#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:01:46 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179521 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/18/4341848.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_4341848
loop_
_publ_author_name
'Zhang, Shuanming'
'Pattacini, Roberto'
'Braunstein, Pierre'
'De Cola, Luisa'
'Plummer, Edward'
'Mauro, Matteo'
'Gourlaouen, Christophe'
'Daniel, Chantal'
_publ_section_title
;
 Synthesis, Structure, and Optical Properties of Pt(II) and Pd(II)
 Complexes with Oxazolyl- and Pyridyl-Functionalized DPPM-Type Ligands: A
 Combined Experimental and Theoretical Study.
;
_journal_name_full               'Inorganic chemistry'
_journal_page_first              141124111704004
_journal_paper_doi               10.1021/ic501566u
_journal_year                    2014
_chemical_formula_moiety         'C60 H48 N2 P4 Pt, 2(C H4 O)'
_chemical_formula_sum            'C62 H56 N2 O2 P4 Pt'
_chemical_formula_weight         1180.06
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_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-97
_cell_angle_alpha                90.00
_cell_angle_beta                 109.125(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.7379(6)
_cell_length_b                   14.9479(7)
_cell_length_c                   23.4480(6)
_cell_measurement_reflns_used    5608
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.485
_cell_measurement_theta_min      0.998
_cell_volume                     5542.8(4)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor 1997)'
_computing_data_reduction
'HKL Denzo and Scalepack (Otwinowski & Minor 1997)'
_computing_molecular_graphics    ORTEP-3
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  KappaCCD
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0482
_diffrn_reflns_av_sigmaI/netI    0.0831
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            10911
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_reflns_theta_min         3.29
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    2.691
_exptl_absorpt_correction_T_max  0.680
_exptl_absorpt_correction_T_min  0.584
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'L. Spek, J. Appl.Cryst. 2003, 36, 7, B. Blessing, Acta Cryst, 1995, A51, 33'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.414
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2384
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.14
_refine_diff_density_max         2.155
_refine_diff_density_min         -1.377
_refine_diff_density_rms         0.136
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     323
_refine_ls_number_reflns         6343
_refine_ls_number_restraints     19
_refine_ls_restrained_S_all      1.014
_refine_ls_R_factor_all          0.0741
_refine_ls_R_factor_gt           0.0430
_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)+(0.0444P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0843
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                4733
_reflns_number_total             6343
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic501566u_si_001.cif
_cod_data_source_block           5a_2MeOH
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4341848
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pt1 Pt 0.0000 0.289496(16) 0.2500 0.02234(9) Uani 1 2 d S
P1 P 0.11074(7) 0.28384(8) 0.33968(5) 0.0214(2) Uani 1 1 d .
P2 P 0.12586(7) 0.29613(8) 0.22951(5) 0.0217(2) Uani 1 1 d .
C1 C 0.1900(3) 0.2930(3) 0.30591(18) 0.0248(9) Uani 1 1 d .
C2 C 0.2801(3) 0.2977(3) 0.3325(2) 0.0273(10) Uani 1 1 d .
C3 C 0.3350(3) 0.2933(3) 0.2981(2) 0.0351(11) Uani 1 1 d .
H3 H 0.3129 0.2870 0.2564 0.042 Uiso 1 1 calc R
C4 C 0.4215(3) 0.2983(3) 0.3258(3) 0.0448(13) Uani 1 1 d .
H4 H 0.4554 0.2959 0.3014 0.054 Uiso 1 1 calc R
C5 C 0.4081(3) 0.3116(3) 0.4182(2) 0.0417(13) Uani 1 1 d .
H5 H 0.4324 0.3179 0.4598 0.050 Uiso 1 1 calc R
C6 C 0.3213(3) 0.3083(3) 0.3950(2) 0.0311(11) Uani 1 1 d .
H6 H 0.2895 0.3132 0.4208 0.037 Uiso 1 1 calc R
C7 C 0.1158(3) 0.3720(3) 0.39428(17) 0.0264(10) Uani 1 1 d .
C8 C 0.1426(3) 0.4569(3) 0.3836(2) 0.0348(11) Uani 1 1 d .
H8 H 0.1631 0.4657 0.3516 0.042 Uiso 1 1 calc R
C9 C 0.1387(3) 0.5277(4) 0.4202(2) 0.0474(14) Uani 1 1 d .
