#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/06/7050610.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_7050610
loop_
_publ_author_name
'Phadnis, Prasad P.'
'Jain, Vimal K.'
'Klein, Axel'
'Schurr, Thilo'
'Kaim, Wolfgang'
_publ_section_title
;
 Tri(allyl)- and tri(methylallyl)arsine complexes of palladium(ii) and
 platinum(ii): synthesis, spectroscopy, photochemistry and structures
;
_journal_issue                   11
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1584
_journal_paper_doi               10.1039/b303990k
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C24 H42 As2 Cl2 Pt'
_chemical_formula_weight         746.41
_chemical_name_common
trans-Dichlorobis(tri(methylallyl)arsine)platinum(ii)
_chemical_name_systematic
trans-Dichlorobis(tri(methylallyl)arsine)platinum(II)
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_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-97
_cell_angle_alpha                108.190(17)
_cell_angle_beta                 102.878(18)
_cell_angle_gamma                97.604(14)
_cell_formula_units_Z            1
_cell_length_a                   8.6461(16)
_cell_length_b                   9.4107(17)
_cell_length_c                   9.532(3)
_cell_measurement_temperature    173(2)
_cell_volume                     701.0(3)
_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 0.976
_diffrn_measured_fraction_theta_max 0.976
_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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3522
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.33
_exptl_absorpt_coefficient_mu    7.546
_exptl_absorpt_correction_type   'empirical - psi scans'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.768
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             364
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.507
_refine_diff_density_min         -1.836
_refine_diff_density_rms         0.141
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     136
_refine_ls_number_reflns         3307
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.034
_refine_ls_R_factor_all          0.0349
_refine_ls_R_factor_gt           0.0293
_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)+(0.0398P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0700
_refine_ls_wR_factor_ref         0.0728
_reflns_number_gt                3013
_reflns_number_total             3307
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b303990k.txt
_cod_data_source_block           jain03a
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7050610
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_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
Pt1 Pt 0.5000 0.5000 0.0000 0.02038(7) Uani 1 2 d S . .
As1 As 0.69908(4) 0.60778(4) -0.09799(4) 0.02117(10) Uani 1 1 d . . .
Cl1 Cl 0.70371(12) 0.42176(16) 0.13934(15) 0.0409(3) Uani 1 1 d . . .
C11 C 0.8647(5) 0.7762(5) 0.0637(5) 0.0288(8) Uani 1 1 d . . .
H11A H 0.9504 0.7335 0.1138 0.035 Uiso 1 1 calc R . .
H11B H 0.9158 0.8426 0.0164 0.035 Uiso 1 1 calc R . .
C12 C 0.7975(5) 0.8716(5) 0.1835(5) 0.0317(9) Uani 1 1 d . . .
C13 C 0.8378(6) 0.8723(6) 0.3253(6) 0.0433(12) Uani 1 1 d . . .
H13A H 0.7938 0.9330 0.4001 0.052 Uiso 1 1 calc R . .
H13B H 0.9108 0.8121 0.3529 0.052 Uiso 1 1 calc R . .
C14 C 0.6837(7) 0.9639(7) 0.1344(7) 0.0539(15) Uani 1 1 d . . .
H14A H 0.6472 1.0202 0.2218 0.081 Uiso 1 1 calc R . .
H14B H 0.5895 0.8956 0.0512 0.081 Uiso 1 1 calc R . .
H14C H 0.7395 1.0368 0.0978 0.081 Uiso 1 1 calc R . .
C21 C 0.6243(5) 0.6861(5) -0.2637(5) 0.0300(9) Uani 1 1 d . . .
H21A H 0.5842 0.5980 -0.3620 0.036 Uiso 1 1 calc R . .
H21B H 0.5309 0.7324 -0.2459 0.036 Uiso 1 1 calc R . .
C22 C 0.7474(5) 0.8020(5) -0.2815(5) 0.0315(9) Uani 1 1 d . . .
C23 C 0.7387(6) 0.9459(6) -0.2435(6) 0.0423(11) Uani 1 1 d . . .
H23A H 0.6530 0.9789 -0.2037 0.051 Uiso 1 1 calc R . .
H23B H 0.8181 1.0177 -0.2558 0.051 Uiso 1 1 calc R . .
C24 C 0.8796(7) 0.7445(7) -0.3471(7) 0.0493(13) Uani 1 1 d . . .
H24A H 0.9500 0.8295 -0.3567 0.074 Uiso 1 1 calc R . .
H24B H 0.8308 0.6647 -0.4487 0.074 Uiso 1 1 calc R . .
H24C H 0.9442 0.7018 -0.2786 0.074 Uiso 1 1 calc R . .
C31 C 0.8261(5) 0.4588(5) -0.1773(5) 0.0284(8) Uani 1 1 d . . .
