#------------------------------------------------------------------------------
#$Date: 2016-02-16 02:10:39 +0100 (mar 16 de feb de 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/08/7010871.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_7010871
loop_
_publ_author_name
'Berenguer, Jesús R.'
'Forniés, Juan'
'Lalinde, Elena'
'Martín, Antonio'
'Serrano, Blanca'
_publ_section_title
;
 Preparation and characterisation of neutral double- and mono-alkynyl
 bridged diplatinum complexes†
;
_journal_issue                   19
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2926
_journal_paper_doi               10.1039/b104783n
_journal_year                    2001
_chemical_formula_sum            'C62.5 H51 Cl F10 O2 P2 Pt2'
_chemical_formula_weight         1511.60
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 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                 115.56(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   27.468(6)
_cell_length_b                   10.055(2)
_cell_length_c                   23.037(5)
_cell_measurement_temperature    293(2)
_cell_volume                     5740(3)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(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  0.0528
_diffrn_reflns_av_sigmaI/netI    0.0330
_diffrn_reflns_limit_h_max       32
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            5178
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    5.047
_exptl_crystal_density_diffrn    1.749
_exptl_crystal_F_000             2940
_refine_diff_density_max         1.111
_refine_diff_density_min         -1.438
_refine_diff_density_rms         0.125
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.094
_refine_ls_goodness_of_fit_obs   1.140
_refine_ls_matrix_type           full
_refine_ls_number_parameters     375
_refine_ls_number_reflns         5029
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.282
_refine_ls_restrained_S_obs      1.145
_refine_ls_R_factor_all          0.0543
_refine_ls_R_factor_obs          0.0326
_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==1/[σ²(Fo²)+(0.0402P)²+39.0659P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0988
_refine_ls_wR_factor_obs         0.0763
_reflns_number_observed          3865
_reflns_number_total             5037
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b104783n.txt
_cod_data_source_block           7
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w==1/[\s^2^(Fo^2^)+(0.0402P)^2^+39.0659P] 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^)+(0.0402P)^2^+39.0659P] 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        5739.8(20)
_cod_original_sg_symbol_H-M      C2/c
_cod_original_formula_sum        'C62.50 H51 Cl F10 O2 P2 Pt2'
_cod_database_code               7010871
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'
'-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_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 0.064634(9) -0.37511(3) 0.305177(10) 0.02287(9) Uani 1 d . .
P P 0.13505(6) -0.4261(2) 0.28455(8) 0.0239(3) Uani 1 d . .
F2 F 0.0501(2) -0.6381(5) 0.3711(2) 0.0528(12) Uani 1 d . .
F3 F 0.0982(2) -0.7359(5) 0.4905(3) 0.0664(15) Uani 1 d . .
F4 F 0.1812(2) -0.6014(5) 0.5841(2) 0.070(2) Uani 1 d . .
F5 F 0.2152(2) -0.3694(6) 0.5546(2) 0.0672(14) Uani 1 d . .
F6 F 0.1663(2) -0.2653(4) 0.4369(2) 0.0444(10) Uani 1 d . .
C1 C 0.1041(2) -0.4448(7) 0.3982(3) 0.0269(14) Uani 1 d . .
C2 C 0.0903(3) -0.5645(7) 0.4155(3) 0.035(2) Uani 1 d . .
C3 C 0.1150(3) -0.6182(8) 0.4770(4) 0.043(2) Uani 1 d . .
C4 C 0.1564(3) -0.5504(9) 0.5235(3) 0.047(2) Uani 1 d . .
C5 C 0.1737(3) -0.4330(9) 0.5091(3) 0.044(2) Uani 1 d . .
C6 C 0.1467(3) -0.3831(7) 0.4473(3) 0.0323(15) Uani 1 d . .
C7 C 0.1238(3) -0.5500(7) 0.2225(3) 0.0301(15) Uani 1 d . .
C8 C 0.0736(3) -0.6008(8) 0.1855(4) 0.048(2) Uani 1 d . .
H8 H 0.0440(3) -0.5735(8) 0.1922(4) 0.057 Uiso 1 calc R .
C9 C 0.0672(3) -0.6926(11) 0.1383(5) 0.073(3) Uani 1 d . .
H9 H 0.0331(3) -0.7277(11) 0.1139(5) 0.087 Uiso 1 calc R .
