#------------------------------------------------------------------------------
#$Date: 2016-03-23 00:43:47 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179125 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/87/4308747.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_4308747
loop_
_publ_author_name
'Qin-De Liu'
'Wen-Li Jia'
'Suning Wang'
_publ_section_title
;
Blue Luminescent 2-(2'-Pyridyl)benzimidazole Derivative Ligands and Their
Orange Luminescent Mononuclear and Polynuclear Organoplatinum(II) Complexes
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              1332
_journal_page_last               1343
_journal_paper_doi               10.1021/ic0487530
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C62 H48 Cl4 N6 Pt2'
_chemical_formula_weight         1409.04
_chemical_name_common            2
_chemical_name_systematic
; 
 ? 
;
_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                91.300(2)
_cell_angle_beta                 106.758(2)
_cell_angle_gamma                108.803(2)
_cell_formula_units_Z            1
_cell_length_a                   9.6917(15)
_cell_length_b                   11.5099(18)
_cell_length_c                   13.659(2)
_cell_measurement_temperature    293(2)
_cell_volume                     1369.8(4)
_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      293(2)
_diffrn_measured_fraction_theta_full 0.923
_diffrn_measured_fraction_theta_max 0.923
_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  0.0138
_diffrn_reflns_av_sigmaI/netI    0.0399
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            9900
_diffrn_reflns_theta_full        28.29
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.57
_exptl_absorpt_coefficient_mu    5.342
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.690
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.708
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             686
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.20
_refine_diff_density_max         11.079
_refine_diff_density_min         -1.172
_refine_diff_density_rms         0.255
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     352
_refine_ls_number_reflns         6271
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0761
_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)+(0.1533P)²+1.2687P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2053
_refine_ls_wR_factor_ref         0.2184
_reflns_number_gt                4929
_reflns_number_total             6271
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic0487530si20040907_045410.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        1369.9(4)
_cod_database_code               4308747
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 0.83680(4) 0.19458(4) 0.37453(3) 0.05255(19) Uani 1 1 d . . .
N1 N 0.7219(10) 0.0396(9) 0.4385(7) 0.057(2) Uani 1 1 d . . .
N2 N 1.0081(10) 0.1915(8) 0.5099(7) 0.0522(19) Uani 1 1 d . . .
N3 N 1.0595(10) 0.1391(9) 0.6686(7) 0.055(2) Uani 1 1 d . . .
C1 C 0.6576(14) 0.1944(11) 0.2599(9) 0.060(3) Uani 1 1 d . . .
C2 C 0.584(2) 0.1021(17) 0.1739(13) 0.084(4) Uani 1 1 d . . .
H2A H 0.6247 0.0404 0.1683 0.101 Uiso 1 1 calc R . .
C3 C 0.450(2) 0.0994(19) 0.0960(13) 0.111(7) Uani 1 1 d . . .
H3A H 0.4020 0.0360 0.0411 0.134 Uiso 1 1 calc R . .
C4 C 0.3921(19) 0.1944(19) 0.1036(18) 0.115(6) Uani 1 1 d . . .
H4A H 0.3097 0.1998 0.0506 0.138 Uiso 1 1 calc R . .
C5 C 0.4582(17) 0.2795(15) 0.1899(16) 0.096(5) Uani 1 1 d . . .
H5A H 0.4109 0.3356 0.1991 0.115 Uiso 1 1 calc R . .
C6 C 0.5910(18) 0.2851(14) 0.2630(14) 0.081(4) Uani 1 1 d . . .
H6A H 0.6382 0.3506 0.3161 0.097 Uiso 1 1 calc R . .
C7 C 0.9617(12) 0.3450(11) 0.3288(8) 0.053(2) Uani 1 1 d . . .
C8 C 0.9743(15) 0.4620(12) 0.3641(10) 0.068(3) Uani 1 1 d . . .
H8A H 0.9162 0.4704 0.4056 0.081 Uiso 1 1 calc R . .
C9 C 1.0703(14) 0.5681(12) 0.3400(12) 0.073(3) Uani 1 1 d . . .
H9A H 1.0796 0.6453 0.3688 0.087 Uiso 1 1 calc R . .
C10 C 1.1525(16) 0.5604(14) 0.2738(12) 0.078(4) Uani 1 1 d . . .
H10A H 1.2127 0.6314 0.2547 0.093 Uiso 1 1 calc R . .
C11 C 1.1426(16) 0.4444(14) 0.2367(11) 0.078(4) Uani 1 1 d . . .
H11A H 1.1988 0.4366 0.1936 0.093 Uiso 1 1 calc R . .
C12 C 1.0472(14) 0.3373(12) 0.2642(10) 0.068(3) Uani 1 1 d . . .
H12A H 1.0414 0.2597 0.2385 0.082 Uiso 1 1 calc R . .
