#------------------------------------------------------------------------------
#$Date: 2016-03-23 15:22:11 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179324 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/21/4322116.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_4322116
loop_
_publ_author_name
'Larry R. Falvello'
'Juan Forniés'
'Antonio Martín'
'Julio Gómez'
'Elena Lalinde'
'M. Teresa Moreno'
'Jorge Sacristán'
_publ_section_title
;
 Synthesis of Heterobridged (μ-C\\tbCR)(μ-X) (X = PPh2, PPh2O)
 Platinum-Rhodium or Platinum-Iridium Dimers
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3116
_journal_page_last               3125
_journal_paper_doi               10.1021/ic9900049
_journal_volume                  38
_journal_year                    1999
_chemical_formula_sum            'C38 H39 O2 P2 Pt Rh'
_chemical_formula_weight         887.63
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_symmetry_cell_setting           monoclinic
_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
_cell_angle_alpha                99.098(14)
_cell_angle_beta                 108.339(12)
_cell_angle_gamma                113.11(2)
_cell_formula_units_Z            2
_cell_length_a                   11.427(2)
_cell_length_b                   12.882(2)
_cell_length_c                   14.692(2)
_cell_measurement_temperature    150(2)
_cell_volume                     1787.2(7)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_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  0.0263
_diffrn_reflns_av_sigmaI/netI    0.0520
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6619
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.05
_exptl_absorpt_coefficient_mu    4.491
_exptl_crystal_density_diffrn    1.649
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.618
_refine_diff_density_min         -0.664
_refine_diff_density_rms         0.127
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.021
_refine_ls_goodness_of_fit_obs   1.025
_refine_ls_matrix_type           full
_refine_ls_number_parameters     403
_refine_ls_number_reflns         6278
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.021
_refine_ls_restrained_S_obs      1.025
_refine_ls_R_factor_all          0.0458
_refine_ls_R_factor_obs          0.0320
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=3D1/[σ²(Fo²)+(0.0280P)²+1.3593P] where P=3D(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0708
_refine_ls_wR_factor_obs         0.0661
_reflns_number_observed          5462
_reflns_number_total             6278
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            ic9900049.cif
_cod_data_source_block           6a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=3D1/[\s^2^(Fo^2^)+(0.0280P)^2^+1.3593P] where P=3D(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=3D1/[\s^2^(Fo^2^)+(0.0280P)^2^+1.3593P] where
P=3D(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1787.2(4)
_cod_database_code               4322116
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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_group
Pt Pt -0.81733(2) 0.73635(2) 0.26611(2) 0.01582(7) Uani 1 d . .
Rh Rh -0.85244(5) 0.89545(4) 0.12888(3) 0.02175(11) Uani 1 d . .
P1 P -0.88898(14) 0.87972(12) 0.27403(10) 0.0169(3) Uani 1 d . .
P2 P -0.98431(14) 0.59581(12) 0.29364(11) 0.0178(3) Uani 1 d . .
H2 H -1.02414(14) 0.63811(12) 0.32731(11) 0.021 Uiso 1 calc R .
O1 O -1.1154(5) 0.9089(5) 0.0372(4) 0.0450(12) Uani 1 d . .
O2 O -0.8139(5) 0.8806(5) -0.0680(4) 0.0497(13) Uani 1 d . .
C1 C -0.6804(6) 0.8635(5) 0.2341(4) 0.0208(12) Uani 1 d . .
C2 C -0.6082(6) 0.9530(5) 0.2205(4) 0.0228(13) Uani 1 d . .
C3 C -0.4886(6) 1.0637(5) 0.2274(5) 0.0314(15) Uani 1 d . .
C4 C -0.3668(8) 1.0971(8) 0.3248(7) 0.087(4) Uani 1 d . .
H4A H -0.3293(47) 1.0410(39) 0.3183(19) 0.130 Uiso 1 calc R .
H4B H -0.3976(18) 1.0939(62) 0.3799(12) 0.130 Uiso 1 calc R .
H4C H -0.2938(32) 1.1780(25) 0.3398(29) 0.130 Uiso 1 calc R .
C5 C -0.4533(10) 1.0443(7) 0.1390(7) 0.089(4) Uani 1 d . .
H5A H -0.5309(34) 1.0305(65) 0.0772(11) 0.134 Uiso 1 calc R .
H5B H -0.4371(75) 0.9748(41) 0.1323(34) 0.134 Uiso 1 calc R .
H5C H -0.3686(46) 1.1150(28) 0.1493(27) 0.134 Uiso 1 calc R .
C6 C -0.5240(9) 1.1658(6) 0.2349(8) 0.070(3) Uani 1 d . .