C10 C 0.1094(4) -0.7336(9) 0.1263(4) 0.061(3) Uani 1 d . .
H10 H 0.1040(4) -0.7931(9) 0.0932(4) 0.073 Uiso 1 calc R .
C11 C 0.1596(3) -0.6859(8) 0.1639(4) 0.046(2) Uani 1 d . .
H11 H 0.1890(3) -0.7148(8) 0.1573(4) 0.056 Uiso 1 calc R .
C12 C 0.1672(3) -0.5944(8) 0.2119(4) 0.042(2) Uani 1 d . .
H12 H 0.2016(3) -0.5623(8) 0.2374(4) 0.051 Uiso 1 calc R .
C13 C 0.1950(2) -0.4906(7) 0.3518(3) 0.0282(15) Uani 1 d . .
C14 C 0.1938(3) -0.6215(8) 0.3705(3) 0.038(2) Uani 1 d . .
H14 H 0.1638(3) -0.6743(8) 0.3476(3) 0.045 Uiso 1 calc R .
C15 C 0.2369(3) -0.6730(9) 0.4226(4) 0.049(2) Uani 1 d . .
H15 H 0.2360(3) -0.7608(9) 0.4348(4) 0.058 Uiso 1 calc R .
C16 C 0.2815(3) -0.5960(9) 0.4570(3) 0.047(2) Uani 1 d . .
H16 H 0.3104(3) -0.6310(9) 0.4926(3) 0.056 Uiso 1 calc R .
C17 C 0.2830(3) -0.4673(10) 0.4384(4) 0.048(2) Uani 1 d . .
H17 H 0.3131(3) -0.4150(10) 0.4613(4) 0.058 Uiso 1 calc R .
C18 C 0.2394(3) -0.4136(8) 0.3849(3) 0.035(2) Uani 1 d . .
H18 H 0.2407(3) -0.3264(8) 0.3722(3) 0.042 Uiso 1 calc R .
C19 C 0.1571(2) -0.2747(7) 0.2590(3) 0.0285(15) Uani 1 d . .
C20 C 0.1592(3) -0.1581(8) 0.2922(4) 0.047(2) Uani 1 d . .
H20 H 0.1495(3) -0.1595(8) 0.3262(4) 0.056 Uiso 1 calc R .
C21 C 0.1754(4) -0.0417(9) 0.2757(5) 0.059(2) Uani 1 d . .
H21 H 0.1781(4) 0.0350(9) 0.2995(5) 0.071 Uiso 1 calc R .
C22 C 0.1877(3) -0.0377(9) 0.2237(5) 0.053(2) Uani 1 d . .
H22 H 0.1976(3) 0.0422(9) 0.2115(5) 0.064 Uiso 1 calc R .
C23 C 0.1852(3) -0.1515(8) 0.1900(4) 0.050(2) Uani 1 d . .
H23 H 0.1938(3) -0.1490(8) 0.1551(4) 0.060 Uiso 1 calc R .
C24 C 0.1703(3) -0.2693(8) 0.2075(4) 0.041(2) Uani 1 d . .
H24 H 0.1689(3) -0.3464(8) 0.1846(4) 0.049 Uiso 1 calc R .
C25 C 0.0229(2) -0.3176(7) 0.2129(3) 0.0255(14) Uani 1 d . .
C26 C -0.0064(3) -0.2735(7) 0.1597(3) 0.034(2) Uani 1 d . .
C27 C -0.0172(3) -0.1847(9) 0.1038(3) 0.063(3) Uani 1 d D .
C28 C -0.0435(5) -0.2552(11) 0.0421(3) 0.096(5) Uani 1 d D .
H28A H -0.0502(5) -0.1949(11) 0.0065(3) 0.115 Uiso 1 calc R .
H28B H -0.0776(5) -0.2929(11) 0.0370(3) 0.115 Uiso 1 calc R .
C29 C -0.0056(6) -0.3616(14) 0.0438(6) 0.118(5) Uani 1 d D .
H29A H -0.0209(6) -0.4111(14) 0.0044(6) 0.176 Uiso 1 calc R .
H29B H 0.0007(6) -0.4201(14) 0.0793(6) 0.176 Uiso 1 calc R .
H29C H 0.0279(6) -0.3226(14) 0.0490(6) 0.176 Uiso 1 calc R .
