#------------------------------------------------------------------------------
#$Date: 2016-03-21 10:15:36 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178642 $
#$URL: svn://www.crystallography.net/cod/cif/4/07/53/4075340.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_4075340
loop_
_publ_author_name
'Jeon, You-Moon'
'Heo, Jungseok'
'Brown, Aaron M.'
'Mirkin, Chad A.'
_publ_section_title
;
 Triple-Decker Complexes Formed via the Weak Link Approach.
;
_journal_issue                   11
_journal_name_full               Organometallics
_journal_page_first              2729
_journal_page_last               2732
_journal_paper_doi               10.1021/om0602310
_journal_volume                  25
_journal_year                    2006
_chemical_formula_sum            'C90 H106 Cl2 O4 P4 Rh2 S2'
_chemical_formula_weight         1716.47
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 104.004(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   17.497(5)
_cell_length_b                   14.530(4)
_cell_length_c                   16.851(5)
_cell_measurement_temperature    153(2)
_cell_volume                     4157(2)
_computing_cell_refinement       'Bruker SMART'
_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      153(2)
_diffrn_measured_fraction_theta_full 0.904
_diffrn_measured_fraction_theta_max 0.904
_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  0.1317
_diffrn_reflns_av_sigmaI/netI    0.0934
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            37845
_diffrn_reflns_theta_full        28.85
_diffrn_reflns_theta_max         28.85
_diffrn_reflns_theta_min         1.20
_exptl_absorpt_coefficient_mu    0.639
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.371
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cut
_exptl_crystal_F_000             1788
_refine_diff_density_max         1.452
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     469
_refine_ls_number_reflns         9840
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.0803
_refine_ls_R_factor_gt           0.0443
_refine_ls_shift/su_max          0.014
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0538P)²+0.6515P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1077
_refine_ls_wR_factor_ref         0.1267
_reflns_number_gt                6715
_reflns_number_total             9840
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om0602310si20060321_044602.cif
_cod_data_source_block           Complex-3a
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4075340
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Rh1 Rh 0.381968(15) 0.217665(16) 0.415951(14) 0.01983(8) Uani 1 1 d .
S1 S 0.49007(5) 0.28227(5) 0.50907(5) 0.02267(17) Uani 1 1 d .
P2 P 0.28761(5) 0.14964(6) 0.31881(5) 0.02192(18) Uani 1 1 d .
P1 P 0.33509(5) 0.18557(6) 0.52247(5) 0.02083(18) Uani 1 1 d .
Cl1 Cl 0.44024(5) 0.27671(6) 0.31162(5) 0.02955(19) Uani 1 1 d .
O1 O 0.14879(15) 0.37195(17) 0.25708(14) 0.0344(6) Uani 1 1 d .
O2 O 0.2135(2) 0.7022(2) 0.1908(3) 0.0761(11) Uani 1 1 d .
C1 C 0.5546(2) 0.4507(2) 0.55715(19) 0.0244(7) Uani 1 1 d .
H1A H 0.5921 0.4167 0.5963 0.029 Uiso 1 1 calc R
C2 C 0.4925(2) 0.4054(2) 0.50443(19) 0.0225(7) Uani 1 1 d .
C3 C 0.4383(2) 0.4542(2) 0.44739(19) 0.0243(7) Uani 1 1 d .
H3A H 0.3961 0.4232 0.4112 0.029 Uiso 1 1 calc R
C4 C 0.4707(2) 0.2643(2) 0.61039(19) 0.0260(7) Uani 1 1 d .
H4A H 0.4931 0.2045 0.6329 0.031 Uiso 1 1 calc R
H4B H 0.4964 0.3135 0.6481 0.031 Uiso 1 1 calc R
C5 C 0.3831(2) 0.2652(2) 0.60414(19) 0.0261(7) Uani 1 1 d .
H5A H 0.3620 0.3281 0.5915 0.031 Uiso 1 1 calc R
H5B H 0.3725 0.2458 0.6568 0.031 Uiso 1 1 calc R
C6 C 0.3599(2) 0.0738(2) 0.5719(2) 0.0240(7) Uani 1 1 d .
C7 C 0.3403(2) 0.0492(2) 0.6445(2) 0.0326(8) Uani 1 1 d .
H7A H 0.3113 0.0907 0.6696 0.039 Uiso 1 1 calc R
C8 C 0.3628(2) -0.0356(3) 0.6802(2) 0.0379(9) Uani 1 1 d .
H8A H 0.3489 -0.0522 0.7294 0.045 Uiso 1 1 calc R
C9 C 0.4053(2) -0.0958(3) 0.6448(3) 0.0411(10) Uani 1 1 d .