H6A H -0.6036(41) 1.1473(25) 0.1725(19) 0.105 Uiso 1 calc R .
H6B H -0.4430(23) 1.2391(13) 0.2442(47) 0.105 Uiso 1 calc R .
H6C H -0.5482(62) 1.1768(36) 0.2928(28) 0.105 Uiso 1 calc R .
C7 C -0.7476(5) 0.6178(5) 0.2417(4) 0.0206(12) Uani 1 d . .
C8 C -0.7198(6) 0.5390(5) 0.2239(4) 0.0220(12) Uani 1 d . .
C9 C -0.6982(6) 0.4331(5) 0.1991(4) 0.0248(13) Uani 1 d . .
C10 C -0.8154(7) 0.3252(5) 0.2023(5) 0.036(2) Uani 1 d . .
H10A H -0.8141(28) 0.3408(15) 0.2702(10) 0.053 Uiso 1 calc R .
H10B H -0.8019(25) 0.2551(10) 0.1861(31) 0.053 Uiso 1 calc R .
H10C H -0.9057(7) 0.3103(23) 0.1526(23) 0.053 Uiso 1 calc R .
C11 C -0.5570(7) 0.4559(6) 0.2762(5) 0.042(2) Uani 1 d . .
H11A H -0.5538(19) 0.4742(40) 0.3446(6) 0.063 Uiso 1 calc R .
H11B H -0.4816(7) 0.5233(26) 0.2723(24) 0.063 Uiso 1 calc R .
H11C H -0.5453(22) 0.3846(15) 0.2611(21) 0.063 Uiso 1 calc R .
C12 C -0.7010(8) 0.4095(6) 0.0923(5) 0.041(2) Uani 1 d . .
H12A H -0.7887(22) 0.4005(40) 0.0437(7) 0.062 Uiso 1 calc R .
H12B H -0.6941(47) 0.3363(22) 0.0736(14) 0.062 Uiso 1 calc R .
H12C H -0.6219(28) 0.4767(19) 0.0917(10) 0.062 Uiso 1 calc R .
C13 C -1.0596(5) 0.8419(5) 0.2746(4) 0.0196(12) Uani 1 d . .
C14 C -1.1784(6) 0.7495(5) 0.1925(4) 0.0259(13) Uani 1 d . .
H14A H -1.1680(6) 0.7099(5) 0.1376(4) 0.031 Uiso 1 calc R .
C15 C -1.3095(6) 0.7153(6) 0.1900(5) 0.0310(14) Uani 1 d . .
H15A H -1.3892(6) 0.6538(6) 0.1330(5) 0.037 Uiso 1 calc R .
C16 C -1.3252(6) 0.7699(6) 0.2696(5) 0.035(2) Uani 1 d . .
H16A H -1.4160(6) 0.7461(6) 0.2680(5) 0.042 Uiso 1 calc R .
C17 C -1.2106(7) 0.8587(6) 0.3517(5) 0.037(2) Uani 1 d . .
H17A H -1.2221(7) 0.8954(6) 0.4073(5) 0.045 Uiso 1 calc R .
C18 C -1.0778(6) 0.8957(6) 0.3543(5) 0.0300(14) Uani 1 d . .
H18A H -0.9990(6) 0.9583(6) 0.4112(5) 0.036 Uiso 1 calc R .
C19 C -0.7670(5) 1.0209(5) 0.3758(4) 0.0174(11) Uani 1 d . .
C20 C -0.6576(6) 1.0295(5) 0.4575(4) 0.0271(13) Uani 1 d . .
H20A H -0.6510(6) 0.9596(5) 0.4644(4) 0.032 Uiso 1 calc R .
C21 C -0.5587(6) 1.1383(5) 0.5287(4) 0.0292(14) Uani 1 d . .
H21A H -0.4842(6) 1.1432(5) 0.5844(4) 0.035 Uiso 1 calc R .
C22 C -0.5669(6) 1.2407(5) 0.5197(5) 0.0286(14) Uani 1 d . .
H22A H -0.4974(6) 1.3158(5) 0.5687(5) 0.034 Uiso 1 calc R .
C23 C -0.6745(7) 1.2337(5) 0.4406(5) 0.0312(15) Uani 1 d . .
H23A H -0.6807(7) 1.3040(5) 0.4349(5) 0.037 Uiso 1 calc R .
C24 C -0.7750(6) 1.1245(5) 0.3685(4) 0.0261(13) Uani 1 d . .
H24A H -0.8500(6) 1.1203(5) 0.3136(4) 0.031 Uiso 1 calc R .