O1 O 0.0345(3) -0.1169(11) 0.1136(4) 0.112(4) Uani 0.55 d P 1
C32 C 0.0345(3) -0.1169(11) 0.1136(4) 0.112(4) Uani 0.45 d PD 2
H32A H 0.0428(9) -0.0500(19) 0.1469(7) 0.135 Uiso 0.45 calc PR 2
H32B H 0.0634(9) -0.1821(19) 0.1292(7) 0.135 Uiso 0.45 calc PR 2
C30 C 0.0342(9) -0.0517(19) 0.0551(7) 0.085(6) Uani 0.55 d PD .
H30A H 0.0686(9) -0.0111(19) 0.0658(7) 0.128 Uiso 0.55 calc PR 2
H30B H 0.0065(9) 0.0151(19) 0.0399(7) 0.128 Uiso 0.55 calc PR 2
H30C H 0.0271(9) -0.1172(19) 0.0222(7) 0.128 Uiso 0.55 calc PR 2
O2 O -0.0637(4) -0.0909(14) 0.0885(7) 0.185(10) Uani 0.45 d P 1
C33 C -0.0637(4) -0.0909(14) 0.0885(7) 0.185(10) Uani 0.55 d PD 2
H33A H -0.0658(15) -0.0310(23) 0.0544(11) 0.222 Uiso 0.55 calc PR 2
H33B H -0.0970(15) -0.1414(23) 0.0729(11) 0.222 Uiso 0.55 calc PR 2
C31 C -0.0580(15) -0.0110(23) 0.1460(11) 0.227(35) Uani 0.45 d PD .
H31A H -0.0884(15) 0.0475(23) 0.1343(11) 0.340 Uiso 0.45 calc PR 2
H31B H -0.0254(15) 0.0405(23) 0.1610(11) 0.340 Uiso 0.45 calc PR 2
H31C H -0.0565(15) -0.0699(23) 0.1795(11) 0.340 Uiso 0.45 calc PR 2
Cl Cl 0.0545(6) -0.8877(10) 0.2598(6) 0.195(6) Uani 0.50 d P .
C34 C 0.0000 -0.8120(49) 0.2500 0.118(15) Uani 0.50 d SP .
H34A H 0.0093 -0.7543(49) 0.2870 0.142 Uiso 0.25 calc PR .
H34B H -0.0093 -0.7543(49) 0.2130 0.142 Uiso 0.25 calc PR .
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'
F F 0.0171 0.0103 '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'
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
C25 Pt C1 176.2(3) . . ?
C25 Pt P 89.6(2) . . ?
C1 Pt P 91.6(2) . . ?
C25 Pt C26 94.4(2) . 2 ?
C1 Pt C26 85.4(2) . 2 ?
P Pt C26 164.4(2) . 2 ?
C25 Pt C25 70.5(3) . 2 ?
C1 Pt C25 108.0(2) . 2 ?
P Pt C25 159.6(2) . 2 ?
C26 Pt C25 30.5(2) 2 2 ?
C7 P C13 102.1(3) . . ?
C7 P C19 106.6(3) . . ?
C13 P C19 105.5(3) . . ?
C7 P Pt 117.0(2) . . ?
C13 P Pt 116.5(2) . . ?
C19 P Pt 108.3(2) . . ?
C2 C1 C6 113.7(6) . . ?
C2 C1 Pt 120.8(5) . . ?
C6 C1 Pt 125.5(5) . . ?
F2 C2 C1 119.8(6) . . ?
F2 C2 C3 115.9(7) . . ?
C1 C2 C3 124.2(7) . . ?
F3 C3 C4 120.5(7) . . ?
F3 C3 C2 120.6(7) . . ?
C4 C3 C2 118.9(7) . . ?
C3 C4 F4 119.8(8) . . ?
C3 C4 C5 120.1(7) . . ?
F4 C4 C5 120.0(8) . . ?
F5 C5 C4 119.5(7) . . ?
F5 C5 C6 122.2(8) . . ?
C4 C5 C6 118.3(7) . . ?
F6 C6 C1 120.5(6) . . ?
F6 C6 C5 114.8(7) . . ?
C1 C6 C5 124.7(7) . . ?
C8 C7 C12 118.8(7) . . ?