H9 H 0.1571 0.5840 0.4130 0.057 Uiso 1 1 calc R
C10 C 0.1081(4) 0.5159(4) 0.4670(2) 0.0545(16) Uani 1 1 d .
H10 H 0.1052 0.5643 0.4912 0.065 Uiso 1 1 calc R
C11 C 0.0814(3) 0.4329(4) 0.4786(2) 0.0489(15) Uani 1 1 d .
H11 H 0.0615 0.4252 0.5109 0.059 Uiso 1 1 calc R
C12 C 0.0841(3) 0.3599(4) 0.44192(18) 0.0349(11) Uani 1 1 d .
H12 H 0.0650 0.3041 0.4492 0.042 Uiso 1 1 calc R
C13 C 0.1148(3) 0.1783(3) 0.38046(18) 0.0246(10) Uani 1 1 d .
C14 C 0.0569(3) 0.1119(3) 0.35332(19) 0.0329(11) Uani 1 1 d .
H14 H 0.0173 0.1221 0.3155 0.039 Uiso 1 1 calc R
C15 C 0.0573(3) 0.0307(3) 0.3818(2) 0.0434(13) Uani 1 1 d .
H15 H 0.0178 -0.0130 0.3632 0.052 Uiso 1 1 calc R
C16 C 0.1163(3) 0.0146(4) 0.4377(2) 0.0426(13) Uani 1 1 d .
H16 H 0.1163 -0.0396 0.4573 0.051 Uiso 1 1 calc R
C17 C 0.1753(3) 0.0795(3) 0.4644(2) 0.0407(13) Uani 1 1 d .
H17 H 0.2163 0.0683 0.5015 0.049 Uiso 1 1 calc R
C18 C 0.1742(3) 0.1607(3) 0.43646(18) 0.0319(11) Uani 1 1 d .
H18 H 0.2136 0.2042 0.4553 0.038 Uiso 1 1 calc R
C19 C 0.1392(3) 0.3995(3) 0.19209(17) 0.0272(10) Uani 1 1 d .
C20 C 0.2034(3) 0.4112(3) 0.16674(19) 0.0380(12) Uani 1 1 d .
H20 H 0.2394 0.3639 0.1666 0.046 Uiso 1 1 calc R
C21 C 0.2137(4) 0.4924(4) 0.1419(2) 0.0462(14) Uani 1 1 d .
H21 H 0.2570 0.4998 0.1256 0.055 Uiso 1 1 calc R
C22 C 0.1608(4) 0.5613(4) 0.1412(2) 0.0506(16) Uani 1 1 d .
H22 H 0.1676 0.6158 0.1243 0.061 Uiso 1 1 calc R
C23 C 0.0966(4) 0.5508(4) 0.1657(2) 0.0509(15) Uani 1 1 d .
H23 H 0.0604 0.5982 0.1650 0.061 Uiso 1 1 calc R
C24 C 0.0860(3) 0.4703(3) 0.19103(19) 0.0356(12) Uani 1 1 d .
H24 H 0.0428 0.4638 0.2075 0.043 Uiso 1 1 calc R
C25 C 0.1468(3) 0.2058(3) 0.18460(19) 0.0257(10) Uani 1 1 d .
C26 C 0.1225(3) 0.2125(3) 0.1217(2) 0.0337(11) Uani 1 1 d .
H26 H 0.1011 0.2661 0.1027 0.040 Uiso 1 1 calc R
C27 C 0.1304(3) 0.1390(4) 0.0879(2) 0.0439(13) Uani 1 1 d .
H27 H 0.1146 0.1434 0.0461 0.053 Uiso 1 1 calc R
C28 C 0.1615(3) 0.0591(4) 0.1161(2) 0.0497(15) Uani 1 1 d .
H28 H 0.1660 0.0098 0.0932 0.060 Uiso 1 1 calc R
C29 C 0.1858(3) 0.0522(4) 0.1780(2) 0.0481(14) Uani 1 1 d .
H29 H 0.2071 -0.0016 0.1969 0.058 Uiso 1 1 calc R
C30 C 0.1786(3) 0.1260(3) 0.2122(2) 0.0374(12) Uani 1 1 d .
