#------------------------------------------------------------------------------
#$Date: 2018-08-29 02:27:03 +0300 (Wed, 29 Aug 2018) $
#$Revision: 210206 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/30/09/4300974.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_4300974
loop_
_publ_author_name
'Wadas, Thaddeus J.'
'Chakraborty, Soma'
'Lachicotte, Rene J.'
'Wang, Quan-Ming'
'Eisenberg, Richard'
_publ_section_title
;
 Facile Synthesis, Structure, and Luminescence Properties of
 Pt(diimine)bis(arylacetylide) Chromophore--Donor Dyads
;
_journal_coden_ASTM              INOCAJ
_journal_issue                   8
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2628
_journal_page_last               2638
_journal_paper_doi               10.1021/ic048886l
_journal_volume                  44
_journal_year                    2005
_chemical_formula_sum            'C42 H26 N2 O2 Pt'
_chemical_formula_weight         785.74
_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                101.0600(10)
_cell_angle_beta                 95.9300(10)
_cell_angle_gamma                95.4580(10)
_cell_formula_units_Z            2
_cell_length_a                   9.4406(4)
_cell_length_b                   11.6495(5)
_cell_length_c                   14.6801(7)
_cell_measurement_temperature    293(2)
_cell_volume                     1565.06(12)
_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 0.915
_diffrn_measured_fraction_theta_max 0.915
_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  0.0219
_diffrn_reflns_av_sigmaI/netI    0.0197
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10179
_diffrn_reflns_theta_full        28.27
_diffrn_reflns_theta_max         28.27
_diffrn_reflns_theta_min         1.79
_exptl_absorpt_coefficient_mu    4.524
_exptl_absorpt_correction_T_max  0.928
_exptl_absorpt_correction_T_min  0.570
_exptl_absorpt_correction_type   'Empirical; SADABS'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.667
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Plate
_exptl_crystal_F_000             772
_exptl_crystal_size_max          0.08
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.44
_refine_diff_density_max         2.834
_refine_diff_density_min         -2.880
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.064
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     424
_refine_ls_number_reflns         7117
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.064
_refine_ls_R_factor_all          0.0344
_refine_ls_R_factor_gt           0.0336
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0719P)²+1.7456P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0937
_refine_ls_wR_factor_ref         0.0943
_reflns_number_gt                6877
_reflns_number_total             7117
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic048886lsi20040813_030005_1.cif
_cod_data_source_block           1
_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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'na' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_database_code               4300974
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 0.937545(13) 0.206869(11) 0.958240(9) 0.02381(7) Uani 1 1 d . . .
O1 O 0.1286(4) -0.3902(4) 0.7928(4) 0.0727(15) Uani 1 1 d . . .
O2 O 0.6955(6) 0.5049(4) 0.4011(3) 0.0680(12) Uani 1 1 d . . .
N1 N 0.9949(4) 0.1641(3) 1.0863(2) 0.0233(6) Uani 1 1 d . . .
N2 N 1.1014(4) 0.3402(3) 1.0146(2) 0.0251(6) Uani 1 1 d . . .
C1 C 0.9371(4) 0.0758(3) 1.1215(3) 0.0297(8) Uani 1 1 d . . .
H1A H 0.8641 0.0225 1.0847 0.036 Uiso 1 1 calc R . .
C2 C 0.9817(5) 0.0604(4) 1.2106(3) 0.0322(8) Uani 1 1 d . . .
H2A H 0.9376 -0.0021 1.2323 0.039 Uiso 1 1 calc R . .
C3 C 1.0904(4) 0.1361(3) 1.2679(3) 0.0279(7) Uani 1 1 d . . .
C4 C 1.1577(4) 0.2296(3) 1.2314(3) 0.0255(7) Uani 1 1 d . . .
C5 C 1.2743(5) 0.3135(4) 1.2799(3) 0.0287(8) Uani 1 1 d . . .
H5A H 1.3113 0.3076 1.3398 0.034 Uiso 1 1 calc R . .
C6 C 1.3330(4) 0.4013(3) 1.2419(3) 0.0281(7) Uani 1 1 d . . .
H6A H 1.4082 0.4542 1.2766 0.034 Uiso 1 1 calc R . .