C25 C -0.9284(6) 0.5186(5) 0.3759(4) 0.0230(13) Uani 1 d . .
C26 C -1.0114(7) 0.4012(6) 0.3651(5) 0.039(2) Uani 1 d . .
H26A H -1.1023(7) 0.3572(6) 0.3114(5) 0.046 Uiso 1 calc R .
C27 C -0.9633(8) 0.3470(7) 0.4321(6) 0.049(2) Uani 1 d . .
H27A H -1.0208(8) 0.2663(7) 0.4240(6) 0.059 Uiso 1 calc R .
C28 C -0.8324(7) 0.4107(7) 0.5098(5) 0.042(2) Uani 1 d . .
H28A H -0.7993(7) 0.3740(7) 0.5558(5) 0.051 Uiso 1 calc R .
C29 C -0.7492(7) 0.5268(7) 0.5216(5) 0.041(2) Uani 1 d . .
H29A H -0.6585(7) 0.5705(7) 0.5755(5) 0.049 Uiso 1 calc R .
C30 C -0.7966(6) 0.5800(6) 0.4559(4) 0.0305(14) Uani 1 d . .
H30A H -0.7381(6) 0.6609(6) 0.4651(4) 0.037 Uiso 1 calc R .
C31 C -1.1291(6) 0.4836(5) 0.1781(4) 0.0206(12) Uani 1 d . .
C32 C -1.1023(6) 0.4460(5) 0.0952(4) 0.0267(13) Uani 1 d . .
H32A H -1.0091(6) 0.4777(5) 0.1007(4) 0.032 Uiso 1 calc R .
C33 C -1.2112(7) 0.3633(5) 0.0062(5) 0.0330(15) Uani 1 d . .
H33A H -1.1926(7) 0.3380(5) -0.0495(5) 0.040 Uiso 1 calc R .
C34 C -1.3465(7) 0.3168(6) -0.0031(5) 0.037(2) Uani 1 d . .
H34A H -1.4210(7) 0.2590(6) -0.0647(5) 0.045 Uiso 1 calc R .
C35 C -1.3739(7) 0.3544(6) 0.0774(5) 0.039(2) Uani 1 d . .
H35A H -1.4678(7) 0.3229(6) 0.0704(5) 0.047 Uiso 1 calc R .
C36 C -1.2663(6) 0.4375(5) 0.1687(5) 0.0296(14) Uani 1 d . .
H36A H -1.2861(6) 0.4624(5) 0.2239(5) 0.036 Uiso 1 calc R .
C37 C -1.0150(6) 0.9027(5) 0.0712(5) 0.0293(14) Uani 1 d . .
C38 C -0.8225(7) 0.8856(6) 0.0067(5) 0.034(2) Uani 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'
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'
Pt Pt -1.7033 8.3905 '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 Pt C7 95.5(2) . . ?
C1 Pt P2 175.5(2) . . ?
C7 Pt P2 87.5(2) . . ?
C1 Pt P1 77.4(2) . . ?
C7 Pt P1 171.2(2) . . ?
P2 Pt P1 99.38(5) . . ?
C1 Pt Rh 47.3(2) . . ?
C7 Pt Rh 123.8(2) . . ?
P2 Pt Rh 128.16(4) . . ?
P1 Pt Rh 47.49(4) . . ?
C37 Rh C38 92.9(3) . . ?
C37 Rh C1 161.9(2) . . ?
C38 Rh C1 103.5(2) . . ?
C37 Rh P1 91.4(2) . . ?
C38 Rh P1 171.4(2) . . ?
C1 Rh P1 71.32(14) . . ?
C37 Rh C2 162.0(2) . . ?
C38 Rh C2 88.1(2) . . ?
C1 Rh C2 29.7(2) . . ?
P1 Rh C2 90.03(14) . . ?
C37 Rh Pt 123.5(2) . . ?
C38 Rh Pt 124.9(2) . . ?
C1 Rh Pt 39.76(13) . . ?
P1 Rh Pt 46.80(4) . . ?
C2 Rh Pt 69.15(14) . . ?
C13 P1 C19 105.9(2) . . ?
C13 P1 Pt 119.2(2) . . ?
C19 P1 Pt 115.9(2) . . ?
C13 P1 Rh 120.9(2) . . ?
C19 P1 Rh 108.5(2) . . ?
Pt P1 Rh 85.71(5) . . ?
C25 P2 C31 107.3(3) . . ?
C25 P2 Pt 116.8(2) . . ?
C31 P2 Pt 113.4(2) . . ?
C2 C1 Pt 167.9(5) . . ?
C2 C1 Rh 80.0(4) . . ?
Pt C1 Rh 92.9(2) . . ?