C8 C7 P 121.9(5) . . ?
C12 C7 P 119.4(5) . . ?
C7 C8 C9 119.4(7) . . ?
C10 C9 C8 122.1(8) . . ?
C11 C10 C9 118.7(8) . . ?
C10 C11 C12 120.3(7) . . ?
C11 C12 C7 120.7(7) . . ?
C18 C13 C14 119.9(6) . . ?
C18 C13 P 122.2(5) . . ?
C14 C13 P 117.8(5) . . ?
C15 C14 C13 120.1(7) . . ?
C14 C15 C16 120.6(8) . . ?
C17 C16 C15 119.4(7) . . ?
C16 C17 C18 120.7(8) . . ?
C13 C18 C17 119.3(7) . . ?
C24 C19 C20 118.4(7) . . ?
C24 C19 P 123.7(6) . . ?
C20 C19 P 117.8(5) . . ?
C21 C20 C19 120.9(7) . . ?
C20 C21 C22 119.9(9) . . ?
C23 C22 C21 119.9(7) . . ?
C22 C23 C24 120.2(7) . . ?
C23 C24 C19 120.6(8) . . ?
C26 C25 Pt 171.8(6) . . ?
C26 C25 Pt 74.2(4) . 2 ?
Pt C25 Pt 101.1(2) . 2 ?
C25 C26 C27 152.1(6) . . ?
C25 C26 Pt 75.2(4) . 2 ?
C27 C26 Pt 131.1(5) . 2 ?
C28 C27 C26 112.3(7) . . ?
C28 C27 C32 113.8(7) . . ?
C26 C27 C32 108.7(6) . . ?
C28 C27 O1 113.8(7) . . ?
C26 C27 O1 108.7(6) . . ?
C28 C27 C33 93.6(9) . . ?
C26 C27 C33 114.2(7) . . ?
C32 C27 C33 113.8(9) . . ?
C28 C27 O2 93.6(9) . . ?
C26 C27 O2 114.2(7) . . ?
O1 C27 O2 113.8(9) . . ?
C27 C28 C29 106.0(9) . . ?
C30 C32 C27 115.2(10) . . ?
C31 C33 C27 112.0(16) . . ?
Cl C34 Cl 123.4(33) 2 . ?
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 C25 2.015(6) . ?
Pt C1 2.063(6) . ?
Pt P 2.241(2) . ?
Pt C26 2.317(7) 2 ?
Pt C25 2.328(6) 2 ?
P C7 1.819(7) . ?
P C13 1.825(6) . ?
P C19 1.826(7) . ?
F2 C2 1.356(8) . ?
F3 C3 1.356(9) . ?
F4 C4 1.362(8) . ?
F5 C5 1.333(9) . ?
F6 C6 1.363(8) . ?
C1 C2 1.372(10) . ?
C1 C6 1.375(9) . ?
C2 C3 1.389(10) . ?
C3 C4 1.361(12) . ?
C4 C5 1.367(12) . ?
C5 C6 1.384(9) . ?
C7 C8 1.369(10) . ?
C7 C12 1.389(9) . ?
C8 C9 1.379(11) . ?
C9 C10 1.367(12) . ?
C10 C11 1.360(12) . ?
C11 C12 1.384(11) . ?
C13 C18 1.367(9) . ?
C13 C14 1.389(10) . ?
C14 C15 1.374(10) . ?
C15 C16 1.374(12) . ?
C16 C17 1.370(12) . ?
C17 C18 1.403(10) . ?
C19 C24 1.382(9) . ?
C19 C20 1.388(10) . ?
C20 C21 1.364(11) . ?
C21 C22 1.379(12) . ?
C22 C23 1.368(12) . ?
C23 C24 1.371(10) . ?
C25 C26 1.223(9) . ?
C25 Pt 2.328(6) 2 ?
C26 C27 1.489(10) . ?
C26 Pt 2.317(7) 2 ?
C27 C28 1.470(5) . ?
C27 C32 1.501(5) . ?
C27 O1 1.501(5) . ?
C27 C33 1.502(5) . ?
C27 O2 1.502(5) . ?
C28 C29 1.480(5) . ?
C32 C30 1.495(5) . ?
C33 C31 1.499(5) . ?
Cl C34 1.61(2) . ?
C34 Cl 1.61(2) 2 ?
