#------------------------------------------------------------------------------
#$Date: 2019-03-05 10:52:05 +0200 (Tue, 05 Mar 2019) $
#$Revision: 213973 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/05/25/7052500.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_7052500
loop_
_publ_author_name
'Tao, Chi-Hang'
'Wong, Keith Man-Chung'
'Zhu, Nianyong'
'Yam, Vivian Wing-Wah'
_publ_section_title
;
 Versatile precursors for multinuclear platinum(ii) alkynyl
 assembly---synthesis, structural characterization and electrochemical
 studies of luminescent platinum(ii) alkynyl complexes
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              150
_journal_paper_doi               10.1039/b210772b
_journal_volume                  27
_journal_year                    2003
_chemical_formula_moiety         'C46 H81 Cl2 N1 O1 P4 Pt2'
_chemical_formula_sum            'C46 H81 Cl2 N O P4 Pt2'
_chemical_formula_weight         1249.08
_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                106.31(3)
_cell_angle_beta                 101.79(3)
_cell_angle_gamma                99.40(3)
_cell_formula_units_Z            2
_cell_length_a                   10.420(2)
_cell_length_b                   15.207(3)
_cell_length_c                   19.435(4)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    301(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     2812.4(12)
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      301(2)
_diffrn_measured_fraction_theta_full 0.552
_diffrn_measured_fraction_theta_max 0.552
_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  0.0319
_diffrn_reflns_av_sigmaI/netI    0.0925
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6049
_diffrn_reflns_theta_full        22.94
_diffrn_reflns_theta_max         22.94
_diffrn_reflns_theta_min         1.13
_exptl_absorpt_coefficient_mu    5.208
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1244
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.495
_refine_diff_density_min         -0.550
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.889
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     370
_refine_ls_number_reflns         4287
_refine_ls_number_restraints     34
_refine_ls_restrained_S_all      0.887
_refine_ls_R_factor_all          0.0943
_refine_ls_R_factor_gt           0.0536
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0813P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1318
_refine_ls_wR_factor_ref         0.1452
_reflns_number_gt                2385
_reflns_number_total             4287
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b210772b.txt
_cod_data_source_block           mar359
_cod_original_cell_volume        2812.3(10)
_cod_database_code               7052500
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 0.10074(7) 0.76912(7) 0.02221(4) 0.1068(4) Uani 1 1 d . . .
Pt2 Pt 0.60905(7) 0.75065(7) -0.51418(4) 0.1118(4) Uani 1 1 d . . .
Cl1 Cl 0.0942(6) 0.6873(6) 0.1093(3) 0.168(3) Uani 1 1 d . . .
Cl2 Cl 0.7157(7) 0.6509(6) -0.5862(4) 0.195(4) Uani 1 1 d . . .
P1 P -0.1000(5) 0.6757(6) -0.0533(3) 0.134(2) Uani 1 1 d D . .
P2 P 0.3110(6) 0.8555(6) 0.0868(3) 0.147(3) Uani 1 1 d D . .
P3 P 0.4013(6) 0.6702(6) -0.5923(3) 0.137(2) Uani 1 1 d D . .
P4 P 0.8109(6) 0.8278(6) -0.4267(3) 0.147(3) Uani 1 1 d D . .
N1 N 0.1823(17) 1.1174(16) -0.2624(9) 0.109(6) Uani 1 1 d . . .
C1 C 0.109(2) 0.841(2) -0.0479(12) 0.144(10) Uani 1 1 d . . .
C2 C 0.105(2) 0.885(2) -0.0927(12) 0.127(9) Uani 1 1 d . . .
C3 C 0.119(2) 0.949(3) -0.1340(11) 0.146(13) Uani 1 1 d . . .
C4 C 0.067(2) 1.031(2) -0.1221(14) 0.131(10) Uani 1 1 d . . .
C5 C 0.082(2) 1.091(3) -0.1615(13) 0.150(12) Uani 1 1 d . . .
