#------------------------------------------------------------------------------
#$Date: 2016-03-26 04:00:09 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180205 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/99/7109940.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_7109940
loop_
_publ_author_name
'Xing Li'
'Xiuhua Zhao'
'Jie Zhang'
'Yayun Zhao'
_publ_section_title
;
 Assembly of a multilayer film and catalytic application in Suzuki
 cross-coupling reaction based on synergistic effects of a conjugated
 organometallic pyridyl Pt(C[triple bond, length as m-dash]C)2 moiety with
 palladium
;
_journal_name_full               Chem.Commun.
_journal_page_first              10004
_journal_paper_doi               10.1039/c3cc44439b
_journal_volume                  49
_journal_year                    2013
_chemical_formula_moiety         'C50 H38 N2 P2 Pt'
_chemical_formula_sum            'C50 H38 N2 P2 Pt'
_chemical_formula_weight         923.85
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/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                 101.5980(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.0599(12)
_cell_length_b                   22.474(2)
_cell_length_c                   7.8012(8)
_cell_measurement_reflns_used    18318
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.52
_cell_measurement_theta_min      1.72
_cell_volume                     2071.2(3)
_computing_cell_refinement       'SAINT (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 1997)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    'SHELXTL-PLUS (Sheldrick, 1990)'
_computing_publication_material  SHELXL-97
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-AXS area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0387
_diffrn_reflns_av_sigmaI/netI    0.0346
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            17791
_diffrn_reflns_theta_full        27.52
_diffrn_reflns_theta_max         27.52
_diffrn_reflns_theta_min         1.72
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_number         none
_exptl_absorpt_coefficient_mu    3.501
_exptl_absorpt_correction_T_max  0.811
_exptl_absorpt_correction_T_min  0.722
_exptl_absorpt_correction_type   'semi-empirical from equivalents'
_exptl_absorpt_process_details   'SADABS (Sheldrick, 1996)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.481
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.519
_refine_diff_density_min         -1.017
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.177
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     250
_refine_ls_number_reflns         4744
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      2.818
_refine_ls_R_factor_all          0.0354
_refine_ls_R_factor_gt           0.0276
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0296P)²+0.9831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0717
_refine_ls_wR_factor_ref         0.0755
_reflns_number_gt                3908
_reflns_number_total             4744
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cc44439b.txt
_cod_data_source_block           1
_cod_original_cell_volume        2071.2(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7109940
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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 0.5000 0.0000 1.0000 0.02994(16) Uani 1 2 d S
P1 P 0.38433(15) 0.06473(8) 1.1148(2) 0.0292(4) Uani 1 1 d .
N1 N 0.9845(12) 0.2088(7) 1.176(2) 0.117(5) Uani 1 1 d .
C1 C 0.3067(7) 0.1135(3) 0.9458(10) 0.0350(16) Uani 1 1 d .
C2 C 0.3536(7) 0.1280(4) 0.8024(10) 0.0454(19) Uani 1 1 d .
H2 H 0.4224 0.1116 0.7906 0.054 Uiso 1 1 calc R
C3 C 0.2975(9) 0.1673(4) 0.6767(12) 0.059(3) Uani 1 1 d .
H3 H 0.3294 0.1775 0.5817 0.071 Uiso 1 1 calc R
C4 C 0.1954(9) 0.1909(4) 0.6922(13) 0.060(3) Uani 1 1 d .
H4 H 0.1581 0.2175 0.6090 0.072 Uiso 1 1 calc R
C5 C 0.1478(9) 0.1745(5) 0.8356(14) 0.064(3) Uani 1 1 d D
H5 H 0.0771 0.1893 0.8444 0.076 Uiso 1 1 calc R
C6 C 0.2028(8) 0.1377(5) 0.9603(12) 0.054(2) Uani 1 1 d .
H6 H 0.1714 0.1284 1.0565 0.064 Uiso 1 1 calc R
C7 C 0.2751(6) 0.0321(3) 1.2174(10) 0.0346(16) Uani 1 1 d D
C8 C 0.1846(8) 0.0024(3) 1.1094(14) 0.048(2) Uani 1 1 d D
H8 H 0.1780 0.0020 0.9886 0.058 Uiso 1 1 calc R
C9 C 0.1043(8) -0.0266(5) 1.1881(14) 0.056(2) Uani 1 1 d .
