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#$Date: 2019-11-28 12:43:44 +0200 (Thu, 28 Nov 2019) $
#$Revision: 243835 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/23/7702350.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_7702350
loop_
_publ_author_name
'Harvey, Pierre D.'
'Eichhöfer, Andreas'
'Fenske, Dieter'
_publ_section_title
;
 Preparation and structures of the mixed-metal clusters Pt2M2Se2Cl2(PPh3)4
 (M = Cu, Ag) and Pd2Au2Se2(SeH)2(PPh3)4. An entry to
 ternary clusters
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3901
_journal_paper_doi               10.1039/a807414c
_journal_year                    1998
_chemical_formula_structural     '[Pt2Cu2Se2Cl2(PPh3)4]*2C4H8O'
_chemical_formula_sum            'C80 H60 Cl2 Cu2 O2 P4 Pt2 Se2'
_chemical_formula_weight         1923.24
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'P 1 21/n 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                 102.62(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.828(3)
_cell_length_b                   14.221(3)
_cell_length_c                   18.032(4)
_cell_measurement_temperature    200(2)
_cell_volume                     3710.5(14)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoKa
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1104
_diffrn_reflns_av_sigmaI/netI    0.0737
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            18254
_diffrn_reflns_theta_max         26.01
_diffrn_reflns_theta_min         2.16
_exptl_absorpt_coefficient_mu    5.509
_exptl_crystal_density_diffrn    1.721
_exptl_crystal_F_000             1864
_refine_diff_density_max         2.966
_refine_diff_density_min         -2.924
_refine_diff_density_rms         0.269
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.013
_refine_ls_goodness_of_fit_obs   1.027
_refine_ls_matrix_type           full
_refine_ls_number_parameters     399
_refine_ls_number_reflns         7116
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.020
_refine_ls_restrained_S_obs      1.027
_refine_ls_R_factor_all          0.0685
_refine_ls_R_factor_obs          0.0632
_refine_ls_shift/esd_max         0.015
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s²(Fo²)+( 0.1256P)²+11.2328P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1786
_refine_ls_wR_factor_obs         0.1696
_reflns_number_observed          6364
_reflns_number_total             7117
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            807414c.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[s^2^(Fo^2^)+( 0.1256P)^2^+11.2328P] where P=(Fo^2^+2Fc^2^)/3'
was changed to 'calc'. A new data item '_refine_ls_weighting_details'
was created with the value set to 'w=1/[s^2^(Fo^2^)+(
0.1256P)^2^+11.2328P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        3710.5(13)
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7702350
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Pt1 Pt 0.41114(2) 0.50839(2) 0.059092(14) 0.02223(14) Uani 1 d .
Se1 Se 0.54617(5) 0.41026(5) 0.05028(4) 0.0305(2) Uani 1 d .
Cu1 Cu 0.61870(7) 0.54394(9) 0.10080(6) 0.0468(3) Uani 1 d .
Cl1 Cl 0.6931(2) 0.6666(2) 0.1461(2) 0.0824(10) Uani 1 d .
P1 P 0.37824(12) 0.41209(12) 0.15066(10) 0.0246(4) Uani 1 d .
P2 P 0.30268(12) 0.62360(13) 0.05737(10) 0.0259(4) Uani 1 d .
C1 C 0.2575(5) 0.3738(5) 0.1276(4) 0.0288(14) Uani 1 d .
C2 C 0.2223(5) 0.3495(5) 0.0514(5) 0.035(2) Uani 1 d .
H2 H 0.2598(5) 0.3537(5) 0.0150(5) 0.043 Uiso 1 calc R
C3 C 0.1301(6) 0.3189(6) 0.0299(5) 0.046(2) Uani 1 d .
H3 H 0.1057(6) 0.3010(6) -0.0213(5) 0.055 Uiso 1 calc R
C4 C 0.0752(6) 0.3144(7) 0.0812(6) 0.052(2) Uani 1 d .
H4 H 0.0128(6) 0.2943(7) 0.0655(6) 0.062 Uiso 1 calc R
C5 C 0.1099(5) 0.3389(7) 0.1559(5) 0.046(2) Uani 1 d .
H5 H 0.0714(5) 0.3361(7) 0.1916(5) 0.055 Uiso 1 calc R
C6 C 0.2015(6) 0.3679(6) 0.1791(5) 0.038(2) Uani 1 d .