H9A H 0.4203 -0.1539 0.6694 0.049 Uiso 1 1 calc R
C10 C 0.4260(2) -0.0722(2) 0.5740(2) 0.0369(9) Uani 1 1 d .
H10A H 0.4556 -0.1139 0.5498 0.044 Uiso 1 1 calc R
C11 C 0.4039(2) 0.0123(2) 0.5379(2) 0.0305(8) Uani 1 1 d .
H11A H 0.4190 0.0286 0.4892 0.037 Uiso 1 1 calc R
C12 C 0.2311(2) 0.2038(2) 0.52202(19) 0.0243(7) Uani 1 1 d .
C13 C 0.1802(2) 0.1337(3) 0.5317(2) 0.0318(8) Uani 1 1 d .
H13A H 0.1986 0.0721 0.5390 0.038 Uiso 1 1 calc R
C14 C 0.1024(2) 0.1536(3) 0.5306(3) 0.0435(10) Uani 1 1 d .
H14A H 0.0681 0.1055 0.5383 0.052 Uiso 1 1 calc R
C15 C 0.0743(2) 0.2420(3) 0.5185(3) 0.0453(10) Uani 1 1 d .
H15A H 0.0209 0.2550 0.5176 0.054 Uiso 1 1 calc R
C16 C 0.1245(2) 0.3118(3) 0.5078(2) 0.0400(10) Uani 1 1 d .
H16A H 0.1054 0.3731 0.4992 0.048 Uiso 1 1 calc R
C17 C 0.2020(2) 0.2930(2) 0.5097(2) 0.0310(8) Uani 1 1 d .
H17A H 0.2360 0.3416 0.5024 0.037 Uiso 1 1 calc R
C18 C 0.1098(2) 0.4273(2) 0.3028(2) 0.0301(8) Uani 1 1 d .
C19 C 0.0362(2) 0.3977(3) 0.3117(2) 0.0349(9) Uani 1 1 d .
C20 C -0.0036(2) 0.4534(3) 0.3559(2) 0.0397(9) Uani 1 1 d .
C21 C 0.0303(3) 0.5364(3) 0.3873(2) 0.0408(10) Uani 1 1 d .
H21A H 0.0022 0.5750 0.4159 0.049 Uiso 1 1 calc R
C22 C 0.1030(2) 0.5647(3) 0.3785(2) 0.0384(9) Uani 1 1 d .
C23 C 0.1450(2) 0.5085(2) 0.3365(2) 0.0335(8) Uani 1 1 d .
C24 C 0.0014(3) 0.3076(3) 0.2759(3) 0.0493(11) Uani 1 1 d .
H24A H -0.0503 0.2990 0.2877 0.074 Uiso 1 1 calc R
H24B H 0.0364 0.2570 0.3002 0.074 Uiso 1 1 calc R
H24C H -0.0045 0.3081 0.2166 0.074 Uiso 1 1 calc R
C25 C -0.0819(3) 0.4267(3) 0.3697(3) 0.0569(13) Uani 1 1 d .
H25A H -0.0979 0.3670 0.3439 0.085 Uiso 1 1 calc R
H25B H -0.1212 0.4734 0.3457 0.085 Uiso 1 1 calc R
H25C H -0.0781 0.4223 0.4286 0.085 Uiso 1 1 calc R
C26 C 0.1374(3) 0.6556(3) 0.4139(3) 0.0526(12) Uani 1 1 d .
H26A H 0.1006 0.6859 0.4411 0.079 Uiso 1 1 calc R
H26B H 0.1462 0.6951 0.3699 0.079 Uiso 1 1 calc R
H26C H 0.1875 0.6446 0.4537 0.079 Uiso 1 1 calc R
C27 C 0.2262(2) 0.5340(3) 0.3292(3) 0.0483(11) Uani 1 1 d .
H27A H 0.2459 0.4866 0.2979 0.072 Uiso 1 1 calc R
H27B H 0.2615 0.5388 0.3839 0.072 Uiso 1 1 calc R
H27C H 0.2243 0.5933 0.3011 0.072 Uiso 1 1 calc R
C28 C 0.2001(2) 0.3065(2) 0.3082(2) 0.0302(8) Uani 1 1 d .
H28A H 0.1714 0.2743 0.3439 0.036 Uiso 1 1 calc R
H28B H 0.2458 0.3388 0.3434 0.036 Uiso 1 1 calc R
C29 C 0.2279(2) 0.2382(2) 0.2541(2) 0.0283(8) Uani 1 1 d .
H29A H 0.2598 0.2699 0.2212 0.034 Uiso 1 1 calc R
H29B H 0.1820 0.2093 0.2162 0.034 Uiso 1 1 calc R
C30 C 0.2139(2) 0.0715(2) 0.34262(19) 0.0271(7) Uani 1 1 d .
