#------------------------------------------------------------------------------
#$Date: 2019-11-28 15:20:39 +0200 (Thu, 28 Nov 2019) $
#$Revision: 244022 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/28/7702810.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_7702810
loop_
_publ_author_name
'Liu, Qinde'
'Thorne, Lisa'
'Kozin, Igor'
'Song, Datong'
'Seward, Corey'
'D'Iorio, Marie'
'Tao, Ye'
'Wang, Suning'
_publ_section_title
;
 New red--orange phosphorescent/electroluminescent cycloplatinated
 complexes of 2,6-bis(2′-indolyl)pyridine
;
_journal_issue                   16
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              3234
_journal_paper_doi               10.1039/b201951e
_journal_year                    2002
_chemical_formula_sum            'C26 H18 N4 Pd'
_chemical_formula_weight         492.84
_chemical_name_common            Pd(BIP)Py
_chemical_name_systematic
;Pd(BIP)Py  
? 
;
_space_group_IT_number           15
_space_group_name_Hall           '-I 2ya'
_space_group_name_H-M_alt        'I 1 2/a 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'I 1 2/a 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                 108.531(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.968(4)
_cell_length_b                   6.0223(9)
_cell_length_c                   27.835(4)
_cell_measurement_reflns_used    50
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      20
_cell_measurement_theta_min      5
_cell_volume                     4127.3(11)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      295(2)
_diffrn_measured_fraction_theta_full 0.960
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'CCD 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  0.0817
_diffrn_reflns_av_sigmaI/netI    0.1533
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -34
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       36
_diffrn_reflns_limit_l_min       -37
_diffrn_reflns_number            14491
_diffrn_reflns_theta_full        28.33
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    0.920
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.780
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            red-orange
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1984
_exptl_crystal_size_max          .3
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .6
_refine_diff_density_max         0.430
_refine_diff_density_min         -0.559
_refine_diff_density_rms         0.077
_refine_ls_extinction_coef       none
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.714
_refine_ls_hydrogen_treatment    ride
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         4927
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.714
_refine_ls_R_factor_all          0.1156
_refine_ls_R_factor_gt           0.0377
_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)+(0.0000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0482
_refine_ls_wR_factor_ref         0.0594
_reflns_number_gt                2188
_reflns_number_total             4927
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b201951e.txt
_cod_data_source_block           lt08
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Monoclinic' was changed to
'monoclinic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      I2/a
_cod_database_code               7702810
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z'
'-x+1/2, -y+1/2, -z+1/2'
'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
Pd1 Pd 0.382728(13) 0.65099(5) 0.136643(11) 0.04247(10) Uani 1 1 d .
N1 N 0.44808(13) 0.4521(5) 0.15219(11) 0.0449(9) Uani 1 1 d .
N2 N 0.37021(14) 0.4688(5) 0.19040(10) 0.0442(9) Uani 1 1 d .
N3 N 0.31462(12) 0.7982(5) 0.14038(11) 0.0435(9) Uani 1 1 d .
N4 N 0.38960(13) 0.8136(5) 0.07464(11) 0.0410(8) Uani 1 1 d .
C1 C 0.49512(17) 0.4210(6) 0.14084(14) 0.0441(11) Uani 1 1 d .
C2 C 0.51517(18) 0.5349(7) 0.10641(16) 0.0612(13) Uani 1 1 d .
H2 H 0.4958 0.6518 0.0871 0.073 Uiso 1 1 calc R
C3 C 0.56392(19) 0.4693(8) 0.10196(18) 0.0732(14) Uani 1 1 d .
H3 H 0.5775 0.5435 0.0793 0.088 Uiso 1 1 calc R
C4 C 0.59417(18) 0.2929(7) 0.13065(18) 0.0684(14) Uani 1 1 d .
H4 H 0.6272 0.2531 0.1267 0.082 Uiso 1 1 calc R
C5 C 0.57536(18) 0.1806(7) 0.16400(16) 0.0603(12) Uani 1 1 d .
