#------------------------------------------------------------------------------
#$Date: 2016-03-25 22:59:02 +0200 (Fri, 25 Mar 2016) $
#$Revision: 180021 $
#$URL: svn://www.crystallography.net/cod/cif/7/03/15/7031521.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_7031521
loop_
_publ_author_name
'Winkel, Russell W.'
'Dubinina, Galyna G.'
'Abboud, Khalil A.'
'Schanze, Kirk S.'
_publ_section_title
;
 Photophysical properties of trans-platinum acetylide complexes featuring
 N-heterocyclic carbene ligands.
;
_journal_issue                   47
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              17712
_journal_page_last               17720
_journal_paper_doi               10.1039/c4dt01520g
_journal_volume                  43
_journal_year                    2014
_chemical_formula_moiety         'C30 H48 Cl2 N4 Pt, 2(C H Cl3)'
_chemical_formula_sum            'C32 H50 Cl8 N4 Pt'
_chemical_formula_weight         969.45
_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
_audit_update_record
;
2011-08-08 # Formatted by publCIF
;
_cell_angle_alpha                90.00
_cell_angle_beta                 97.930(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   10.7953(19)
_cell_length_b                   14.724(3)
_cell_length_c                   12.701(2)
_cell_measurement_reflns_used    9318
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      35.92
_cell_measurement_theta_min      2.35
_cell_volume                     1999.5(6)
_computing_cell_refinement       'Bruker APEX2'
_computing_data_collection       'Bruker APEX2 (Bruker, 2008)'
_computing_data_reduction        'Bruker SAINT (Bruker, 2008)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'Bruker SHELXTL'
_computing_structure_solution    'Bruker SHELXTL (Bruker, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'ω 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  0.0248
_diffrn_reflns_av_sigmaI/netI    0.0156
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            23816
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         1.90
_exptl_absorpt_coefficient_mu    4.071
_exptl_absorpt_correction_T_max  0.5118
_exptl_absorpt_correction_T_min  0.4862
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
'based on The full data, Bruker SHELXTL  v6.14 (Bruker 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.610
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             968
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.764
_refine_diff_density_min         -1.192
_refine_diff_density_rms         0.077
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         4584
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0158
_refine_ls_R_factor_gt           0.0142
_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)+(0.0217P)²+1.2656P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0402
_refine_ls_wR_factor_ref         0.0416
_reflns_number_gt                4224
_reflns_number_total             4584
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c4dt01520g2.cif
_cod_data_source_block           wink2_(ICy)2PtCl2_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Empirical'
changed to 'empirical' according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 2281 2013-09-26 08:29:07Z andrius 

 Adding full bibliography for 7031521--7031524.cif.
;
_cod_original_cell_volume        1999.6(6)
_cod_original_sg_symbol_H-M      P21/c
_cod_database_code               7031521
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.5000 1.0000 0.5000 0.01113(4) Uani 1 2 d S . .
N1 N 0.55866(12) 0.90233(9) 0.71275(10) 0.0148(3) Uani 1 1 d . . .
N2 N 0.38344(13) 0.85676(9) 0.62822(10) 0.0161(3) Uani 1 1 d . . .
Cl1 Cl 0.4649(2) 1.12422(13) 0.60211(17) 0.0219(4) Uani 0.81(2) 1 d P A 1
Cl1' Cl 0.434(4) 1.1265(7) 0.5896(17) 0.052(3) Uani 0.19(2) 1 d P A 2
Cl2 Cl 0.37175(5) 0.18677(4) 0.92488(4) 0.03770(12) Uani 1 1 d . B .
Cl3 Cl 0.32787(7) -0.00166(3) 0.86133(6) 0.03889(14) Uani 1 1 d . B .
Cl4 Cl 0.1393(6) 0.1416(5) 0.8046(7) 0.0420(11) Uani 0.41(4) 1 d P B 1
Cl4' Cl 0.1517(10) 0.1319(6) 0.7789(14) 0.060(2) Uani 0.59(4) 1 d P B 2
C1 C 0.47850(14) 0.91570(11) 0.62238(12) 0.0138(3) Uani 1 1 d . A .
C2 C 0.51521(16) 0.83408(11) 0.77322(13) 0.0192(3) Uani 1 1 d . A .
H2 H 0.5555 0.8115 0.8393 0.023 Uiso 1 1 calc R . .
C3 C 0.40527(16) 0.80583(11) 0.72074(12) 0.0195(3) Uani 1 1 d . A .
H3 H 0.3527 0.7599 0.7428 0.023 Uiso 1 1 calc R . .
C4 C 0.68026(14) 0.94825(11) 0.73791(12) 0.0158(3) Uani 1 1 d . A .
H4 H 0.6854 0.9964 0.6832 0.019 Uiso 1 1 calc R . .
C5 C 0.78546(16) 0.88041(12) 0.73052(13) 0.0220(3) Uani 1 1 d . . .
H5A H 0.7789 0.8567 0.6570 0.026 Uiso 1 1 calc R A .