C31 C 0.2409(3) -0.0098(2) 0.3836(2) 0.0369(9) Uani 1 1 d .
H31A H 0.2958 -0.0221 0.3982 0.044 Uiso 1 1 calc R
C32 C 0.1896(3) -0.0729(3) 0.4036(3) 0.0513(12) Uani 1 1 d .
H32A H 0.2093 -0.1278 0.4319 0.062 Uiso 1 1 calc R
C33 C 0.1093(3) -0.0559(4) 0.3821(3) 0.0601(14) Uani 1 1 d .
H33A H 0.0737 -0.0990 0.3957 0.072 Uiso 1 1 calc R
C34 C 0.0815(3) 0.0233(4) 0.3412(3) 0.0551(13) Uani 1 1 d .
H34A H 0.0265 0.0351 0.3265 0.066 Uiso 1 1 calc R
C35 C 0.1335(2) 0.0865(3) 0.3210(2) 0.0399(9) Uani 1 1 d .
H35A H 0.1134 0.1408 0.2919 0.048 Uiso 1 1 calc R
C36 C 0.3219(2) 0.0779(2) 0.24509(19) 0.0241(7) Uani 1 1 d .
C37 C 0.3986(2) 0.0464(2) 0.2624(2) 0.0328(8) Uani 1 1 d .
H37A H 0.4344 0.0647 0.3118 0.039 Uiso 1 1 calc R
C38 C 0.4241(2) -0.0120(3) 0.2084(3) 0.0400(10) Uani 1 1 d .
H38A H 0.4766 -0.0347 0.2219 0.048 Uiso 1 1 calc R
C39 C 0.3735(3) -0.0369(3) 0.1356(2) 0.0408(10) Uani 1 1 d .
H39A H 0.3912 -0.0756 0.0982 0.049 Uiso 1 1 calc R
C40 C 0.2973(3) -0.0055(2) 0.1172(2) 0.0362(9) Uani 1 1 d .
H40A H 0.2622 -0.0227 0.0671 0.043 Uiso 1 1 calc R
C41 C 0.2709(2) 0.0513(2) 0.17165(19) 0.0285(8) Uani 1 1 d .
H41A H 0.2179 0.0721 0.1586 0.034 Uiso 1 1 calc R
C42 C 0.3108(4) 0.7895(4) 0.2805(6) 0.118(3) Uani 1 1 d .
H42A H 0.3494 0.8386 0.2812 0.176 Uiso 1 1 calc R
H42B H 0.3382 0.7335 0.3044 0.176 Uiso 1 1 calc R
H42C H 0.2736 0.8086 0.3124 0.176 Uiso 1 1 calc R
C43 C 0.2661(4) 0.7703(4) 0.1925(5) 0.086(2) Uani 1 1 d .
H43A H 0.2385 0.8268 0.1681 0.104 Uiso 1 1 calc R
H43B H 0.3037 0.7523 0.1597 0.104 Uiso 1 1 calc R
C44 C 0.1766(4) 0.6688(5) 0.1109(3) 0.0800(18) Uani 1 1 d .
H44A H 0.2170 0.6416 0.0858 0.096 Uiso 1 1 calc R
H44B H 0.1516 0.7207 0.0761 0.096 Uiso 1 1 calc R
C45 C 0.1174(4) 0.5999(4) 0.1147(4) 0.0821(17) Uani 1 1 d .
H45A H 0.0932 0.5778 0.0594 0.123 Uiso 1 1 calc R
H45B H 0.0768 0.6273 0.1385 0.123 Uiso 1 1 calc R
H45C H 0.1422 0.5483 0.1487 0.123 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'
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'
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_site_symmetry_3
C2 S1 C4 101.19(15) .
C2 S1 Rh1 113.26(11) .
C4 S1 Rh1 105.35(11) .
P1 Rh1 P2 98.50(4) .
P1 Rh1 S1 86.46(4) .
P2 Rh1 S1 173.65(3) .
P1 Rh1 Cl1 170.26(3) .
P2 Rh1 Cl1 89.49(4) .
S1 Rh1 Cl1 85.99(4) .
C36 P2 C30 99.15(15) .
C36 P2 C29 103.22(15) .
C30 P2 C29 103.55(17) .
C36 P2 Rh1 116.11(12) .
C30 P2 Rh1 122.90(11) .
C29 P2 Rh1 109.56(12) .
C6 P1 C5 101.68(15) .
C6 P1 C12 104.81(15) .
C5 P1 C12 100.64(15) .
C6 P1 Rh1 117.82(11) .
C5 P1 Rh1 106.57(11) .
C12 P1 Rh1 122.09(11) .
