#------------------------------------------------------------------------------
#$Date: 2016-03-25 16:36:21 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179979 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/73/7027315.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the Crystal Eye server at
# http://wwmm.ch.cam.ac.uk/crystaleye/, created by Nick Day at the
# Peter Murray-Rust laboratory.
#
# 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_7027315
loop_
_publ_author_name
'Dilworth, Jonathan R.'
'Zheng, Yifan'
'Vaughan Griffiths, D.'
_publ_section_title
;
 Binuclear complexes with ligands based on the
 2,6-bis(diphenylphosphinomethyl)benzene framework. Syntheses and crystal
 structures of [Ir2Cl2(μ-CO){2,6-(Ph2PCH2)2C6H3S}2]·2CH2Cl2,
 [Ni2{2,6-(Ph2PCH2)2C6H4S}2][PF6]2·Et2O·0.5CH2Cl2 and
 [Rh2Cl2(CO)2{1,3-(Ph2PCH2)2C6H4}2]
;
_journal_issue                   11
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1877
_journal_paper_doi               10.1039/a901291e
_journal_year                    1999
_chemical_formula_sum            'C33 H28 Cl O P2 Rh'
_chemical_formula_weight         640.85
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.20(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   12.094(5)
_cell_length_b                   16.450(3)
_cell_length_c                   14.604(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      16
_cell_measurement_theta_min      15
_cell_volume                     2905.4(16)
_computing_cell_refinement       'CAD-4 (Enraf-Nonius, 1989)'
_computing_data_collection       'CAD-4 (Enraf-Nonius, 1989)'
_computing_data_reduction        'Molen (Enraf-Nonius, 1990)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1994)'
_computing_publication_material  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-92 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       Enraf-Nonius_CAD4
_diffrn_measurement_method       ω-2θ
_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  0.1440
_diffrn_reflns_av_sigmaI/netI    0.1274
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6431
_diffrn_reflns_theta_max         25.21
_diffrn_reflns_theta_min         1.86
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.815
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.93
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    1.465
_exptl_crystal_description       'hexahedral plate'
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.503
_refine_diff_density_min         -1.381
_refine_diff_density_rms         0.143
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.957
_refine_ls_goodness_of_fit_obs   1.090
_refine_ls_matrix_type           full
_refine_ls_number_parameters     343
_refine_ls_number_reflns         5225
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.957
_refine_ls_restrained_S_obs      1.090
_refine_ls_R_factor_all          0.1729
_refine_ls_R_factor_obs          0.0609
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1167P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1934
_refine_ls_wR_factor_obs         0.1496
_reflns_number_observed          2560
_reflns_number_total             5225
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            901291esup1.cif
_cod_data_source_block           (4)
_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 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Psi scan'
changed to 'psi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1167P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1167P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2905.5(16)
_cod_original_sg_symbol_H-M      P21/a
_cod_database_code               7027315
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Rh Rh 0.06292(5) 0.03830(4) -0.23401(4) 0.0435(2) Uani 1 d .
P1 P 0.25116(16) 0.05015(13) -0.26471(14) 0.0430(5) Uani 1 d .
P2 P 0.12015(15) -0.03206(13) 0.18917(13) 0.0389(5) Uani 1 d .
Cl Cl 0.07482(18) 0.17104(13) -0.17061(18) 0.0645(7) Uani 1 d .
C C 0.0474(7) -0.0556(6) -0.2945(7) 0.070(3) Uani 1 d .
O O 0.0325(6) -0.1141(5) -0.3364(7) 0.121(3) Uani 1 d .
C11 C 0.3311(7) 0.0803(5) -0.1620(5) 0.048(2) Uani 1 d .
H11A H 0.4058 0.0946 -0.1799 0.058 Uiso 1 calc R
H11B H 0.2974 0.1278 -0.1345 0.058 Uiso 1 calc R
C12 C 0.3350(6) 0.0125(5) -0.0931(5) 0.0428(19) Uani 1 d .
C13 C 0.4268(6) -0.0372(5) -0.0851(5) 0.050(2) Uani 1 d .
H13 H 0.4877 -0.0280 -0.1224 0.060 Uiso 1 calc R
C14 C 0.4296(7) -0.0999(5) -0.0229(6) 0.050(2) Uani 1 d .
H14 H 0.4924 -0.1324 -0.0182 0.060 Uiso 1 calc R
C15 C 0.3406(6) -0.1149(5) 0.0319(5) 0.050(2) Uani 1 d .
H15 H 0.3435 -0.1574 0.0739 0.060 Uiso 1 calc R
C16 C 0.2467(6) -0.0678(5) 0.0260(5) 0.0406(18) Uani 1 d .