H9 H 0.0467 -0.0484 1.1187 0.067 Uiso 1 1 calc R
C10 C 0.1093(10) -0.0233(6) 1.3643(16) 0.069(3) Uani 1 1 d .
H10 H 0.0548 -0.0424 1.4138 0.082 Uiso 1 1 calc R
C11 C 0.1958(13) 0.0085(5) 1.4697(17) 0.073(4) Uani 1 1 d .
H11 H 0.1981 0.0118 1.5892 0.088 Uiso 1 1 calc R
C12 C 0.2793(8) 0.0357(4) 1.3960(11) 0.049(2) Uani 1 1 d .
H12 H 0.3380 0.0563 1.4671 0.059 Uiso 1 1 calc R
C13 C 0.4623(6) 0.1143(3) 1.2818(9) 0.0362(16) Uani 1 1 d .
C14 C 0.4451(8) 0.1755(4) 1.2784(11) 0.047(2) Uani 1 1 d .
H14 H 0.3916 0.1925 1.1893 0.057 Uiso 1 1 calc R
C15 C 0.5073(10) 0.2112(4) 1.4073(13) 0.065(3) Uani 1 1 d .
H15 H 0.4963 0.2522 1.4039 0.078 Uiso 1 1 calc R
C16 C 0.5861(10) 0.1860(5) 1.5414(14) 0.072(3) Uani 1 1 d .
H16 H 0.6275 0.2101 1.6282 0.087 Uiso 1 1 calc R
C17 C 0.6032(9) 0.1255(5) 1.5470(12) 0.064(3) Uani 1 1 d .
H17 H 0.6550 0.1086 1.6385 0.077 Uiso 1 1 calc R
C18 C 0.5431(7) 0.0898(4) 1.4156(11) 0.051(2) Uani 1 1 d .
H18 H 0.5568 0.0491 1.4170 0.062 Uiso 1 1 calc R
C19 C 0.6202(6) 0.0626(3) 1.0400(11) 0.0406(17) Uani 1 1 d .
C20 C 0.6938(7) 0.0990(4) 1.0699(12) 0.048(2) Uani 1 1 d .
C21 C 0.7896(8) 0.1381(4) 1.1061(12) 0.046(2) Uani 1 1 d .
C22 C 0.8897(9) 0.1199(6) 1.2178(14) 0.072(3) Uani 1 1 d .
H22 H 0.8935 0.0830 1.2728 0.087 Uiso 1 1 calc R
C23 C 0.9819(11) 0.1566(8) 1.2455(19) 0.098(5) Uani 1 1 d .
H23 H 1.0474 0.1431 1.3194 0.118 Uiso 1 1 calc R
C24 C 0.7916(11) 0.1929(5) 1.0289(16) 0.075(3) Uani 1 1 d .
H24 H 0.7282 0.2074 0.9524 0.090 Uiso 1 1 calc R
C25 C 0.8919(17) 0.2263(7) 1.068(2) 0.114(6) Uani 1 1 d .
H25 H 0.8929 0.2633 1.0150 0.137 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
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'
N N 0.0061 0.0033 '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'
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
C19 Pt1 C19 180.0(7) 3_657 .
C19 Pt1 P1 91.6(2) 3_657 .
C19 Pt1 P1 88.4(2) . .
C19 Pt1 P1 88.4(2) 3_657 3_657
C19 Pt1 P1 91.6(2) . 3_657
P1 Pt1 P1 180.00(8) . 3_657
C1 P1 C13 105.4(4) . .
C1 P1 C7 104.3(3) . .
C13 P1 C7 104.2(3) . .
C1 P1 Pt1 111.1(2) . .
C13 P1 Pt1 113.3(2) . .
C7 P1 Pt1 117.4(2) . .
C23 N1 C25 116.7(12) . .
C6 C1 C2 119.5(7) . .
C6 C1 P1 121.1(6) . .
C2 C1 P1 119.4(6) . .
C3 C2 C1 119.9(8) . .
C3 C2 H2 120.1 . .
C1 C2 H2 120.1 . .
