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# This file is available in the Crystallography Open Database (COD),
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# All data on this site have been placed in the public domain by the
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data_1200000
loop_
_publ_author_name
'Otto, Stefanus'
'Muller, Alfred Johannes'
_publ_section_title
;
cis-Dichlorobis(triethylarsine)platinum(II) and
cis-dichlorobis(triethylphosphine)platinum(II)
;
_journal_issue                 12
_journal_name_full             'Acta Crystallographica, Section C'
_journal_page_first            1405
_journal_page_last             1407
_journal_volume                57
_journal_year                  2001
_chemical_formula_iupac        '[Pt Cl2 (C6 H15 P1)2]'
_chemical_formula_moiety       'C12 H30 Cl2 P2 Pt'
_chemical_formula_sum          'C12 H30 Cl2 P2 Pt'
_chemical_formula_weight       502.29
_chemical_melting_point        ?
_chemical_name_common          ?
_chemical_name_systematic
;
cis-dichlorobis(triethylphosphine)platinum(II)
;
_symmetry_cell_setting         Monoclinic
_symmetry_space_group_name_H-M 'C c'
_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               117.31(3)
_cell_angle_gamma              90.00
_cell_formula_units_Z          4
_cell_length_a                 19.773(4)
_cell_length_b                 7.5310(15)
_cell_length_c                 13.726(3)
_cell_measurement_reflns_used  6951
_cell_measurement_temperature  293(2)
_cell_measurement_theta_max    31.66
_cell_measurement_theta_min    2.32
_cell_volume                   1816.1(6)
_computing_cell_refinement     'SAINT (Siemens, 1995)'
_computing_data_collection     'SMART (Siemens, 1995)'
_computing_data_reduction      SAINT
_computing_molecular_graphics  'DIAMOND (Brandenburg, 1999)'
_computing_publication_material SHELXL97
_computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution  'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature    293(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full .901
_diffrn_measured_fraction_theta_max .901
_diffrn_measurement_device_type 'Siemens SMART CCD'
_diffrn_measurement_method     \w
_diffrn_radiation_monochromator graphite
_diffrn_radiation_source       'rotating anode'
_diffrn_radiation_type         MoK\a
_diffrn_radiation_wavelength   .71073
_diffrn_reflns_av_R_equivalents .0530
_diffrn_reflns_av_sigmaI/netI  .0425
_diffrn_reflns_limit_h_max     22
_diffrn_reflns_limit_h_min     -28
_diffrn_reflns_limit_k_max     11
_diffrn_reflns_limit_k_min     -10
_diffrn_reflns_limit_l_max     17
_diffrn_reflns_limit_l_min     -19
_diffrn_reflns_number          9281
_diffrn_reflns_theta_full      32.03
_diffrn_reflns_theta_max       32.03
_diffrn_reflns_theta_min       2.94
_diffrn_standards_decay_%      none
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time ?
_diffrn_standards_number       'First 50 frames repeated after data collection.'
_exptl_absorpt_coefficient_mu  8.178
_exptl_absorpt_correction_T_max .229
_exptl_absorpt_correction_T_min .092
_exptl_absorpt_correction_type empirical
_exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour          colourless
_exptl_crystal_density_diffrn  1.837
_exptl_crystal_density_meas    ?
_exptl_crystal_density_method  'not measured'
_exptl_crystal_description     rectangular
_exptl_crystal_F_000           976
_exptl_crystal_size_max        .35
_exptl_crystal_size_mid        .30
_exptl_crystal_size_min        .18
_refine_diff_density_max       .978
_refine_diff_density_min       -2.063
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack '0.035(10), 1109 Friedel pairs'
_refine_ls_extinction_coef     ?