C17 C 0.2454(6) -0.0047(5) -0.0382(5) 0.0437(19) Uani 1 d .
H17 H 0.1819 0.0268 -0.0441 0.052 Uiso 1 calc R
C18 C 0.1447(6) -0.0865(5) 0.0811(5) 0.046(2) Uani 1 d .
H18A H 0.1459 -0.1441 0.0950 0.055 Uiso 1 calc R
H18B H 0.0812 -0.0770 0.0418 0.055 Uiso 1 calc R
C21 C 0.3313(6) -0.0374(5) -0.3026(5) 0.0406(17) Uani 1 d .
C22 C 0.4297(6) -0.0289(6) -0.3500(5) 0.052(2) Uani 1 d .
H22 H 0.4526 0.0225 -0.3683 0.062 Uiso 1 calc R
C23 C 0.4947(7) -0.0960(6) -0.3707(6) 0.059(2) Uani 1 d .
H23 H 0.5600 -0.0891 -0.4031 0.071 Uiso 1 calc R
C24 C 0.4631(7) -0.1723(6) -0.3437(6) 0.061(2) Uani 1 d .
H24 H 0.5072 -0.2169 -0.3574 0.074 Uiso 1 calc R
C25 C 0.3666(8) -0.1825(6) -0.2967(6) 0.059(2) Uani 1 d .
H25 H 0.3445 -0.2344 -0.2792 0.071 Uiso 1 calc R
C26 C 0.3012(7) -0.1156(5) -0.2748(6) 0.054(2) Uani 1 d .
H26 H 0.2367 -0.1231 -0.2413 0.065 Uiso 1 calc R
C31 C 0.2789(7) 0.1265(5) -0.3526(6) 0.052(2) Uani 1 d .
C32 C 0.3609(7) 0.1849(6) -0.3458(7) 0.064(3) Uani 1 d .
H32 H 0.4040 0.1890 -0.2931 0.077 Uiso 1 calc R
C33 C 0.3777(8) 0.2379(6) -0.4198(10) 0.090(4) Uani 1 d .
H33 H 0.4337 0.2765 -0.4168 0.108 Uiso 1 calc R
C34 C 0.3112(12) 0.2332(8) -0.4981(9) 0.094(5) Uani 1 d .
H34 H 0.3217 0.2692 -0.5465 0.112 Uiso 1 calc R
C35 C 0.2330(12) 0.1771(7) -0.5026(7) 0.088(4) Uani 1 d .
H35 H 0.1896 0.1736 -0.5552 0.105 Uiso 1 calc R
C36 C 0.2137(9) 0.1229(6) -0.4309(6) 0.070(3) Uani 1 d .
H36 H 0.1575 0.0846 -0.4355 0.084 Uiso 1 calc R
C41 C 0.1725(6) 0.0682(5) 0.1638(5) 0.0424(18) Uani 1 d .
C42 C 0.2820(6) 0.0927(5) 0.1812(6) 0.053(2) Uani 1 d .
H42 H 0.3289 0.0582 0.2136 0.064 Uiso 1 calc R
C43 C 0.3217(8) 0.1670(6) 0.1513(7) 0.063(2) Uani 1 d .
H43 H 0.3940 0.1826 0.1643 0.075 Uiso 1 calc R
C44 C 0.2535(9) 0.2174(6) 0.1026(7) 0.072(3) Uani 1 d .
H44 H 0.2795 0.2676 0.0827 0.086 Uiso 1 calc R
C45 C 0.1471(9) 0.1945(6) 0.0828(7) 0.077(3) Uani 1 d .
H45 H 0.1025 0.2284 0.0477 0.092 Uiso 1 calc R
C46 C 0.1059(7) 0.1224(5) 0.1143(6) 0.060(2) Uani 1 d .
H46 H 0.0325 0.1090 0.1026 0.072 Uiso 1 calc R
C51 C 0.2143(6) -0.0724(5) 0.2756(5) 0.0431(19) Uani 1 d .
C52 C 0.2239(7) -0.0305(6) 0.3567(6) 0.058(2) Uani 1 d .
H52 H 0.1838 0.0172 0.3652 0.069 Uiso 1 calc R
C53 C 0.2934(8) -0.0589(6) 0.4268(6) 0.070(3) Uani 1 d .
H53 H 0.2976 -0.0319 0.4827 0.083 Uiso 1 calc R
C54 C 0.3552(7) -0.1277(6) 0.4108(6) 0.057(2) Uani 1 d .
H54 H 0.4037 -0.1459 0.4559 0.068 Uiso 1 calc R
C55 C 0.3473(7) -0.1687(5) 0.3328(6) 0.053(2) Uani 1 d .