C1 C2 C3 164.5(6) . . ?
C1 C2 Rh 70.3(4) . . ?
C3 C2 Rh 124.7(4) . . ?
C5 C3 C4 111.1(7) . . ?
C5 C3 C2 111.4(5) . . ?
C4 C3 C2 107.1(5) . . ?
C5 C3 C6 110.4(7) . . ?
C4 C3 C6 106.9(7) . . ?
C2 C3 C6 109.9(5) . . ?
C8 C7 Pt 173.5(5) . . ?
C7 C8 C9 174.9(6) . . ?
C8 C9 C10 109.0(5) . . ?
C8 C9 C11 110.0(5) . . ?
C10 C9 C11 109.5(5) . . ?
C8 C9 C12 109.2(5) . . ?
C10 C9 C12 109.6(5) . . ?
C11 C9 C12 109.5(5) . . ?
C18 C13 C14 118.0(5) . . ?
C18 C13 P1 123.3(4) . . ?
C14 C13 P1 118.6(4) . . ?
C15 C14 C13 121.1(6) . . ?
C16 C15 C14 119.9(6) . . ?
C17 C16 C15 120.2(6) . . ?
C16 C17 C18 120.5(6) . . ?
C13 C18 C17 120.2(6) . . ?
C20 C19 C24 118.5(5) . . ?
C20 C19 P1 120.9(4) . . ?
C24 C19 P1 120.3(4) . . ?
C21 C20 C19 120.4(6) . . ?
C20 C21 C22 120.4(6) . . ?
C23 C22 C21 120.0(5) . . ?
C22 C23 C24 120.2(6) . . ?
C23 C24 C19 120.5(6) . . ?
C26 C25 C30 117.8(6) . . ?
C26 C25 P2 123.3(5) . . ?
C30 C25 P2 118.9(5) . . ?
C25 C26 C27 120.7(6) . . ?
C28 C27 C26 119.6(7) . . ?
C27 C28 C29 120.4(6) . . ?
C30 C29 C28 120.0(7) . . ?
C29 C30 C25 121.5(6) . . ?
C36 C31 C32 119.5(5) . . ?
C36 C31 P2 121.3(4) . . ?
C32 C31 P2 119.2(4) . . ?
C33 C32 C31 119.9(6) . . ?
C34 C33 C32 120.8(6) . . ?
C33 C34 C35 119.7(6) . . ?
C34 C35 C36 121.1(6) . . ?
C31 C36 C35 119.1(6) . . ?
O1 C37 Rh 178.6(5) . . ?
O2 C38 Rh 174.8(6) . . ?
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
Pt C1 2.012(5) . ?
Pt C7 2.014(6) . ?
Pt P2 2.2556(15) . ?
Pt P1 2.2966(14) . ?
Pt Rh 3.1417(7) . ?
Rh C37 1.830(6) . ?
Rh C38 1.925(7) . ?
Rh C1 2.312(6) . ?
Rh P1 2.3226(15) . ?
Rh C2 2.418(6) . ?
P1 C13 1.817(5) . ?
P1 C19 1.823(5) . ?
P2 C25 1.804(6) . ?
P2 C31 1.813(6) . ?
O1 C37 1.138(7) . ?
O2 C38 1.125(7) . ?
C1 C2 1.216(8) . ?
C2 C3 1.500(8) . ?
C3 C5 1.489(9) . ?
C3 C4 1.501(10) . ?
C3 C6 1.517(9) . ?
C7 C8 1.192(8) . ?
C8 C9 1.490(8) . ?
C9 C10 1.526(8) . ?
C9 C11 1.532(8) . ?
C9 C12 1.538(8) . ?
C13 C18 1.380(8) . ?
C13 C14 1.400(8) . ?
C14 C15 1.373(8) . ?
C15 C16 1.366(9) . ?
C16 C17 1.368(9) . ?
C17 C18 1.387(8) . ?
C19 C20 1.386(8) . ?
C19 C24 1.392(8) . ?
C20 C21 1.372(8) . ?
C21 C22 1.382(9) . ?
C22 C23 1.360(9) . ?
C23 C24 1.384(8) . ?
C25 C26 1.384(8) . ?
C25 C30 1.390(8) . ?
C26 C27 1.392(9) . ?
C27 C28 1.371(10) . ?
C28 C29 1.368(10) . ?
C29 C30 1.366(9) . ?
C31 C36 1.392(8) . ?
C31 C32 1.405(8) . ?
C32 C33 1.374(8) . ?
C33 C34 1.372(9) . ?
C34 C35 1.379(10) . ?
C35 C36 1.389(9) . ?