H6 H 0.2254(6) 0.3837(6) 0.2308(5) 0.045 Uiso 1 calc R
C7 C 0.4049(5) 0.4588(5) 0.2458(4) 0.0287(14) Uani 1 d .
C8 C 0.3909(6) 0.4085(6) 0.3081(4) 0.039(2) Uani 1 d .
H8 H 0.3669(6) 0.3464(6) 0.3016(4) 0.047 Uiso 1 calc R
C9 C 0.4120(6) 0.4492(8) 0.3807(5) 0.052(2) Uani 1 d .
H9 H 0.4001(6) 0.4151(8) 0.4228(5) 0.062 Uiso 1 calc R
C10 C 0.4494(8) 0.5369(9) 0.3916(5) 0.058(3) Uani 1 d .
H10 H 0.4616(8) 0.5642(9) 0.4409(5) 0.069 Uiso 1 calc R
C11 C 0.4695(7) 0.5863(7) 0.3314(6) 0.056(3) Uani 1 d .
H11 H 0.4988(7) 0.6460(7) 0.3393(6) 0.067 Uiso 1 calc R
C12 C 0.4462(6) 0.5475(6) 0.2585(5) 0.039(2) Uani 1 d .
H12 H 0.4586(6) 0.5820(6) 0.2168(5) 0.047 Uiso 1 calc R
C13 C 0.4457(5) 0.3034(5) 0.1613(4) 0.0259(13) Uani 1 d .
C14 C 0.5289(5) 0.2978(6) 0.2142(5) 0.040(2) Uani 1 d .
H14 H 0.5457(5) 0.3472(6) 0.2501(5) 0.048 Uiso 1 calc R
C15 C 0.5878(6) 0.2225(6) 0.2159(6) 0.051(2) Uani 1 d .
H15 H 0.6435(6) 0.2195(6) 0.2538(6) 0.062 Uiso 1 calc R
C16 C 0.5667(7) 0.1529(6) 0.1638(6) 0.052(2) Uani 1 d .
H16 H 0.6077(7) 0.1013(6) 0.1652(6) 0.063 Uiso 1 calc R
C17 C 0.4853(7) 0.1563(7) 0.1082(6) 0.054(2) Uani 1 d .
H17 H 0.4712(7) 0.1082(7) 0.0709(6) 0.065 Uiso 1 calc R
C18 C 0.4250(6) 0.2308(6) 0.1078(5) 0.040(2) Uani 1 d .
H18 H 0.3686(6) 0.2327(6) 0.0707(5) 0.047 Uiso 1 calc R
C19 C 0.3552(5) 0.7354(5) 0.0919(4) 0.034(2) Uani 1 d .
C20 C 0.4497(6) 0.7496(6) 0.1015(5) 0.037(2) Uani 1 d .
H20 H 0.4881(6) 0.6994(6) 0.0922(5) 0.044 Uiso 1 calc R
C21 C 0.4884(7) 0.8360(7) 0.1245(6) 0.053(2) Uani 1 d .
H21 H 0.5531(7) 0.8449(7) 0.1305(6) 0.063 Uiso 1 calc R
C22 C 0.4340(9) 0.9096(7) 0.1388(5) 0.060(3) Uani 1 d .
H22 H 0.4613(9) 0.9688(7) 0.1545(5) 0.072 Uiso 1 calc R
C23 C 0.3395(8) 0.8974(6) 0.1304(5) 0.052(2) Uani 1 d .
H23 H 0.3020(8) 0.9472(6) 0.1417(5) 0.062 Uiso 1 calc R
C24 C 0.3006(7) 0.8112(5) 0.1053(5) 0.043(2) Uani 1 d .
H24 H 0.2355(7) 0.8035(5) 0.0970(5) 0.052 Uiso 1 calc R
C25 C 0.2390(5) 0.6473(6) -0.0397(4) 0.034(2) Uani 1 d .
C26 C 0.1997(5) 0.5725(7) -0.0833(5) 0.044(2) Uani 1 d .
H26 H 0.2035(5) 0.5110(7) -0.0622(5) 0.053 Uiso 1 calc R
C27 C 0.1535(7) 0.5874(10) -0.1601(6) 0.063(3) Uani 1 d .
H27 H 0.1247(7) 0.5366(10) -0.1904(6) 0.076 Uiso 1 calc R
C28 C 0.1512(7) 0.6768(10) -0.1900(6) 0.073(4) Uani 1 d .