C7 C 1.2812(4) 0.4145(3) 1.1486(2) 0.0218(6) Uani 1 1 d . . .
C8 C 1.3363(4) 0.5044(3) 1.1037(3) 0.0258(7) Uani 1 1 d . . .
C9 C 1.2639(4) 0.5100(3) 1.0183(3) 0.0292(8) Uani 1 1 d . . .
H9A H 1.2940 0.5703 0.9888 0.035 Uiso 1 1 calc R . .
C10 C 1.1476(5) 0.4288(4) 0.9749(3) 0.0285(8) Uani 1 1 d . . .
H10A H 1.1014 0.4361 0.9175 0.034 Uiso 1 1 calc R . .
C11 C 1.1642(4) 0.3334(3) 1.1013(3) 0.0244(7) Uani 1 1 d . . .
C12 C 1.1052(4) 0.2393(3) 1.1406(3) 0.0249(7) Uani 1 1 d . . .
C13 C 1.1353(5) 0.1181(4) 1.3636(3) 0.0322(8) Uani 1 1 d . . .
C14 C 1.1678(7) 0.0078(4) 1.3765(4) 0.0461(12) Uani 1 1 d . . .
H14A H 1.1632 -0.0537 1.3250 0.055 Uiso 1 1 calc R . .
C15 C 1.2076(9) -0.0110(6) 1.4666(4) 0.0650(19) Uani 1 1 d . . .
H15A H 1.2285 -0.0850 1.4749 0.078 Uiso 1 1 calc R . .
C16 C 1.2156(9) 0.0802(5) 1.5428(4) 0.0644(18) Uani 1 1 d . . .
H16A H 1.2432 0.0677 1.6024 0.077 Uiso 1 1 calc R . .
C17 C 1.1833(8) 0.1896(5) 1.5314(4) 0.0556(14) Uani 1 1 d . . .
H17A H 1.1894 0.2508 1.5831 0.067 Uiso 1 1 calc R . .
C18 C 1.1416(6) 0.2085(4) 1.4424(3) 0.0432(11) Uani 1 1 d . . .
H18A H 1.1176 0.2821 1.4352 0.052 Uiso 1 1 calc R . .
C19 C 1.4650(4) 0.5900(3) 1.1424(3) 0.0248(7) Uani 1 1 d . . .
C20 C 1.5880(4) 0.5548(3) 1.1871(3) 0.0278(7) Uani 1 1 d . . .
H20A H 1.5875 0.4778 1.1959 0.033 Uiso 1 1 calc R . .
C21 C 1.7099(4) 0.6349(4) 1.2180(3) 0.0341(8) Uani 1 1 d . . .
H21A H 1.7908 0.6111 1.2475 0.041 Uiso 1 1 calc R . .
C22 C 1.7126(5) 0.7495(4) 1.2057(3) 0.0363(9) Uani 1 1 d . . .
H22A H 1.7951 0.8023 1.2262 0.044 Uiso 1 1 calc R . .
C23 C 1.5912(5) 0.7859(4) 1.1621(3) 0.0355(9) Uani 1 1 d . . .
H23A H 1.5923 0.8631 1.1540 0.043 Uiso 1 1 calc R . .
C24 C 1.4687(4) 0.7064(3) 1.1311(3) 0.0301(8) Uani 1 1 d . . .
H24A H 1.3879 0.7311 1.1023 0.036 Uiso 1 1 calc R . .
C25 C 0.7798(5) 0.0798(4) 0.9135(3) 0.0312(8) Uani 1 1 d . . .
C26 C 0.6803(4) 0.0061(4) 0.8840(3) 0.0300(8) Uani 1 1 d . . .
C27 C 0.5571(4) -0.0788(3) 0.8491(3) 0.0287(8) Uani 1 1 d . . .
C28 C 0.4944(5) -0.0940(4) 0.7561(3) 0.0360(9) Uani 1 1 d . . .
H28A H 0.5343 -0.0500 0.7164 0.043 Uiso 1 1 calc R . .
C29 C 0.3737(5) -0.1738(4) 0.7230(4) 0.0416(11) Uani 1 1 d . . .
H29A H 0.3334 -0.1837 0.6610 0.050 Uiso 1 1 calc R . .
C30 C 0.3117(5) -0.2401(4) 0.7820(4) 0.0380(10) Uani 1 1 d . . .