H30 H 0.1953 0.1214 0.2541 0.045 Uiso 1 1 calc R
C31 C 0.6806(6) 0.2866(6) 0.4158(5) 0.118(3) Uani 1 1 d DU
H31A H 0.6889 0.3502 0.4172 0.177 Uiso 1 1 calc R
H31B H 0.6556 0.2679 0.3746 0.177 Uiso 1 1 calc R
H31C H 0.7341 0.2572 0.4332 0.177 Uiso 1 1 calc R
N1 N 0.4600(3) 0.3064(3) 0.3856(2) 0.0461(12) Uani 1 1 d .
O1 O 0.6265(3) 0.2639(4) 0.4485(3) 0.0983(17) Uani 1 1 d DU
H1 H 0.5797 0.2856 0.4320 0.147 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
Pt Pt -1.7033 8.3905 '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'
C C 0.0033 0.0016 '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'
O O 0.0106 0.0060 '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'
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 P1 175.80(6) . 2
P1 Pt1 P2 109.10(4) . 2
P1 Pt1 P2 71.09(4) 2 2
P1 Pt1 P2 71.08(4) . .
P1 Pt1 P2 109.11(4) 2 .
P2 Pt1 P2 175.08(6) 2 .
C1 P1 C7 113.1(2) . .
C1 P1 C13 113.4(2) . .
C7 P1 C13 105.7(2) . .
C1 P1 Pt1 94.94(14) . .
C7 P1 Pt1 116.98(14) . .
C13 P1 Pt1 112.85(14) . .
C7 P1 P2 129.09(15) . .
C13 P1 P2 124.19(14) . .
Pt1 P1 P2 54.58(3) . .
C1 P2 C25 113.6(2) . .
C1 P2 C19 112.4(2) . .
C25 P2 C19 105.8(2) . .
C1 P2 Pt1 94.61(15) . .
C25 P2 Pt1 116.81(14) . .
C19 P2 Pt1 113.57(16) . .
C25 P2 P1 127.20(15) . .
C19 P2 P1 125.84(14) . .
Pt1 P2 P1 54.34(3) . .
C2 C1 P1 130.5(3) . .
C2 C1 P2 130.1(3) . .
P1 C1 P2 99.3(2) . .
C3 C2 C6 114.3(4) . .
C3 C2 C1 122.7(4) . .
C6 C2 C1 123.0(4) . .
C4 C3 C2 120.6(5) . .
C4 C3 H3 119.7 . .
C2 C3 H3 119.7 . .
N1 C4 C3 124.5(5) . .
N1 C4 H4 117.7 . .
C3 C4 H4 117.7 . .
N1 C5 C6 124.9(5) . .
N1 C5 H5 117.5 . .
C6 C5 H5 117.5 . .
C5 C6 C2 120.6(5) . .
C5 C6 H6 119.7 . .
C2 C6 H6 119.7 . .
C8 C7 C12 119.3(4) . .
C8 C7 P1 118.4(3) . .
C12 C7 P1 121.8(4) . .
C9 C8 C7 120.2(5) . .
C9 C8 H8 119.9 . .
C7 C8 H8 119.9 . .
C10 C9 C8 120.5(5) . .
C10 C9 H9 119.7 . .
C8 C9 H9 119.7 . .
C9 C10 C11 120.4(5) . .
C9 C10 H10 119.8 . .
C11 C10 H10 119.8 . .
C10 C11 C12 120.3(5) . .
C10 C11 H11 119.9 . .
C12 C11 H11 119.9 . .
C7 C12 C11 119.3(5) . .
C7 C12 H12 120.4 . .
C11 C12 H12 120.4 . .
C14 C13 C18 118.3(4) . .
C14 C13 P1 118.4(3) . .
C18 C13 P1 123.3(3) . .
C15 C14 C13 120.9(4) . .
C15 C14 H14 119.5 . .
C13 C14 H14 119.5 . .
C16 C15 C14 120.0(5) . .
C16 C15 H15 120.0 . .
C14 C15 H15 120.0 . .
C17 C16 C15 119.4(5) . .
C17 C16 H16 120.3 . .
C15 C16 H16 120.3 . .
C18 C17 C16 120.6(4) . .
C18 C17 H17 119.7 . .