C13 C 0.5786(12) -0.0432(11) 0.3935(9) 0.061(3) Uani 1 1 d . . .
H13A H 0.5242 -0.0343 0.3276 0.073 Uiso 1 1 calc R . .
C14 C 0.5092(14) -0.1402(12) 0.4408(12) 0.075(4) Uani 1 1 d . . .
H14A H 0.4104 -0.1946 0.4077 0.090 Uiso 1 1 calc R . .
C15 C 0.5909(17) -0.1543(13) 0.5392(13) 0.082(4) Uani 1 1 d . . .
H15A H 0.5493 -0.2203 0.5722 0.098 Uiso 1 1 calc R . .
C16 C 0.7382(14) -0.0667(12) 0.5879(11) 0.067(3) Uani 1 1 d . . .
H16A H 0.7934 -0.0708 0.6550 0.081 Uiso 1 1 calc R . .
C17 C 0.7977(12) 0.0243(10) 0.5341(9) 0.056(2) Uani 1 1 d . . .
C18 C 0.9533(11) 0.1183(9) 0.5717(8) 0.050(2) Uani 1 1 d . . .
C19 C 1.1873(13) 0.2342(11) 0.6645(9) 0.055(2) Uani 1 1 d . . .
C20 C 1.3322(14) 0.2936(13) 0.7422(11) 0.071(3) Uani 1 1 d . . .
H20A H 1.3549 0.2716 0.8086 0.085 Uiso 1 1 calc R . .
C21 C 1.4298(15) 0.3814(13) 0.7122(11) 0.074(3) Uani 1 1 d . . .
H21A H 1.5253 0.4225 0.7604 0.089 Uiso 1 1 calc R . .
C22 C 1.4027(13) 0.4185(12) 0.6141(10) 0.067(3) Uani 1 1 d . . .
H22A H 1.4790 0.4826 0.6001 0.080 Uiso 1 1 calc R . .
C23 C 1.2657(12) 0.3624(10) 0.5376(9) 0.056(2) Uani 1 1 d . . .
H23A H 1.2465 0.3858 0.4716 0.067 Uiso 1 1 calc R . .
C24 C 1.1545(12) 0.2656(10) 0.5662(9) 0.054(2) Uani 1 1 d . . .
C25 C 1.0361(13) 0.0938(11) 0.7629(9) 0.057(2) Uani 1 1 d . . .
C26 C 0.966(3) 0.1455(19) 0.8166(16) 0.115(8) Uani 1 1 d . . .
H26A H 0.9268 0.2059 0.7898 0.138 Uiso 1 1 calc R . .
C27 C 0.954(3) 0.1106(18) 0.9056(14) 0.111(7) Uani 1 1 d . . .
H27A H 0.9090 0.1495 0.9411 0.134 Uiso 1 1 calc R . .
C28 C 1.0055(12) 0.0179(9) 0.9492(8) 0.051(2) Uani 1 1 d . . .
C29 C 1.0694(14) -0.0337(11) 0.8930(9) 0.061(3) Uani 1 1 d . . .
H29A H 1.1055 -0.0963 0.9184 0.073 Uiso 1 1 calc R . .
C30 C 1.0836(14) 0.0014(11) 0.8005(8) 0.059(3) Uani 1 1 d . . .
H30A H 1.1259 -0.0386 0.7636 0.071 Uiso 1 1 calc R . .
C31 C 0.762(2) 0.410(2) 0.0657(16) 0.115(6) Uani 1 1 d . . .
Cl1 Cl 0.691(4) 0.291(4) -0.057(3) 0.153(11) Uani 0.40 1 d P . .
Cl2 Cl 0.773(4) 0.546(4) 0.041(3) 0.223(16) Uani 0.50 1 d P . .
Cl2A Cl 0.702(3) 0.532(2) 0.0160(15) 0.133(7) Uani 0.50 1 d P . .
Cl1A Cl 0.757(3) 0.315(3) -0.0303(19) 0.204(13) Uani 0.60 1 d P . .
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'
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'
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 C7 88.0(4) . . ?
C1 Pt1 N2 172.0(4) . . ?
C7 Pt1 N2 97.3(4) . . ?
C1 Pt1 N1 97.6(4) . . ?
C7 Pt1 N1 174.0(4) . . ?
N2 Pt1 N1 76.8(3) . . ?
C17 N1 C13 117.0(10) . . ?
C17 N1 Pt1 116.6(7) . . ?
C13 N1 Pt1 126.4(8) . . ?
C18 N2 C24 106.8(9) . . ?
C18 N2 Pt1 112.8(7) . . ?
C24 N2 Pt1 137.8(7) . . ?
C19 N3 C18 105.7(8) . . ?
C19 N3 C25 124.4(10) . . ?
C18 N3 C25 128.6(9) . . ?
C6 C1 C2 115.8(13) . . ?