H5 H 0.5953 0.0638 0.1828 0.072 Uiso 1 1 calc R
C6 C 0.52540(17) 0.2426(6) 0.16984(15) 0.0462(11) Uani 1 1 d .
C7 C 0.49482(17) 0.1646(7) 0.20016(13) 0.0513(11) Uani 1 1 d .
H7 H 0.5040 0.0487 0.2234 0.062 Uiso 1 1 calc R
C8 C 0.44912(18) 0.2923(6) 0.18872(14) 0.0466(11) Uani 1 1 d .
C9 C 0.28153(16) 0.9757(7) 0.12231(14) 0.0439(10) Uani 1 1 d .
C10 C 0.28479(16) 1.1371(7) 0.08661(14) 0.0523(11) Uani 1 1 d .
H10 H 0.3120 1.1307 0.0715 0.063 Uiso 1 1 calc R
C11 C 0.24702(18) 1.3030(7) 0.07487(16) 0.0629(13) Uani 1 1 d .
H11 H 0.2487 1.4110 0.0515 0.075 Uiso 1 1 calc R
C12 C 0.20581(18) 1.3137(7) 0.09729(16) 0.0631(13) Uani 1 1 d .
H12 H 0.1808 1.4291 0.0887 0.076 Uiso 1 1 calc R
C13 C 0.20175(16) 1.1575(8) 0.13158(15) 0.0548(11) Uani 1 1 d .
H13 H 0.1741 1.1655 0.1460 0.066 Uiso 1 1 calc R
C14 C 0.23993(17) 0.9854(7) 0.14456(14) 0.0432(10) Uani 1 1 d .
C15 C 0.24856(16) 0.8057(6) 0.17861(14) 0.0468(11) Uani 1 1 d .
H15 H 0.2276 0.7674 0.1989 0.056 Uiso 1 1 calc R
C16 C 0.29400(17) 0.6989(6) 0.17577(14) 0.0423(11) Uani 1 1 d .
C17 C 0.40387(18) 0.2958(6) 0.20828(14) 0.0464(11) Uani 1 1 d .
C18 C 0.39182(17) 0.1517(7) 0.24222(13) 0.0530(11) Uani 1 1 d .
H18 H 0.4143 0.0319 0.2558 0.064 Uiso 1 1 calc R
C19 C 0.34564(19) 0.1912(7) 0.25523(15) 0.0572(13) Uani 1 1 d .
H19 H 0.3371 0.0954 0.2778 0.069 Uiso 1 1 calc R
C20 C 0.31162(17) 0.3684(7) 0.23585(13) 0.0518(11) Uani 1 1 d .
H20 H 0.2810 0.3937 0.2456 0.062 Uiso 1 1 calc R
C21 C 0.32405(17) 0.5074(7) 0.20160(14) 0.0432(11) Uani 1 1 d .
C22 C 0.35857(19) 0.7510(7) 0.02961(18) 0.0687(14) Uani 1 1 d .
H22 H 0.3338 0.6370 0.0274 0.082 Uiso 1 1 calc R
C23 C 0.3612(2) 0.8467(9) -0.01450(16) 0.0939(18) Uani 1 1 d .
H23 H 0.3380 0.8009 -0.0458 0.113 Uiso 1 1 calc R
C24 C 0.3987(2) 1.0113(8) -0.01122(18) 0.0835(17) Uani 1 1 d .
H24 H 0.4022 1.0750 -0.0405 0.100 Uiso 1 1 calc R
C25 C 0.43037(19) 1.0795(7) 0.03465(18) 0.0703(15) Uani 1 1 d .
H25 H 0.4556 1.1927 0.0378 0.084 Uiso 1 1 calc R
C26 C 0.42445(18) 0.9766(7) 0.07715(15) 0.0598(13) Uani 1 1 d .