H5B H 0.7767 0.8286 0.7786 0.026 Uiso 1 1 calc R . .
C6 C 0.91360(16) 0.92440(14) 0.76079(14) 0.0253(4) Uani 1 1 d . A .
H6A H 0.9797 0.8780 0.7596 0.030 Uiso 1 1 calc R . .
H6B H 0.9262 0.9718 0.7080 0.030 Uiso 1 1 calc R . .
C7 C 0.92455(16) 0.96687(14) 0.87112(14) 0.0234(4) Uani 1 1 d . . .
H7A H 1.0072 0.9965 0.8881 0.028 Uiso 1 1 calc R A .
H7B H 0.9181 0.9189 0.9247 0.028 Uiso 1 1 calc R . .
C8 C 0.82113(16) 1.03696(12) 0.87571(14) 0.0215(3) Uani 1 1 d . A .
H8A H 0.8316 1.0872 0.8259 0.026 Uiso 1 1 calc R . .
H8B H 0.8281 1.0627 0.9483 0.026 Uiso 1 1 calc R . .
C9 C 0.69147(19) 0.99429(10) 0.84649(16) 0.0189(4) Uani 1 1 d . . .
H9A H 0.6771 0.9490 0.9011 0.023 Uiso 1 1 calc R A .
H9B H 0.6266 1.0420 0.8453 0.023 Uiso 1 1 calc R . .
C10 C 0.27331(15) 0.84895(11) 0.54650(12) 0.0172(3) Uani 1 1 d . A .
H10 H 0.2828 0.8942 0.4895 0.021 Uiso 1 1 calc R . .
C11 C 0.26796(16) 0.75446(12) 0.49616(14) 0.0229(3) Uani 1 1 d . . .
H11A H 0.2660 0.7079 0.5521 0.027 Uiso 1 1 calc R A .
H11B H 0.3439 0.7443 0.4621 0.027 Uiso 1 1 calc R . .
C12 C 0.15180(17) 0.74472(13) 0.41302(15) 0.0275(4) Uani 1 1 d . A .
H12A H 0.1591 0.7860 0.3527 0.033 Uiso 1 1 calc R . .
H12B H 0.1468 0.6817 0.3855 0.033 Uiso 1 1 calc R . .
C13 C 0.03280(17) 0.76692(13) 0.45965(15) 0.0278(4) Uani 1 1 d . . .
H13A H 0.0210 0.7220 0.5154 0.033 Uiso 1 1 calc R A .
H13B H -0.0400 0.7629 0.4032 0.033 Uiso 1 1 calc R . .
C14 C 0.03977(18) 0.86219(14) 0.50735(15) 0.0275(4) Uani 1 1 d . A .
H14A H -0.0372 0.8745 0.5393 0.033 Uiso 1 1 calc R . .
H14B H 0.0448 0.9074 0.4504 0.033 Uiso 1 1 calc R . .
C15 C 0.15385(16) 0.87196(13) 0.59244(14) 0.0246(4) Uani 1 1 d . . .
H15A H 0.1588 0.9350 0.6197 0.030 Uiso 1 1 calc R A .
H15B H 0.1451 0.8308 0.6526 0.030 Uiso 1 1 calc R . .
C16 C 0.30595(19) 0.11305(14) 0.82383(15) 0.0302(4) Uani 1 1 d . . .
H16 H 0.3427 0.1250 0.7571 0.036 Uiso 1 1 calc R B 1
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'
Cl Cl 0.1484 0.1585 '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
C1 Pt1 C1 179.998(1) . 3_676
C1 Pt1 Cl1 90.53(7) . .
C1 Pt1 Cl1 89.46(7) 3_676 .
C1 Pt1 Cl1 89.47(7) . 3_676
C1 Pt1 Cl1 90.54(7) 3_676 3_676
Cl1 Pt1 Cl1 180.0 . 3_676
C1 Pt1 Cl1' 92.3(3) . .
C1 Pt1 Cl1' 87.7(3) 3_676 .
Cl1 Pt1 Cl1' 8.5(9) . .
Cl1 Pt1 Cl1' 171.5(9) 3_676 .
C1 Pt1 Cl1' 87.7(3) . 3_676
C1 Pt1 Cl1' 92.3(3) 3_676 3_676
Cl1 Pt1 Cl1' 171.5(10) . 3_676
Cl1 Pt1 Cl1' 8.5(9) 3_676 3_676
Cl1' Pt1 Cl1' 179.999(5) . 3_676
C1 N1 C2 110.48(13) . .
C1 N1 C4 124.34(13) . .
C2 N1 C4 124.95(13) . .
C1 N2 C3 110.59(13) . .
C1 N2 C10 123.82(13) . .
C3 N2 C10 125.60(13) . .
N1 C1 N2 105.14(13) . .
N1 C1 Pt1 127.73(11) . .
N2 C1 Pt1 127.04(11) . .
C3 C2 N1 107.03(14) . .
C3 C2 H2 126.5 . .
N1 C2 H2 126.5 . .
C2 C3 N2 106.74(14) . .
C2 C3 H3 126.6 . .