_refine_ls_extinction_method   none
_refine_ls_goodness_of_fit_ref 1.020
_refine_ls_hydrogen_treatment  constr
_refine_ls_matrix_type         full
_refine_ls_number_parameters   162
_refine_ls_number_reflns       4284
_refine_ls_number_restraints   2
_refine_ls_restrained_S_all    1.020
_refine_ls_R_factor_all        .0363
_refine_ls_R_factor_gt         .0341
_refine_ls_shift/su_max        <0.001
_refine_ls_shift/su_mean       .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0648P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme    calc
_refine_ls_wR_factor_gt        .0906
_refine_ls_wR_factor_ref       .0921
_reflns_number_gt              4059
_reflns_number_total           4284
_reflns_threshold_expression   I>2\s(I)
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_type_symbol
Pt .08960(2) .33029(2) .14145(2) .02873(7) Uani d . 1 . . Pt
P1 -.03044(11) .3783(3) .00820(15) .0323(3) Uani d . 1 . . P
P2 .15326(11) .4669(2) .06151(15) .0310(3) Uani d . 1 . . P
Cl1 .20485(12) .2581(3) .29721(16) .0456(4) Uani d . 1 . . Cl
Cl2 .02913(17) .1786(3) .2319(2) .0523(6) Uani d . 1 . . Cl
C111 -.0511(5) .5107(13) -.1136(8) .049(2) Uani d . 1 . . C
H11A -.0258 .6245 -.0897 .056(6) Uiso calc R 1 . . H
H11B -.0285 .4517 -.1544 .056(6) Uiso calc R 1 . . H
C112 -.1338(6) .5451(17) -.1910(10) .064(3) Uani d . 1 . . C
H11C -.1584 .4353 -.2235 .113(11) Uiso calc R 1 . . H
H11D -.1375 .6256 -.2475 .113(11) Uiso calc R 1 . . H
H11E -.1582 .5966 -.1511 .113(11) Uiso calc R 1 . . H
C121 -.0784(6) .1672(9) -.0468(9) .0429(19) Uani d . 1 . . C
H12A -.0771 .0963 .0130 .056(6) Uiso calc R 1 . . H
H12B -.1313 .1907 -.0971 .056(6) Uiso calc R 1 . . H
C122 -.0438(7) .0607(13) -.1061(10) .064(3) Uani d . 1 . . C
H12C -.0488 .1254 -.1694 .113(11) Uiso calc R 1 . . H
H12D -.0697 -.0510 -.1288 .113(11) Uiso calc R 1 . . H
H12E .0091 .0402 -.0579 .113(11) Uiso calc R 1 . . H
C131 -.0886(6) .4812(12) .0646(8) .0488(19) Uani d . 1 . . C
H13A -.1410 .4856 .0079 .056(6) Uiso calc R 1 . . H
H13B -.0869 .4073 .1235 .056(6) Uiso calc R 1 . . H
C132 -.0632(11) .6688(13) .1085(15) .073(4) Uani d . 1 . . C
H13C -.0113 .6661 .1645 .113(11) Uiso calc R 1 . . H
H13D -.0950 .7134 .1389 .113(11) Uiso calc R 1 . . H
H13E -.0674 .7448 .0498 .113(11) Uiso calc R 1 . . H
C211 .2563(5) .4640(12) .1434(7) .0455(17) Uani d . 1 . . C
H21A .2693 .5226 .2127 .056(6) Uiso calc R 1 . . H
H21B .2729 .3415 .1594 .056(6) Uiso calc R 1 . . H
C212 .3006(6) .5532(15) .0900(9) .055(2) Uani d . 1 . . C
H21C .2826 .5093 .0166 .113(11) Uiso calc R 1 . . H
H21D .3538 .5269 .1318 .113(11) Uiso calc R 1 . . H
H21E .2931 .6794 .0880 .113(11) Uiso calc R 1 . . H
C221 .1378(6) .3677(13) -.0688(8) .0455(18) Uani d . 1 . . C
H22A .0836 .3611 -.1175 .056(6) Uiso calc R 1 . . H
H22B .1606 .4430 -.1032 .056(6) Uiso calc R 1 . . H
C222 .1726(11) .1801(12) -.0526(13) .071(4) Uani d . 1 . . C
H22C .2267 .1893 -.0251 .113(11) Uiso calc R 1 . . H
H22D .1510 .1184 -.1214 .113(11) Uiso calc R 1 . . H
H22E .1617 .1159 -.0010 .113(11) Uiso calc R 1 . . H
C231 .1332(6) .7041(11) .0355(9) .047(2) Uani d . 1 . . C
H23A .1643 .7531 .0042 .056(6) Uiso calc R 1 . . H
H23B .0802 .7204 -.0172 .056(6) Uiso calc R 1 . . H
C232 .1498(10) .8042(15) .1424(14) .074(4) Uani d . 1 . . C
H23C .1326 .7344 .1852 .113(11) Uiso calc R 1 . . H
H23D .1236 .9161 .1247 .113(11) Uiso calc R 1 . . H
H23E .2036 .8244 .1836 .113(11) Uiso calc R 1 . . H
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
Pt .02999(12) .03011(10) .02696(10) .00048(11) .01382(8) .00179(11)
P1 .0290(9) .0342(7) .0346(8) .0027(7) .0154(7) .0041(7)
P2 .0317(8) .0308(7) .0311(8) -.0016(6) .0150(7) .0018(6)
Cl1 .0347(9) .0601(12) .0355(9) .0036(8) .0104(7) .0104(8)
Cl2 .0498(14) .0678(14) .0450(12) -.0028(9) .0265(11) .0167(8)
C111 .032(4) .065(5) .048(5) .007(4) .016(3) .022(4)
C112 .043(5) .083(6) .060(6) .015(5) .018(4) .033(5)
C121 .029(4) .044(4) .047(5) -.007(3) .010(4) -.003(3)
C122 .073(7) .040(4) .079(7) -.004(4) .034(6) -.015(4)
C131 .047(5) .059(5) .047(5) .012(4) .027(4) .003(3)
C132 .096(12) .057(7) .083(10) .015(5) .054(10) -.006(4)
C211 .037(4) .056(4) .042(4) -.001(3) .017(3) .009(3)
C212 .042(5) .071(6) .053(5) -.016(4) .023(4) .002(4)
C221 .048(5) .049(4) .044(4) .001(4) .025(4) -.005(3)
C222 .106(13) .053(6) .074(9) -.007(5) .057(9) -.022(4)
C231 .048(5) .034(3) .058(5) -.008(3) .025(4) .001(3)
C232 .096(11) .046(5) .091(10) -.010(5) .052(9) -.016(5)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P .1023 .0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl .1484 .1585 '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'