H28 H 0.1204(7) 0.6870(10) -0.2413(6) 0.088 Uiso 1 calc R
C29 C 0.1923(7) 0.7512(9) -0.1473(6) 0.063(3) Uani 1 d .
H29 H 0.1908(7) 0.8121(9) -0.1693(6) 0.076 Uiso 1 calc R
C30 C 0.2362(6) 0.7374(7) -0.0717(5) 0.048(2) Uani 1 d .
H30 H 0.2643(6) 0.7889(7) -0.0418(5) 0.058 Uiso 1 calc R
C31 C 0.2127(5) 0.6112(5) 0.1120(5) 0.034(2) Uani 1 d .
C32 C 0.1234(6) 0.5822(6) 0.0773(5) 0.043(2) Uani 1 d .
H32 H 0.1079(6) 0.5690(6) 0.0244(5) 0.052 Uiso 1 calc R
C33 C 0.0563(7) 0.5729(8) 0.1219(7) 0.057(3) Uani 1 d .
H33 H -0.0041(7) 0.5513(8) 0.0994(7) 0.069 Uiso 1 calc R
C34 C 0.0788(8) 0.5950(8) 0.1978(7) 0.062(3) Uani 1 d .
H34 H 0.0330(8) 0.5906(8) 0.2272(7) 0.074 Uiso 1 calc R
C35 C 0.1657(8) 0.6231(7) 0.2313(6) 0.055(3) Uani 1 d .
H35 H 0.1802(8) 0.6365(7) 0.2842(6) 0.065 Uiso 1 calc R
C36 C 0.2336(6) 0.6326(6) 0.1899(5) 0.041(2) Uani 1 d .
H36 H 0.2938(6) 0.6534(6) 0.2140(5) 0.050 Uiso 1 calc R
O1 O 0.6912(6) 0.9687(7) 0.1350(6) 0.079(2) Uiso 1 d .
C37 C 0.7819(9) 0.9359(10) 0.1721(8) 0.075(3) Uiso 1 d .
C38 C 0.8259(10) 0.8953(10) 0.1085(9) 0.084(4) Uiso 1 d .
C39 C 0.7730(13) 0.9439(15) 0.0359(12) 0.115(6) Uiso 1 d .
C40 C 0.6843(13) 0.9713(13) 0.0559(11) 0.103(5) Uiso 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'
P P 0.1023 0.0942 '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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Se Se -0.0929 2.2259 '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'
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
P1 Pt1 P2 100.30(7) . .
P1 Pt1 Se1 90.68(5) . .
P2 Pt1 Se1 167.96(5) . .
P1 Pt1 Se1 170.75(5) . 3_665
P2 Pt1 Se1 87.49(5) . 3_665
Se1 Pt1 Se1 82.04(3) . 3_665
P1 Pt1 Cu1 123.56(5) . 3_665
P2 Pt1 Cu1 102.40(5) . 3_665
Se1 Pt1 Cu1 75.09(4) . 3_665
Se1 Pt1 Cu1 49.01(3) 3_665 3_665
P1 Pt1 Cu1 106.59(5) . .
P2 Pt1 Cu1 123.57(5) . .
Se1 Pt1 Cu1 47.26(3) . .
Se1 Pt1 Cu1 72.53(4) 3_665 .
Cu1 Pt1 Cu1 102.31(4) 3_665 .
Cu1 Se1 Pt1 79.70(4) . .
Cu1 Se1 Pt1 75.44(4) . 3_665
Pt1 Se1 Pt1 97.96(3) . 3_665
Cl1 Cu1 Se1 176.90(11) . .
Cl1 Cu1 Pt1 122.87(12) . 3_665
Se1 Cu1 Pt1 55.55(3) . 3_665
Cl1 Cu1 Pt1 129.90(10) . .
Se1 Cu1 Pt1 53.03(3) . .
Pt1 Cu1 Pt1 77.69(4) 3_665 .
C7 P1 C13 102.1(3) . .
C7 P1 C1 109.0(3) . .
C13 P1 C1 104.9(3) . .
C7 P1 Pt1 115.6(3) . .
C13 P1 Pt1 112.7(2) . .
C1 P1 Pt1 111.6(2) . .
C19 P2 C25 105.0(4) . .
C19 P2 C31 102.0(4) . .
C25 P2 C31 104.4(3) . .
C19 P2 Pt1 111.9(2) . .
C25 P2 Pt1 111.0(3) . .
C31 P2 Pt1 121.0(2) . .
C6 C1 C2 119.7(7) . .
C6 C1 P1 124.7(6) . .