C6 C 0.150(2) 1.060(2) -0.2157(12) 0.121(10) Uani 1 1 d . . .
C7 C 0.2080(18) 0.985(2) -0.2269(9) 0.088(7) Uani 1 1 d . . .
C8 C 0.1896(17) 0.919(2) -0.1895(11) 0.126(10) Uani 1 1 d . . .
C9 C 0.5266(18) 0.832(2) -0.4562(11) 0.138(10) Uani 1 1 d . . .
C10 C 0.460(2) 0.879(2) -0.4248(11) 0.123(9) Uani 1 1 d . . .
C11 C 0.3912(17) 0.953(2) -0.3817(11) 0.121(10) Uani 1 1 d . . .
C12 C 0.377(2) 1.033(2) -0.3982(11) 0.123(9) Uani 1 1 d . . .
C13 C 0.3040(18) 1.095(2) -0.3596(12) 0.115(8) Uani 1 1 d . . .
C14 C 0.2548(18) 1.064(3) -0.3041(11) 0.117(11) Uani 1 1 d . . .
C15 C 0.2709(18) 0.983(2) -0.2882(11) 0.099(8) Uani 1 1 d . . .
C16 C 0.3372(17) 0.9187(17) -0.3275(11) 0.100(7) Uani 1 1 d . . .
C17 C 0.147(2) 1.203(2) -0.2620(11) 0.113(7) Uani 1 1 d . . .
C18 C 0.258(4) 1.280(3) -0.2069(15) 0.183(13) Uani 1 1 d . . .
C19 C 0.223(3) 1.379(3) -0.2063(14) 0.188(13) Uani 1 1 d . . .
C20 C 0.332(4) 1.472(4) -0.150(2) 0.27(2) Uani 1 1 d . . .
C21 C -0.206(4) 0.580(3) -0.023(2) 0.32(2) Uiso 1 1 d D . .
C22 C -0.329(5) 0.531(5) -0.062(3) 0.38(3) Uiso 1 1 d D . .
C23 C -0.256(5) 0.712(4) -0.109(3) 0.46(4) Uiso 1 1 d D . .
C24 C -0.237(4) 0.801(4) -0.070(2) 0.32(2) Uiso 1 1 d D . .
C25 C -0.068(6) 0.588(3) -0.143(2) 0.39(3) Uiso 1 1 d D . .
C26 C 0.044(5) 0.560(5) -0.136(3) 0.36(3) Uiso 1 1 d D . .
C27 C 0.391(3) 0.870(3) 0.1839(14) 0.208(11) Uiso 1 1 d D . .
C28 C 0.293(3) 0.902(3) 0.2307(19) 0.241(14) Uiso 1 1 d D . .
C29 C 0.326(7) 0.984(2) 0.103(3) 0.48(4) Uiso 1 1 d D . .
C30 C 0.233(13) 1.029(13) 0.149(7) 0.98(12) Uiso 1 1 d D . .
C31 C 0.466(5) 0.853(6) 0.055(3) 0.46(4) Uiso 1 1 d D . .
C32 C 0.408(5) 0.737(5) 0.003(3) 0.36(3) Uiso 1 1 d . . .
C33 C 0.298(4) 0.760(3) -0.6075(17) 0.263(16) Uiso 1 1 d D . .
C34 C 0.143(4) 0.692(4) -0.650(2) 0.32(2) Uiso 1 1 d D . .
C35 C 0.397(4) 0.584(2) -0.6859(18) 0.30(2) Uiso 1 1 d D . .
C36 C 0.413(4) 0.663(4) -0.729(2) 0.31(2) Uiso 1 1 d D . .
C37 C 0.331(5) 0.605(3) -0.532(3) 0.37(3) Uiso 1 1 d D . .
C38 C 0.344(9) 0.500(4) -0.526(5) 0.63(6) Uiso 1 1 d D . .
C39 C 0.809(3) 0.860(3) -0.3363(16) 0.283(18) Uiso 1 1 d D . .