C18 O1 C28 111.4(2) .
C43 O2 C44 114.8(5) .
C2 C1 C3 120.1(3) 3_666
C3 C2 C1 120.2(3) .
C3 C2 S1 121.8(2) .
C1 C2 S1 117.9(2) .
C2 C3 C1 119.7(3) 3_666
C5 C4 S1 110.3(2) .
C4 C5 P1 108.6(2) .
C11 C6 C7 118.4(3) .
C11 C6 P1 118.4(2) .
C7 C6 P1 123.1(3) .
C8 C7 C6 120.2(3) .
C9 C8 C7 120.4(4) .
C10 C9 C8 120.2(3) .
C9 C10 C11 120.0(3) .
C10 C11 C6 120.8(3) .
C13 C12 C17 118.6(3) .
C13 C12 P1 123.8(3) .
C17 C12 P1 117.6(3) .
C12 C13 C14 120.1(4) .
C15 C14 C13 120.8(4) .
C14 C15 C16 119.4(4) .
C17 C16 C15 120.3(4) .
C16 C17 C12 120.8(4) .
C23 C18 O1 119.1(3) .
C23 C18 C19 123.1(3) .
O1 C18 C19 117.8(3) .
C20 C19 C18 118.1(4) .
C20 C19 C24 120.8(4) .
C18 C19 C24 121.1(3) .
C21 C20 C19 118.9(4) .
C21 C20 C25 119.2(4) .
C19 C20 C25 121.8(4) .
C22 C21 C20 122.5(4) .
C21 C22 C23 119.4(4) .
C21 C22 C26 120.5(4) .
C23 C22 C26 120.1(4) .
C18 C23 C22 117.9(4) .
C18 C23 C27 120.8(3) .
C22 C23 C27 121.3(4) .
O1 C28 C29 108.6(3) .
C28 C29 P2 108.8(2) .
C35 C30 C31 117.8(3) .
C35 C30 P2 124.7(3) .
C31 C30 P2 117.5(3) .
C32 C31 C30 121.5(4) .
C31 C32 C33 119.7(5) .
C34 C33 C32 119.8(4) .
C33 C34 C35 120.3(5) .
C30 C35 C34 121.0(4) .
C37 C36 C41 118.5(3) .
C37 C36 P2 120.4(3) .
C41 C36 P2 121.1(3) .
C36 C37 C38 120.8(4) .
C39 C38 C37 120.2(4) .
C40 C39 C38 119.6(3) .
C39 C40 C41 120.5(4) .
C40 C41 C36 120.4(4) .
O2 C43 C42 109.9(5) .
O2 C44 C45 110.9(5) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cl1 Rh1 2.3945(9) .
S1 C2 1.792(3) .
S1 C4 1.838(3) .
S1 Rh1 2.3419(10) .
Rh1 P1 2.1964(10) .
Rh1 P2 2.2527(9) .
P2 C36 1.830(3) .
P2 C30 1.835(3) .
P2 C29 1.840(4) .
P1 C6 1.829(3) .
P1 C5 1.838(3) .
P1 C12 1.836(3) .
O1 C18 1.400(4) .
O1 C28 1.441(4) .
O2 C43 1.348(6) .
O2 C44 1.430(7) .
C1 C2 1.391(4) .
C1 C3 1.390(4) 3_666
C2 C3 1.373(5) .
C3 C1 1.390(4) 3_666
C4 C5 1.510(5) .
C6 C11 1.391(5) .
C6 C7 1.395(5) .
C7 C8 1.386(5) .
C8 C9 1.373(5) .
C9 C10 1.372(5) .
C10 C11 1.383(5) .
C12 C13 1.390(5) .
C12 C17 1.390(5) .
C13 C14 1.387(5) .
C14 C15 1.372(6) .
C15 C16 1.382(6) .
C16 C17 1.376(5) .
C18 C23 1.388(5) .
C18 C19 1.399(5) .
C19 C20 1.395(5) .
C19 C24 1.507(6) .
C20 C21 1.390(6) .
C20 C25 1.495(6) .
C21 C22 1.379(6) .
C22 C23 1.400(5) .
C22 C26 1.513(6) .
C23 C27 1.503(5) .
C28 C29 1.506(5) .
C30 C35 1.383(5) .
C30 C31 1.392(5) .
C31 C32 1.380(5) .
C32 C33 1.385(7) .
C33 C34 1.368(7) .
C34 C35 1.391(6) .
C36 C37 1.380(5) .
C36 C41 1.393(5) .
C37 C38 1.395(5) .
C38 C39 1.377(6) .
C39 C40 1.371(6) .
C40 C41 1.393(5) .
C42 C43 1.526(10) .
C44 C45 1.454(8) .