C16 C17 H17 119.7 . .
C17 C18 C13 120.8(4) . .
C17 C18 H18 119.6 . .
C13 C18 H18 119.6 . .
C24 C19 C20 118.5(4) . .
C24 C19 P2 118.6(4) . .
C20 C19 P2 122.9(4) . .
C21 C20 C19 120.6(5) . .
C21 C20 H20 119.7 . .
C19 C20 H20 119.7 . .
C22 C21 C20 120.0(5) . .
C22 C21 H21 120.0 . .
C20 C21 H21 120.0 . .
C21 C22 C23 120.2(5) . .
C21 C22 H22 119.9 . .
C23 C22 H22 119.9 . .
C24 C23 C22 120.4(5) . .
C24 C23 H23 119.8 . .
C22 C23 H23 119.8 . .
C23 C24 C19 120.3(5) . .
C23 C24 H24 119.9 . .
C19 C24 H24 119.9 . .
C30 C25 C26 119.4(4) . .
C30 C25 P2 119.3(3) . .
C26 C25 P2 120.9(4) . .
C27 C26 C25 119.8(5) . .
C27 C26 H26 120.1 . .
C25 C26 H26 120.1 . .
C28 C27 C26 120.2(4) . .
C28 C27 H27 119.9 . .
C26 C27 H27 119.9 . .
C29 C28 C27 120.3(5) . .
C29 C28 H28 119.8 . .
C27 C28 H28 119.8 . .
C28 C29 C30 119.7(5) . .
C28 C29 H29 120.1 . .
C30 C29 H29 120.1 . .
C25 C30 C29 120.5(4) . .
C25 C30 H30 119.7 . .
C29 C30 H30 119.7 . .
O1 C31 H31A 109.5 . .
O1 C31 H31B 109.5 . .
H31A C31 H31B 109.5 . .
O1 C31 H31C 109.5 . .
H31A C31 H31C 109.5 . .
H31B C31 H31C 109.5 . .
C5 N1 C4 115.0(4) . .
C31 O1 H1 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 P1 2.3045(10) .
Pt1 P1 2.3045(10) 2
Pt1 P2 2.3112(11) 2
Pt1 P2 2.3112(11) .
P1 C1 1.758(4) .
P1 C7 1.820(4) .
P1 C13 1.834(4) .
P1 P2 2.6831(14) .
P2 C1 1.762(4) .
P2 C25 1.815(4) .
P2 C19 1.826(5) .
C1 C2 1.433(6) .
C2 C3 1.408(6) .
C2 C6 1.409(6) .
C3 C4 1.380(7) .
C3 H3 0.9300 .
C4 N1 1.342(7) .
C4 H4 0.9300 .
C5 N1 1.336(7) .
C5 C6 1.375(7) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.396(7) .
C7 C12 1.397(6) .
C8 C9 1.378(7) .
C8 H8 0.9300 .
C9 C10 1.366(8) .
C9 H9 0.9300 .
C10 C11 1.376(8) .
C10 H10 0.9300 .
C11 C12 1.398(7) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.387(6) .
C13 C18 1.388(6) .
C14 C15 1.385(6) .
C14 H14 0.9300 .
C15 C16 1.380(7) .
C15 H15 0.9300 .
C16 C17 1.380(7) .
C16 H16 0.9300 .
C17 C18 1.375(6) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C24 1.379(6) .
C19 C20 1.398(6) .
C20 C21 1.382(7) .
C20 H20 0.9300 .
C21 C22 1.355(8) .
C21 H21 0.9300 .
C22 C23 1.381(8) .
C22 H22 0.9300 .
C23 C24 1.378(7) .
C23 H23 0.9300 .
C24 H24 0.9300 .
C25 C30 1.379(6) .
C25 C26 1.399(6) .
C26 C27 1.387(7) .
C26 H26 0.9300 .
C27 C28 1.381(7) .
C27 H27 0.9300 .
C28 C29 1.378(7) .
C28 H28 0.9300 .
C29 C30 1.392(7) .
C29 H29 0.9300 .
C30 H30 0.9300 .
C31 O1 1.406(7) .
C31 H31A 0.9600 .
C31 H31B 0.9600 .
C31 H31C 0.9600 .
O1 H1 0.8200 .