C40 C 0.767(3) 0.759(3) -0.3255(17) 0.236(13) Uiso 1 1 d D . .
C41 C 0.958(3) 0.800(3) -0.4367(18) 0.244(15) Uiso 1 1 d D . .
C42 C 1.011(3) 0.821(3) -0.5035(19) 0.257(15) Uiso 1 1 d D . .
C43 C 0.782(6) 0.913(3) -0.463(3) 1.6(3) Uiso 1 1 d D . .
C44 C 0.832(4) 1.012(4) -0.399(2) 0.293(18) Uiso 1 1 d D . .
C98 C 0.140(5) 0.611(5) 0.661(3) 0.33(2) Uiso 1 1 d . . .
C99 C 0.280(8) 0.635(6) 0.719(3) 0.40(3) Uiso 1 1 d . . .
O1 O 0.432(5) 0.673(4) 0.752(2) 0.46(2) Uiso 1 1 d . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Pt Pt -1.7033 8.3905 '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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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 Pt1 P2 87.4(7) . . ?
C1 Pt1 P1 89.8(7) . . ?
P2 Pt1 P1 173.5(2) . . ?
C1 Pt1 Cl1 178.3(8) . . ?
P2 Pt1 Cl1 91.3(2) . . ?
P1 Pt1 Cl1 91.6(2) . . ?
C9 Pt2 P3 89.4(6) . . ?
C9 Pt2 P4 88.0(6) . . ?
P3 Pt2 P4 174.5(2) . . ?
C9 Pt2 Cl2 179.0(8) . . ?
P3 Pt2 Cl2 91.5(2) . . ?
P4 Pt2 Cl2 91.2(2) . . ?
C9 Pt2 C43 75.2(12) . . ?
P3 Pt2 C43 143.6(10) . . ?
P4 Pt2 C43 39.7(10) . . ?
Cl2 Pt2 C43 103.8(10) . . ?
C21 P1 C25 98.0(15) . . ?
C21 P1 C23 97.6(15) . . ?
C25 P1 C23 95.8(14) . . ?
C21 P1 Pt1 120.9(14) . . ?
C25 P1 Pt1 109.1(17) . . ?
C23 P1 Pt1 129.0(19) . . ?
C27 P2 C31 96.1(17) . . ?
C27 P2 C29 94.7(17) . . ?
C31 P2 C29 94.3(18) . . ?
C27 P2 Pt1 125.3(11) . . ?
C31 P2 Pt1 126(2) . . ?
C29 P2 Pt1 112(2) . . ?
C35 P3 C37 111.0(12) . . ?
C35 P3 C33 109.9(11) . . ?
C37 P3 C33 109.5(11) . . ?
C35 P3 Pt2 117.1(12) . . ?
C37 P3 Pt2 100.4(17) . . ?
C33 P3 Pt2 108.5(13) . . ?
C41 P4 C43 110.8(15) . . ?
C41 P4 C39 111.0(12) . . ?
C43 P4 C39 110.9(13) . . ?
C41 P4 Pt2 122.3(14) . . ?
C43 P4 Pt2 80(2) . . ?
C39 P4 Pt2 117.3(13) . . ?
C14 N1 C17 131(2) . . ?
C14 N1 C6 101(3) . . ?
C17 N1 C6 127(2) . . ?
C2 C1 Pt1 176.0(19) . . ?
C1 C2 C3 170(3) . . ?
C4 C3 C2 124(2) . . ?
C4 C3 C8 125(2) . . ?
C2 C3 C8 112(3) . . ?
C5 C4 C3 122(2) . . ?
C4 C5 C6 112(3) . . ?
C7 C6 C5 128(2) . . ?
C7 C6 N1 112(2) . . ?
C5 C6 N1 120(3) . . ?
C6 C7 C8 122(2) . . ?
C6 C7 C15 107.5(19) . . ?
C8 C7 C15 130(2) . . ?
