rh21 2.8405(7) . ?
Rh10 Rh21 2.8405(7) 4 ?
Rh21 C61 1.919(6) . ?
Rh21 C51 1.921(6) . ?
Rh21 C11 2.164(5) . ?
Rh21 C20 2.221(5) . ?
Rh21 Rh21 2.7248(9) 4 ?
Rh21 Rh31 2.7778(7) . ?
Rh21 Rh40 2.7808(7) . ?
Rh31 C81 1.904(6) . ?
Rh31 C71 1.909(6) . ?
Rh31 C30 2.165(6) . ?
Rh31 C11 2.360(5) . ?
Rh31 Rh40 2.7557(7) . ?
Rh31 Rh31 2.7614(9) 4 ?
Rh40 C91 1.923(6) . ?
Rh40 C91 1.923(6) 4 ?
Rh40 C20 2.130(7) . ?
Rh40 C30 2.187(8) . ?
Rh40 Rh31 2.7557(7) 4 ?
Rh40 Rh21 2.7808(7) 4 ?
C11 O11 1.172(6) . ?
C20 O20 1.188(9) . ?
C20 Rh21 2.221(5) 4 ?
C30 O30 1.184(9) . ?
C30 Rh31 2.165(6) 4 ?
C40 O40 1.140(9) . ?
C51 O51 1.131(7) . ?
C61 O61 1.125(7) . ?
C71 O71 1.131(7) . ?
C81 O81 1.136(7) . ?
C91 O91 1.129(7) . ?
P C31 1.811(7) . ?
P C21 1.839(5) 4 ?
P C21 1.839(5) . ?
C21 C26 1.389(7) . ?
C21 C22 1.397(7) . ?
C22 C23 1.394(8) . ?
C23 C24 1.367(9) . ?
C24 C25 1.368(8) . ?
C24 F2 1.370(6) . ?
C25 C26 1.408(7) . ?
C31 C32 1.389(7) . ?
C31 C32 1.389(7) 4 ?
C32 C33 1.376(8) . ?
C33 C34 1.370(8) . ?
C34 C33 1.370(8) 4 ?
C34 F3 1.374(9) . ?