H55 H 0.3883 -0.2159 0.3247 0.064 Uiso 1 calc R
C56 C 0.2781(6) -0.1413(5) 0.2633(6) 0.049(2) Uani 1 d .
H56 H 0.2747 -0.1694 0.2082 0.058 Uiso 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'
Rh Rh -1.1178 0.9187 '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'
P P 0.1023 0.0942 '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'
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
C Rh P2 90.1(3) . 3
C Rh P1 94.5(3) . .
P2 Rh P1 174.23(8) 3 .
C Rh Cl 172.8(4) . .
P2 Rh Cl 89.27(8) 3 .
P1 Rh Cl 86.57(8) . .
C21 P1 C31 103.3(4) . .
C21 P1 C11 100.4(4) . .
C31 P1 C11 106.8(4) . .
C21 P1 Rh 120.9(3) . .
C31 P1 Rh 112.0(3) . .
C11 P1 Rh 112.0(3) . .
C41 P2 C51 104.8(4) . .
C41 P2 C18 102.1(4) . .
C51 P2 C18 108.3(4) . .
C41 P2 Rh 115.8(2) . 3
C51 P2 Rh 112.6(3) . 3
C18 P2 Rh 112.3(2) . 3
O C Rh 176.1(10) . .
C12 C11 P1 111.1(5) . .
C17 C12 C13 117.5(8) . .
C17 C12 C11 121.2(7) . .
C13 C12 C11 121.2(7) . .
C14 C13 C12 121.1(7) . .
C15 C14 C13 120.3(8) . .
C14 C15 C16 120.9(8) . .
C15 C16 C17 117.9(7) . .
C15 C16 C18 121.9(8) . .
C17 C16 C18 120.1(7) . .
C12 C17 C16 122.3(7) . .
C16 C18 P2 119.6(5) . .
C22 C21 C26 117.5(7) . .
C22 C21 P1 122.1(6) . .
C26 C21 P1 120.0(6) . .
C21 C22 C23 121.1(8) . .
C24 C23 C22 120.5(8) . .
C25 C24 C23 119.8(8) . .
C24 C25 C26 120.3(9) . .
C25 C26 C21 120.8(8) . .
C32 C31 C36 119.5(9) . .
C32 C31 P1 124.1(7) . .
C36 C31 P1 116.4(7) . .
C31 C32 C33 118.8(10) . .
C34 C33 C32 120.7(11) . .
C35 C34 C33 119.2(10) . .
C34 C35 C36 122.0(12) . .
C31 C36 C35 119.7(11) . .
C46 C41 C42 116.8(8) . .
C46 C41 P2 119.0(6) . .
C42 C41 P2 123.7(6) . .
C43 C42 C41 121.5(8) . .
C44 C43 C42 119.4(9) . .
C43 C44 C45 120.5(9) . .
C46 C45 C44 120.7(9) . .
C45 C46 C41 121.1(9) . .
C52 C51 C56 118.5(8) . .
C52 C51 P2 117.7(6) . .
C56 C51 P2 123.8(6) . .
C51 C52 C53 120.7(9) . .
C54 C53 C52 118.3(9) . .
C55 C54 C53 121.7(8) . .
C54 C55 C56 120.3(8) . .
C51 C56 C55 120.4(8) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Rh C 1.789(10) .
Rh P2 2.313(2) 3
Rh P1 2.330(2) .
Rh Cl 2.376(2) .
P1 C21 1.823(8) .
P1 C31 1.827(9) .
P1 C11 1.849(8) .
P2 C41 1.806(8) .
P2 C51 1.822(8) .
P2 C18 1.839(7) .
P2 Rh 2.313(2) 3
C O 1.155(11) .
C11 C12 1.503(11) .
C12 C17 1.379(10) .
C12 C13 1.383(11) .
C13 C14 1.375(11) .
C14 C15 1.366(11) .
C15 C16 1.377(10) .
C16 C17 1.399(11) .
C16 C18 1.507(10) .
C21 C22 1.387(11) .
C21 C26 1.398(11) .
C22 C23 1.388(11) .
C23 C24 1.370(12) .
C24 C25 1.367(12) .
C25 C26 1.394(12) .
C31 C32 1.384(12) .
C31 C36 1.388(12) .
C32 C33 1.405(14) .
C33 C34 1.398(18) .
C34 C35 1.323(17) .
C35 C36 1.396(14) .
C41 C46 1.400(11) .
C41 C42 1.407(11) .
C42 C43 1.384(12) .
C43 C44 1.367(13) .
C44 C45 1.370(13) .
C45 C46 1.367(13) .
C51 C52 1.375(11) .
C51 C56 1.383(11) .
C52 C53 1.402(12) .
C53 C54 1.377(13) .
C54 C55 1.327(12) .
C55 C56 1.388(11) .