C4 C3 C2 120.2(8) . .
C4 C3 H3 119.9 . .
C2 C3 H3 119.9 . .
C3 C4 C5 119.2(8) . .
C3 C4 H4 120.4 . .
C5 C4 H4 120.4 . .
C6 C5 C4 121.0(9) . .
C6 C5 H5 119.5 . .
C4 C5 H5 119.5 . .
C5 C6 C1 120.2(8) . .
C5 C6 H6 119.9 . .
C1 C6 H6 119.9 . .
C12 C7 C8 119.8(7) . .
C12 C7 P1 122.3(6) . .
C8 C7 P1 118.0(6) . .
C7 C8 C9 118.5(9) . .
C7 C8 H8 120.7 . .
C9 C8 H8 120.7 . .
C10 C9 C8 121.4(10) . .
C10 C9 H9 119.3 . .
C8 C9 H9 119.3 . .
C9 C10 C11 119.8(9) . .
C9 C10 H10 120.1 . .
C11 C10 H10 120.1 . .
C10 C11 C12 120.0(11) . .
C10 C11 H11 120.0 . .
C12 C11 H11 120.0 . .
C7 C12 C11 120.3(9) . .
C7 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
C14 C13 C18 119.1(8) . .
C14 C13 P1 122.5(6) . .
C18 C13 P1 118.4(6) . .
C15 C14 C13 120.2(9) . .
C15 C14 H14 119.9 . .
C13 C14 H14 119.9 . .
C14 C15 C16 120.0(9) . .
C14 C15 H15 120.0 . .
C16 C15 H15 120.0 . .
C17 C16 C15 120.3(9) . .
C17 C16 H16 119.8 . .
C15 C16 H16 119.8 . .
C16 C17 C18 119.7(9) . .
C16 C17 H17 120.1 . .
C18 C17 H17 120.1 . .
C17 C18 C13 120.6(9) . .
C17 C18 H18 119.7 . .
C13 C18 H18 119.7 . .
C20 C19 Pt1 177.5(8) . .
C19 C20 C21 174.5(10) . .
C24 C21 C22 116.5(9) . .
C24 C21 C20 123.2(10) . .
C22 C21 C20 120.2(9) . .
C23 C22 C21 119.6(12) . .
C23 C22 H22 120.2 . .
C21 C22 H22 120.2 . .
N1 C23 C22 124.6(14) . .
N1 C23 H23 117.7 . .
C22 C23 H23 117.7 . .
C21 C24 C25 118.3(13) . .
C21 C24 H24 120.8 . .
C25 C24 H24 120.8 . .
N1 C25 C24 124.2(14) . .
N1 C25 H25 117.9 . .
C24 C25 H25 117.9 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C19 1.999(7) 3_657
Pt1 C19 1.999(8) .
Pt1 P1 2.3165(17) .
Pt1 P1 2.3165(17) 3_657
P1 C1 1.822(8) .
P1 C13 1.825(8) .
P1 C7 1.827(7) .
N1 C23 1.30(2) .
N1 C25 1.32(2) .
C1 C6 1.390(11) .
C1 C2 1.391(11) .
C2 C3 1.390(11) .
C2 H2 0.9300 .
C3 C4 1.368(13) .
C3 H3 0.9300 .
C4 C5 1.406(14) .
C4 H4 0.9300 .
C5 C6 1.346(12) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C12 1.386(11) .
C7 C8 1.406(12) .
C8 C9 1.406(12) .
C8 H8 0.9300 .
C9 C10 1.366(15) .
C9 H9 0.9300 .
C10 C11 1.390(19) .
C10 H10 0.9300 .
C11 C12 1.395(14) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.390(11) .
C13 C18 1.391(11) .
C14 C15 1.384(12) .
C14 H14 0.9300 .
C15 C16 1.385(15) .
C15 H15 0.9300 .
C16 C17 1.374(15) .
C16 H16 0.9300 .
C17 C18 1.387(12) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.195(11) .
C20 C21 1.434(12) .
C21 C24 1.373(14) .
C21 C22 1.401(14) .
C22 C23 1.366(16) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C24 C25 1.405(19) .
C24 H24 0.9300 .
C25 H25 0.9300 .