H26 H 0.4460 1.0245 0.1089 0.072 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'
Pd Pd -0.9988 1.0072 '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
N2 Pd1 N1 80.56(14)
N2 Pd1 N3 81.12(14)
N1 Pd1 N3 161.57(12)
N2 Pd1 N4 172.94(13)
N1 Pd1 N4 99.98(12)
N3 Pd1 N4 98.45(12)
C1 N1 C8 105.2(3)
C1 N1 Pd1 141.9(3)
C8 N1 Pd1 112.8(3)
C17 N2 C21 124.5(4)
C17 N2 Pd1 117.9(3)
C21 N2 Pd1 117.0(3)
C9 N3 C16 105.0(3)
C9 N3 Pd1 142.0(3)
C16 N3 Pd1 112.8(3)
C22 N4 C26 117.8(3)
C22 N4 Pd1 118.5(3)
C26 N4 Pd1 123.7(3)
N1 C1 C2 129.9(4)
N1 C1 C6 110.2(4)
C2 C1 C6 119.9(4)
C3 C2 C1 118.3(4)
C2 C3 C4 122.1(4)
C5 C4 C3 120.4(4)
C4 C5 C6 119.4(4)
C5 C6 C7 134.1(4)
C5 C6 C1 119.9(4)
C7 C6 C1 106.0(4)
C8 C7 C6 106.6(4)
C7 C8 N1 111.9(4)
C7 C8 C17 132.2(4)
N1 C8 C17 115.8(4)
N3 C9 C14 110.6(4)
N3 C9 C10 128.9(4)
C14 C9 C10 120.5(4)
C11 C10 C9 118.3(4)
C10 C11 C12 121.3(4)
C13 C12 C11 121.2(4)
C12 C13 C14 118.9(4)
C13 C14 C9 119.8(4)
C13 C14 C15 133.7(4)
C9 C14 C15 106.5(4)
C16 C15 C14 106.2(4)
C15 C16 N3 111.7(4)
C15 C16 C21 133.2(4)
N3 C16 C21 115.1(4)
N2 C17 C18 118.3(4)
N2 C17 C8 112.5(4)
C18 C17 C8 129.3(4)
C19 C18 C17 118.2(4)
C18 C19 C20 122.2(4)
C19 C20 C21 118.5(4)
N2 C21 C20 118.3(4)
N2 C21 C16 113.6(4)
C20 C21 C16 128.1(4)
N4 C22 C23 122.8(4)
C24 C23 C22 118.5(4)
C25 C24 C23 119.4(4)
C24 C25 C26 118.3(4)
N4 C26 C25 123.1(4)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Pd1 N2 1.964(3)
Pd1 N1 2.009(3)
Pd1 N3 2.011(3)
Pd1 N4 2.041(3)
N1 C1 1.368(4)
N1 C8 1.394(4)
N2 C17 1.349(4)
N2 C21 1.351(4)
N3 C9 1.363(4)
N3 C16 1.396(4)
N4 C22 1.312(5)
N4 C26 1.322(4)
C1 C2 1.406(5)
C1 C6 1.422(5)
C2 C3 1.369(5)
C3 C4 1.408(5)
C4 C5 1.359(5)
C5 C6 1.408(5)
C6 C7 1.410(5)
C7 C8 1.364(5)
C8 C17 1.444(5)
C9 C14 1.407(5)
C9 C10 1.412(5)
C10 C11 1.365(5)
C11 C12 1.401(5)
C12 C13 1.368(5)
C13 C14 1.400(5)
C14 C15 1.409(5)
C15 C16 1.368(5)
C16 C21 1.449(5)
C17 C18 1.390(5)
C18 C19 1.379(5)
C19 C20 1.381(5)
C20 C21 1.382(5)
C22 C23 1.377(5)
C23 C24 1.373(6)
C24 C25 1.345(5)
C25 C26 1.386(5)