C31 C 0.3733(5) -0.2247(4) 0.8738(4) 0.0400(10) Uani 1 1 d . . .
H31A H 0.3329 -0.2681 0.9136 0.048 Uiso 1 1 calc R . .
C32 C 0.4946(5) -0.1453(4) 0.9070(3) 0.0368(9) Uani 1 1 d . . .
H32A H 0.5350 -0.1362 0.9689 0.044 Uiso 1 1 calc R . .
C33 C 0.1821(5) -0.3254(5) 0.7479(5) 0.0542(15) Uani 1 1 d . . .
H33A H 0.1389 -0.3292 0.6874 0.065 Uiso 1 1 calc R . .
C34 C 0.8944(4) 0.2574(3) 0.8396(3) 0.0259(7) Uani 1 1 d . . .
C35 C 0.8602(5) 0.2888(4) 0.7687(3) 0.0319(8) Uani 1 1 d . . .
C36 C 0.8066(5) 0.3250(4) 0.6849(3) 0.0297(8) Uani 1 1 d . . .
C37 C 0.8916(5) 0.3997(4) 0.6426(3) 0.0352(9) Uani 1 1 d . . .
H37A H 0.9863 0.4251 0.6680 0.042 Uiso 1 1 calc R . .
C38 C 0.8359(5) 0.4360(4) 0.5634(3) 0.0373(9) Uani 1 1 d . . .
H38A H 0.8934 0.4857 0.5361 0.045 Uiso 1 1 calc R . .
C39 C 0.6947(5) 0.3988(4) 0.5243(3) 0.0356(9) Uani 1 1 d . . .
C40 C 0.6088(5) 0.3240(4) 0.5653(3) 0.0382(9) Uani 1 1 d . . .
H40A H 0.5143 0.2987 0.5394 0.046 Uiso 1 1 calc R . .
C41 C 0.6643(5) 0.2874(4) 0.6446(3) 0.0344(9) Uani 1 1 d . . .
H41A H 0.6067 0.2373 0.6715 0.041 Uiso 1 1 calc R . .
C42 C 0.6325(7) 0.4401(5) 0.4415(4) 0.0487(13) Uani 1 1 d . . .
H42A H 0.5369 0.4136 0.4189 0.058 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'
O O 0.0106 0.0060 '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
_geom_angle_publ_flag
C34 Pt1 C25 87.18(17) . . ?
C34 Pt1 N2 96.32(15) . . ?
C25 Pt1 N2 176.09(14) . . ?
C34 Pt1 N1 175.72(13) . . ?
C25 Pt1 N1 97.10(16) . . ?
N2 Pt1 N1 79.40(13) . . ?
C1 N1 C12 117.8(3) . . ?
C1 N1 Pt1 128.4(3) . . ?
C12 N1 Pt1 113.8(3) . . ?
C10 N2 C11 119.5(3) . . ?
C10 N2 Pt1 126.4(3) . . ?
C11 N2 Pt1 114.0(3) . . ?
N1 C1 C2 122.5(4) . . ?
C3 C2 C1 121.2(4) . . ?
C2 C3 C4 117.8(4) . . ?
C2 C3 C13 120.1(4) . . ?
C4 C3 C13 122.1(4) . . ?
C12 C4 C5 117.6(3) . . ?
C12 C4 C3 117.2(4) . . ?
C5 C4 C3 125.2(4) . . ?
C6 C5 C4 122.5(4) . . ?
C5 C6 C7 121.5(4) . . ?
C11 C7 C8 118.7(3) . . ?
C11 C7 C6 116.2(3) . . ?
C8 C7 C6 125.1(3) . . ?
C9 C8 C7 116.7(4) . . ?
C9 C8 C19 118.9(4) . . ?
C7 C8 C19 124.4(4) . . ?
C8 C9 C10 122.3(4) . . ?
N2 C10 C9 120.8(4) . . ?
N2 C11 C7 121.7(3) . . ?
N2 C11 C12 116.2(3) . . ?
C7 C11 C12 122.1(3) . . ?
N1 C12 C4 123.4(3) . . ?
N1 C12 C11 116.5(3) . . ?
C4 C12 C11 120.1(3) . . ?
C14 C13 C18 118.6(4) . . ?