C2 C1 P1 115.6(6) . .
C1 C2 C3 118.5(8) . .
C4 C3 C2 121.2(8) . .
C3 C4 C5 120.0(8) . .
C4 C5 C6 120.1(8) . .
C1 C6 C5 120.5(8) . .
C8 C7 C12 118.1(7) . .
C8 C7 P1 122.8(6) . .
C12 C7 P1 119.0(6) . .
C7 C8 C9 120.1(8) . .
C10 C9 C8 120.9(8) . .
C9 C10 C11 120.3(8) . .
C10 C11 C12 119.2(9) . .
C11 C12 C7 121.3(8) . .
C14 C13 C18 117.4(7) . .
C14 C13 P1 120.3(6) . .
C18 C13 P1 121.2(5) . .
C15 C14 C13 121.6(8) . .
C16 C15 C14 120.2(9) . .
C15 C16 C17 120.5(8) . .
C18 C17 C16 119.2(9) . .
C17 C18 C13 121.0(8) . .
C20 C19 C24 118.2(7) . .
C20 C19 P2 120.9(6) . .
C24 C19 P2 120.7(6) . .
C21 C20 C19 120.5(8) . .
C22 C21 C20 120.7(10) . .
C21 C22 C23 120.2(9) . .
C22 C23 C24 119.0(9) . .
C23 C24 C19 121.4(9) . .
C26 C25 C30 120.0(8) . .
C26 C25 P2 118.1(6) . .
C30 C25 P2 121.7(7) . .
C25 C26 C27 119.8(10) . .
C28 C27 C26 119.0(11) . .
C29 C28 C27 121.5(10) . .
C28 C29 C30 119.8(11) . .
C29 C30 C25 119.9(10) . .
C32 C31 C36 119.5(8) . .
C32 C31 P2 121.2(6) . .
C36 C31 P2 119.4(6) . .
C31 C32 C33 119.2(9) . .
C34 C33 C32 119.8(10) . .
C35 C34 C33 120.8(9) . .
C34 C35 C36 121.3(9) . .
C35 C36 C31 119.4(9) . .
C40 O1 C37 109.4(11) . .
O1 C37 C38 106.2(11) . .
C39 C38 C37 104.1(13) . .
C40 C39 C38 103.1(16) . .
O1 C40 C39 111.4(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 P1 2.279(2) .
Pt1 P2 2.291(2) .
Pt1 Se1 2.4741(8) .
Pt1 Se1 2.4847(8) 3_665
Pt1 Cu1 2.9162(12) 3_665
Pt1 Cu1 3.0467(13) .
Se1 Cu1 2.2743(14) .
Se1 Pt1 2.4848(8) 3_665
Cu1 Cl1 2.129(3) .
Cu1 Pt1 2.9162(12) 3_665
P1 C7 1.802(7) .
P1 C13 1.829(7) .
P1 C1 1.830(7) .
P2 C19 1.820(8) .
P2 C25 1.829(8) .
P2 C31 1.832(8) .
C1 C6 1.378(11) .
C1 C2 1.403(10) .
C2 C3 1.406(11) .
C3 C4 1.361(15) .
C4 C5 1.377(14) .
C5 C6 1.392(11) .
C7 C8 1.384(11) .
C7 C12 1.400(11) .
C8 C9 1.403(12) .
C9 C10 1.36(2) .
C10 C11 1.38(2) .
C11 C12 1.397(12) .
C13 C14 1.386(10) .
C13 C18 1.400(10) .
C14 C15 1.379(12) .
C15 C16 1.354(14) .
C16 C17 1.391(15) .
C17 C18 1.386(13) .
C19 C20 1.388(11) .
C19 C24 1.401(10) .
C20 C21 1.381(12) .
C21 C22 1.38(2) .
C22 C23 1.39(2) .
C23 C24 1.388(12) .
C25 C26 1.375(12) .
C25 C30 1.403(12) .
C26 C27 1.420(13) .
C27 C28 1.38(2) .
C28 C29 1.37(2) .
C29 C30 1.390(12) .
C31 C32 1.398(12) .
C31 C36 1.404(12) .
C32 C33 1.415(12) .
C33 C34 1.37(2) .
C34 C35 1.36(2) .
C35 C36 1.384(13) .
O1 C40 1.41(2) .
O1 C37 1.44(2) .
C37 C38 1.55(2) .
C38 C39 1.53(2) .
C39 C40 1.49(3) .