N2 C3 H3 126.6 . .
N1 C4 C5 109.58(13) . .
N1 C4 C9 110.93(13) . .
C5 C4 C9 112.31(13) . .
N1 C4 H4 108.0 . .
C5 C4 H4 108.0 . .
C9 C4 H4 108.0 . .
C4 C5 C6 111.28(14) . .
C4 C5 H5A 109.4 . .
C6 C5 H5A 109.4 . .
C4 C5 H5B 109.4 . .
C6 C5 H5B 109.4 . .
H5A C5 H5B 108.0 . .
C7 C6 C5 110.98(14) . .
C7 C6 H6A 109.4 . .
C5 C6 H6A 109.4 . .
C7 C6 H6B 109.4 . .
C5 C6 H6B 109.4 . .
H6A C6 H6B 108.0 . .
C6 C7 C8 110.37(14) . .
C6 C7 H7A 109.6 . .
C8 C7 H7A 109.6 . .
C6 C7 H7B 109.6 . .
C8 C7 H7B 109.6 . .
H7A C7 H7B 108.1 . .
C7 C8 C9 111.21(15) . .
C7 C8 H8A 109.4 . .
C9 C8 H8A 109.4 . .
C7 C8 H8B 109.4 . .
C9 C8 H8B 109.4 . .
H8A C8 H8B 108.0 . .
C4 C9 C8 110.90(15) . .
C4 C9 H9A 109.5 . .
C8 C9 H9A 109.5 . .
C4 C9 H9B 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 108.0 . .
N2 C10 C15 110.89(13) . .
N2 C10 C11 110.27(13) . .
C15 C10 C11 112.15(14) . .
N2 C10 H10 107.8 . .
C15 C10 H10 107.8 . .
C11 C10 H10 107.8 . .
C10 C11 C12 110.72(15) . .
C10 C11 H11A 109.5 . .
C12 C11 H11A 109.5 . .
C10 C11 H11B 109.5 . .
C12 C11 H11B 109.5 . .
H11A C11 H11B 108.1 . .
C13 C12 C11 111.50(15) . .
C13 C12 H12A 109.3 . .
C11 C12 H12A 109.3 . .
C13 C12 H12B 109.3 . .
C11 C12 H12B 109.3 . .
H12A C12 H12B 108.0 . .
C12 C13 C14 110.72(15) . .
C12 C13 H13A 109.5 . .
C14 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
C14 C13 H13B 109.5 . .
H13A C13 H13B 108.1 . .
C13 C14 C15 110.98(16) . .
C13 C14 H14A 109.4 . .
C15 C14 H14A 109.4 . .
C13 C14 H14B 109.4 . .
C15 C14 H14B 109.4 . .
H14A C14 H14B 108.0 . .
C10 C15 C14 110.48(14) . .
C10 C15 H15A 109.6 . .
C14 C15 H15A 109.6 . .
C10 C15 H15B 109.6 . .
C14 C15 H15B 109.6 . .
H15A C15 H15B 108.1 . .
Cl4' C16 Cl2 114.9(6) . .
Cl4' C16 Cl3 109.6(2) . .
Cl2 C16 Cl3 111.69(11) . .
Cl4' C16 Cl4 12.2(6) . .
Cl2 C16 Cl4 104.3(3) . .
Cl3 C16 Cl4 110.4(2) . .
Cl4' C16 H16 99.8 . .
Cl2 C16 H16 110.1 . .
Cl3 C16 H16 110.1 . .
Cl4 C16 H16 110.1 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C1 2.0273(16) .
Pt1 C1 2.0273(16) 3_676
Pt1 Cl1 2.304(2) .
Pt1 Cl1 2.304(2) 3_676
Pt1 Cl1' 2.343(11) .
Pt1 Cl1' 2.343(11) 3_676
N1 C1 1.3532(19) .
N1 C2 1.385(2) .
N1 C4 1.472(2) .
N2 C1 1.354(2) .
N2 C3 1.387(2) .
N2 C10 1.4709(19) .
Cl2 C16 1.755(2) .
Cl3 C16 1.762(2) .
Cl4 C16 1.831(6) .
Cl4' C16 1.707(9) .
C2 C3 1.344(2) .
C2 H2 0.9500 .
C3 H3 0.9500 .
C4 C5 1.525(2) .
C4 C9 1.526(2) .
C4 H4 1.0000 .
C5 C6 1.528(2) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C6 C7 1.524(2) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C7 C8 1.527(2) .
C7 H7A 0.9900 .
C7 H7B 0.9900 .
C8 C9 1.532(2) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C10 C15 1.525(2) .
C10 C11 1.529(2) .
C10 H10 1.0000 .
C11 C12 1.531(2) .
C11 H11A 0.9900 .
C11 H11B 0.9900 .
C12 C13 1.523(3) .
C12 H12A 0.9900 .
C12 H12B 0.9900 .
C13 C14 1.526(3) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C14 C15 1.529(2) .
C14 H14A 0.9900 .
C14 H14B 0.9900 .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C16 H16 1.0000 .