C14 C13 C3 119.6(4) . . ?
C18 C13 C3 121.8(4) . . ?
C13 C14 C15 120.3(5) . . ?
C16 C15 C14 119.9(5) . . ?
C17 C16 C15 120.6(5) . . ?
C16 C17 C18 119.9(5) . . ?
C17 C18 C13 120.8(4) . . ?
C24 C19 C20 118.6(4) . . ?
C24 C19 C8 120.2(3) . . ?
C20 C19 C8 121.1(3) . . ?
C21 C20 C19 120.0(4) . . ?
C22 C21 C20 120.8(4) . . ?
C21 C22 C23 119.8(4) . . ?
C24 C23 C22 119.8(4) . . ?
C23 C24 C19 120.9(4) . . ?
C26 C25 Pt1 176.7(4) . . ?
C25 C26 C27 177.7(5) . . ?
C32 C27 C28 118.6(4) . . ?
C32 C27 C26 121.1(4) . . ?
C28 C27 C26 120.3(4) . . ?
C29 C28 C27 120.4(4) . . ?
C28 C29 C30 120.5(4) . . ?
C31 C30 C29 119.0(4) . . ?
C31 C30 C33 119.8(5) . . ?
C29 C30 C33 121.2(5) . . ?
C32 C31 C30 120.6(4) . . ?
C31 C32 C27 120.9(4) . . ?
O1 C33 C30 124.7(6) . . ?
C35 C34 Pt1 176.2(4) . . ?
C34 C35 C36 175.1(5) . . ?
C37 C36 C41 118.5(4) . . ?
C37 C36 C35 121.8(4) . . ?
C41 C36 C35 119.7(4) . . ?
C38 C37 C36 120.6(4) . . ?
C37 C38 C39 120.5(4) . . ?
C38 C39 C40 119.6(4) . . ?
C38 C39 C42 121.0(5) . . ?
C40 C39 C42 119.3(5) . . ?
C41 C40 C39 120.0(4) . . ?
C40 C41 C36 120.8(4) . . ?
O2 C42 C39 125.1(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 C34 1.959(4) . ?
Pt1 C25 1.961(5) . ?
Pt1 N2 2.068(3) . ?
Pt1 N1 2.068(3) . ?
O1 C33 1.204(8) . ?
O2 C42 1.198(8) . ?
N1 C1 1.334(5) . ?
N1 C12 1.369(5) . ?
N2 C10 1.340(5) . ?
N2 C11 1.366(5) . ?
C1 C2 1.382(6) . ?
C2 C3 1.379(6) . ?
C3 C4 1.429(5) . ?
C3 C13 1.485(6) . ?
C4 C12 1.403(5) . ?
C4 C5 1.428(6) . ?
C5 C6 1.356(6) . ?
C6 C7 1.448(5) . ?
C7 C11 1.410(5) . ?
C7 C8 1.426(5) . ?
C8 C9 1.381(6) . ?
C8 C19 1.485(5) . ?
C9 C10 1.390(6) . ?
C11 C12 1.427(5) . ?
C13 C14 1.392(6) . ?
C13 C18 1.399(6) . ?
C14 C15 1.401(7) . ?
C15 C16 1.377(8) . ?
C16 C17 1.374(8) . ?
C17 C18 1.389(7) . ?
C19 C24 1.395(5) . ?
C19 C20 1.408(5) . ?
C20 C21 1.389(6) . ?
C21 C22 1.379(6) . ?
C22 C23 1.395(7) . ?
C23 C24 1.389(6) . ?
C25 C26 1.195(6) . ?
C26 C27 1.434(5) . ?
C27 C32 1.393(6) . ?
C27 C28 1.403(6) . ?
C28 C29 1.382(6) . ?
C29 C30 1.402(7) . ?
C30 C31 1.383(7) . ?
C30 C33 1.478(7) . ?
C31 C32 1.383(6) . ?
C34 C35 1.192(6) . ?
C35 C36 1.434(6) . ?
C36 C37 1.402(6) . ?
C36 C41 1.403(6) . ?
C37 C38 1.382(6) . ?
C38 C39 1.389(7) . ?
C39 C40 1.395(7) . ?
C39 C42 1.479(6) . ?
C40 C41 1.386(6) . ?