C6 C1 Pt1 120.5(10) . . ?
C2 C1 Pt1 123.6(11) . . ?
C3 C2 C1 122.8(16) . . ?
C4 C3 C2 118.1(17) . . ?
C5 C4 C3 119.0(15) . . ?
C6 C5 C4 122.5(16) . . ?
C5 C6 C1 121.4(15) . . ?
C8 C7 C12 116.6(11) . . ?
C8 C7 Pt1 121.6(8) . . ?
C12 C7 Pt1 121.7(9) . . ?
C7 C8 C9 122.5(12) . . ?
C10 C9 C8 120.8(13) . . ?
C11 C10 C9 118.2(12) . . ?
C10 C11 C12 120.1(12) . . ?
C7 C12 C11 121.6(12) . . ?
N1 C13 C14 123.3(12) . . ?
C13 C14 C15 118.4(11) . . ?
C14 C15 C16 118.7(12) . . ?
C17 C16 C15 118.4(13) . . ?
N1 C17 C16 124.1(10) . . ?
N1 C17 C18 110.9(9) . . ?
C16 C17 C18 125.0(11) . . ?
N2 C18 N3 111.5(9) . . ?
N2 C18 C17 120.6(9) . . ?
N3 C18 C17 127.8(9) . . ?
C24 C19 N3 107.0(10) . . ?
C24 C19 C20 122.8(11) . . ?
N3 C19 C20 130.3(11) . . ?
C21 C20 C19 114.5(13) . . ?
C20 C21 C22 125.4(13) . . ?
C23 C22 C21 121.5(11) . . ?
C22 C23 C24 115.4(10) . . ?
C19 C24 N2 109.0(10) . . ?
C19 C24 C23 120.4(10) . . ?
N2 C24 C23 130.6(10) . . ?
C30 C25 C26 118.3(11) . . ?
C30 C25 N3 121.3(10) . . ?
C26 C25 N3 120.5(10) . . ?
C27 C26 C25 120.7(12) . . ?
C26 C27 C28 123.0(12) . . ?
C29 C28 C27 114.8(10) . . ?
C29 C28 C28 122.9(12) . 2_757 ?
C27 C28 C28 122.3(12) . 2_757 ?
C28 C29 C30 123.2(10) . . ?
C25 C30 C29 119.9(10) . . ?
Cl2 C31 Cl1A 115(2) . . ?
Cl2 C31 Cl2A 20.9(17) . . ?
Cl1A C31 Cl2A 109.8(15) . . ?
Cl2 C31 Cl1 113.3(19) . . ?
Cl1A C31 Cl1 17.1(15) . . ?
Cl2A C31 Cl1 102.0(15) . . ?
Cl1A Cl1 C31 54(5) . . ?
Cl2A Cl2 C31 95(6) . . ?
Cl2 Cl2A C31 64(5) . . ?
Cl1 Cl1A C31 109(6) . . ?
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 1.974(13) . ?
Pt1 C7 1.997(11) . ?
Pt1 N2 2.109(9) . ?
Pt1 N1 2.130(10) . ?
N1 C17 1.348(15) . ?
N1 C13 1.358(14) . ?
N2 C18 1.306(12) . ?
N2 C24 1.376(14) . ?
N3 C19 1.380(14) . ?
N3 C18 1.383(13) . ?
N3 C25 1.450(13) . ?
C1 C6 1.40(2) . ?
C1 C2 1.41(2) . ?
C2 C3 1.41(2) . ?
C3 C4 1.40(3) . ?
C4 C5 1.37(3) . ?
C5 C6 1.36(2) . ?
C7 C8 1.375(17) . ?
C7 C12 1.392(15) . ?
C8 C9 1.388(17) . ?
C9 C10 1.39(2) . ?
C10 C11 1.38(2) . ?
C11 C12 1.415(19) . ?
C13 C14 1.384(18) . ?
C14 C15 1.39(2) . ?
C15 C16 1.411(19) . ?
C16 C17 1.363(16) . ?
C17 C18 1.478(14) . ?
C19 C24 1.373(16) . ?
C19 C20 1.433(17) . ?
C20 C21 1.308(18) . ?
C21 C22 1.394(18) . ?
C22 C23 1.374(16) . ?
C23 C24 1.430(15) . ?
C25 C30 1.346(15) . ?
C25 C26 1.371(17) . ?
C26 C27 1.315(19) . ?
C27 C28 1.394(16) . ?
C28 C29 1.348(14) . ?
C28 C28 1.479(19) 2_757 ?
C29 C30 1.365(15) . ?
C31 Cl2 1.59(4) . ?
C31 Cl1A 1.66(3) . ?
C31 Cl2A 1.77(3) . ?
C31 Cl1 1.94(5) . ?
Cl1 Cl1A 0.60(5) . ?
Cl2 Cl2A 0.63(4) . ?