C7 C8 C3 111(3) . . ?
C10 C9 Pt2 173(2) . . ?
C9 C10 C11 171(3) . . ?
C12 C11 C16 127(2) . . ?
C12 C11 C10 123(2) . . ?
C16 C11 C10 110(3) . . ?
C11 C12 C13 120(2) . . ?
C14 C13 C12 114(3) . . ?
C15 C14 N1 115(2) . . ?
C15 C14 C13 125(2) . . ?
N1 C14 C13 120(3) . . ?
C14 C15 C16 122(2) . . ?
C14 C15 C7 104.3(19) . . ?
C16 C15 C7 133(2) . . ?
C15 C16 C11 112(2) . . ?
N1 C17 C18 107.4(19) . . ?
C17 C18 C19 109(3) . . ?
C18 C19 C20 117(3) . . ?
C22 C21 P1 122(4) . . ?
C24 C23 P1 102(4) . . ?
C26 C25 P1 118(4) . . ?
C28 C27 P2 107.5(19) . . ?
C30 C29 P2 115(8) . . ?
C32 C31 P2 92(4) . . ?
C34 C33 P3 103(3) . . ?
C36 C35 P3 96(2) . . ?
C38 C37 P3 128(4) . . ?
C40 C39 P4 102(3) . . ?
C42 C41 P4 117(2) . . ?
C44 C43 P4 109(4) . . ?
C44 C43 Pt2 145(3) . . ?
P4 C43 Pt2 60.5(17) . . ?
O1 C99 C98 158(5) . . ?
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 C1 1.97(3) . ?
Pt1 P2 2.261(7) . ?
Pt1 P1 2.269(6) . ?
Pt1 Cl1 2.371(6) . ?
Pt2 C9 1.87(3) . ?
Pt2 P3 2.288(6) . ?
Pt2 P4 2.302(6) . ?
Pt2 Cl2 2.343(6) . ?
Pt2 C43 2.60(6) . ?
P1 C21 1.98(4) . ?
P1 C25 2.00(4) . ?
P1 C23 2.00(4) . ?
P2 C27 1.84(2) . ?
P2 C31 1.85(3) . ?
P2 C29 1.87(3) . ?
P3 C35 1.91(3) . ?
P3 C37 1.92(3) . ?
P3 C33 1.92(3) . ?
P4 C41 1.69(3) . ?
P4 C43 1.69(3) . ?
P4 C39 1.69(3) . ?
N1 C14 1.40(3) . ?
N1 C17 1.40(3) . ?
N1 C6 1.47(3) . ?
C1 C2 1.24(3) . ?
C2 C3 1.43(4) . ?
C3 C4 1.42(4) . ?
C3 C8 1.44(3) . ?
C4 C5 1.35(3) . ?
C5 C6 1.40(3) . ?
C6 C7 1.36(3) . ?
C7 C8 1.40(3) . ?
C7 C15 1.47(3) . ?
C9 C10 1.20(3) . ?
C10 C11 1.57(4) . ?
C11 C12 1.36(3) . ?
C11 C16 1.47(3) . ?
C12 C13 1.45(3) . ?
C13 C14 1.44(3) . ?
C14 C15 1.39(4) . ?
C15 C16 1.43(3) . ?
C17 C18 1.49(4) . ?
C18 C19 1.59(4) . ?
C19 C20 1.61(5) . ?
C21 C22 1.32(4) . ?
C23 C24 1.31(4) . ?
C25 C26 1.31(4) . ?
C27 C28 1.55(4) . ?
C29 C30 1.56(4) . ?
C31 C32 1.71(9) . ?
C33 C34 1.67(4) . ?
C35 C36 1.66(4) . ?
C37 C38 1.66(4) . ?
C39 C40 1.60(3) . ?
C41 C42 1.59(3) . ?
C43 C44 1.59(4) . ?
C98 C99 1.56(7) . ?
C99 O1 1.53(7) . ?