H31A H 0.9314 0.5150 -0.1773 0.034 Uiso 1 1 calc R . .
H31B H 0.8495 0.4010 -0.1071 0.034 Uiso 1 1 calc R . .
C32 C 0.7421(6) 0.3479(6) -0.3362(6) 0.0363(10) Uani 1 1 d . . .
C33 C 0.8109(8) 0.3343(7) -0.4479(6) 0.0527(14) Uani 1 1 d . . .
H33A H 0.9154 0.3954 -0.4283 0.063 Uiso 1 1 calc R . .
H33B H 0.7562 0.2633 -0.5484 0.063 Uiso 1 1 calc R . .
C34 C 0.5787(7) 0.2524(6) -0.3587(7) 0.0489(13) Uani 1 1 d . . .
H34A H 0.5454 0.1702 -0.4597 0.073 Uiso 1 1 calc R . .
H34B H 0.4986 0.3171 -0.3531 0.073 Uiso 1 1 calc R . .
H34C H 0.5855 0.2076 -0.2781 0.073 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
As As 0.0499 2.0058 '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
Cl1 Pt1 Cl1 180.00(6) 2_665 . ?
Cl1 Pt1 As1 92.06(3) 2_665 . ?
Cl1 Pt1 As1 87.94(3) . . ?
Cl1 Pt1 As1 87.94(3) 2_665 2_665 ?
Cl1 Pt1 As1 92.06(3) . 2_665 ?
As1 Pt1 As1 180.0 . 2_665 ?
C11 As1 C21 105.75(19) . . ?
C11 As1 C31 103.03(17) . . ?
C21 As1 C31 105.26(19) . . ?
C11 As1 Pt1 112.12(13) . . ?
C21 As1 Pt1 118.19(13) . . ?
C31 As1 Pt1 111.18(13) . . ?
C12 C11 As1 112.9(3) . . ?
C13 C12 C14 122.1(5) . . ?
C13 C12 C11 120.9(5) . . ?
C14 C12 C11 117.0(4) . . ?
C22 C21 As1 116.3(3) . . ?
C23 C22 C21 121.3(5) . . ?
C23 C22 C24 121.7(5) . . ?
C21 C22 C24 116.9(4) . . ?
C32 C31 As1 113.4(3) . . ?
C33 C32 C31 120.8(5) . . ?
C33 C32 C34 122.6(5) . . ?
C31 C32 C34 116.5(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
Pt1 Cl1 2.3063(11) 2_665 ?
Pt1 Cl1 2.3063(11) . ?
Pt1 As1 2.3895(5) . ?
Pt1 As1 2.3895(5) 2_665 ?
As1 C11 1.957(4) . ?
As1 C21 1.963(4) . ?
As1 C31 1.964(4) . ?
C11 C12 1.497(6) . ?
C12 C13 1.316(7) . ?
C12 C14 1.489(7) . ?
C21 C22 1.497(6) . ?
C22 C23 1.305(7) . ?
C22 C24 1.504(7) . ?
C31 C32 1.494(6) . ?
C32 C33 1.312(8) . ?
C32 C34 1.503(7) . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Cl1 Pt1 As1 C11 115.21(14) 2_665 . . . ?
Cl1 Pt1 As1 C11 -64.79(14) . . . . ?
As1 Pt1 As1 C11 -115(100) 2_665 . . . ?
Cl1 Pt1 As1 C21 -8.18(16) 2_665 . . . ?
Cl1 Pt1 As1 C21 171.82(16) . . . . ?
As1 Pt1 As1 C21 122(100) 2_665 . . . ?
Cl1 Pt1 As1 C31 -130.05(13) 2_665 . . . ?
Cl1 Pt1 As1 C31 49.95(13) . . . . ?
As1 Pt1 As1 C31 0(100) 2_665 . . . ?
C21 As1 C11 C12 94.0(4) . . . . ?
C31 As1 C11 C12 -155.7(3) . . . . ?
Pt1 As1 C11 C12 -36.1(4) . . . . ?
As1 C11 C12 C13 112.5(4) . . . . ?
As1 C11 C12 C14 -67.2(5) . . . . ?
C11 As1 C21 C22 31.2(4) . . . . ?
C31 As1 C21 C22 -77.4(4) . . . . ?
Pt1 As1 C21 C22 157.7(3) . . . . ?
As1 C21 C22 C23 -108.4(5) . . . . ?
As1 C21 C22 C24 72.5(5) . . . . ?
C11 As1 C31 C32 -158.5(3) . . . . ?
C21 As1 C31 C32 -47.9(4) . . . . ?
Pt1 As1 C31 C32 81.2(3) . . . . ?
As1 C31 C32 C33 123.0(5) . . . . ?
As1 C31 C32 C34 -58.2(5) . . . . ?
