#------------------------------------------------------------------------------
#$Date: 2024-07-05 19:04:31 +0300 (Fri, 05 Jul 2024) $
#$Revision: 293022 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/60/7716047.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_7716047
loop_
_publ_author_name
'Benin, Alice'
'Kollar, Joshua Immanuel'
'Riesebeck, Tim'
'Wurl, Felix'
'Graiff, Claudia'
'Strassner, Thomas'
'Tubaro, Cristina'
_publ_section_title
;
 Synthesis and characterization of Pt(II) and Au(I) complexes with
 N-oxy-heterocyclic carbene ligands (NOHCs).
;
_journal_issue                   22
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              9323
_journal_page_last               9329
_journal_paper_doi               10.1039/d4dt00996g
_journal_volume                  53
_journal_year                    2024
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C17 H20 N2 O3 Pt'
_chemical_formula_sum            'C17 H20 N2 O3 Pt'
_chemical_formula_weight         495.43
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     other
_audit_update_record
;
2023-07-06 deposited with the CCDC.	2024-04-26 downloaded from the CCDC.
;
_cell_angle_alpha                79.217(4)
_cell_angle_beta                 84.616(4)
_cell_angle_gamma                74.004(4)
_cell_formula_units_Z            2
_cell_length_a                   7.4545(9)
_cell_length_b                   10.2906(12)
_cell_length_c                   11.2348(13)
_cell_measurement_reflns_used    362
_cell_measurement_temperature    150
_cell_measurement_theta_max      31.96
_cell_measurement_theta_min      1.91
_cell_volume                     813.02(17)
_computing_cell_refinement       'APEX3 v2017.3-0 (Bruker AXS)'
_computing_data_collection       'Bruker Instrument Service vV6.2.6'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 833)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXT 2018/3 (Sheldrick, 2018))'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean 7.3910
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'omega- und  phi-scans'
_diffrn_radiation_monochromator  'Multilayer optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'sealed x-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0435
_diffrn_reflns_av_unetI/netI     0.0240
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            38885
_diffrn_reflns_reduction_process
;
;
_diffrn_reflns_theta_full        25.24
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         2.55
_exptl_absorpt_coefficient_mu    8.645
_exptl_absorpt_correction_T_max  0.288
_exptl_absorpt_correction_T_min  0.225
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    2.024
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       fragment
_exptl_crystal_F_000             476
_exptl_crystal_size_max          0.246
_exptl_crystal_size_mid          0.224
_exptl_crystal_size_min          0.192
_refine_diff_density_max         2.750
_refine_diff_density_min         -2.074
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.206
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     213
_refine_ls_number_reflns         4064
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.206
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0274
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'W=1/[Σ²(FO²)+(0.0099P)²+4.5651P] WHERE P=(FO²+2FC²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0648
_refine_ls_wR_factor_ref         0.0651
_reflns_number_gt                3994
_reflns_number_total             4064
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            d4dt00996g2.cif
_cod_data_source_block           complex_5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/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 8170 2020-07-09 18:12:32Z antanas 

 Adding full bibliography for 7716047--7716049.cif.
;
_cod_database_code               7716047
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x,-y,-z
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_thermal_displace_type
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt01 Pt Uani 0.79129(2) 0.52134(2) 0.71773(2) 1.000 0.0197(1) d . . .
O1 O Uani 0.5153(6) 0.8684(4) 0.6436(4) 1.000 0.0419(12) d . . .
O2 O Uani 0.9035(5) 0.6747(3) 0.6182(3) 1.000 0.0254(9) d . . .
O3 O Uani 1.0389(4) 0.3771(3) 0.6963(3) 1.000 0.0256(9) d . . .
N1 N Uani 0.4224(5) 0.5781(4) 0.8239(3) 1.000 0.0210(10) d . . .
N2 N Uani 0.4547(5) 0.7707(4) 0.7270(4) 1.000 0.0258(11) d . . .
C1 C Uani 0.6283(10) 0.9302(7) 0.7009(7) 1.000 0.052(2) d . . .
C2 C Uani 0.1488(8) 0.9397(6) 0.7694(6) 1.000 0.0389(17) d . . .
C3 C Uani 0.0867(7) 0.6460(6) 0.9139(5) 1.000 0.0316(16) d . . .
C4 C Uani 0.5460(6) 0.6383(4) 0.7519(4) 1.000 0.0222(11) d . . .
C5 C Uani 0.2742(6) 0.7972(5) 0.7814(5) 1.000 0.0284(12) d . . .
C6 C Uani 0.2525(6) 0.6764(5) 0.8418(4) 1.000 0.0252(11) d . . .
C7 C Uani 0.4883(6) 0.4353(5) 0.8600(4) 1.000 0.0220(12) d . . .
C8 C Uani 0.6740(6) 0.3828(5) 0.8165(4) 1.000 0.0232(11) d . . .
C9 C Uani 0.7532(7) 0.2431(5) 0.8469(5) 1.000 0.0288(12) d . . .
C10 C Uani 0.6534(8) 0.1586(5) 0.9177(5) 1.000 0.0338(16) d . . .
C11 C Uani 0.4724(8) 0.2117(6) 0.9596(5) 1.000 0.0359(17) d . . .
C12 C Uani 0.3868(7) 0.3513(5) 0.9316(5) 1.000 0.0300(12) d . . .
C13 C Uani 1.1186(7) 0.7805(5) 0.4997(5) 1.000 0.0315(14) d . . .
C14 C Uani 1.0700(6) 0.6555(5) 0.5734(4) 1.000 0.0237(12) d . . .
C15 C Uani 1.2071(6) 0.5303(5) 0.5837(4) 1.000 0.0255(11) d . . .
C16 C Uani 1.1861(6) 0.4022(5) 0.6398(4) 1.000 0.0237(11) d . . .
C17 C Uani 1.3481(7) 0.2776(5) 0.6331(5) 1.000 0.0314(14) d . . .
H1A H Uiso 0.67558 0.99570 0.64002 1.000 0.0780 c RU . .
H1B H Uiso 0.73359 0.85868 0.73808 1.000 0.0780 c RU . .
H1C H Uiso 0.55241 0.97811 0.76357 1.000 0.0780 c RU . .
H2A H Uiso 0.18480 0.98911 0.82589 1.000 0.0590 c RU . .
H2B H Uiso 0.01912 0.93581 0.78838 1.000 0.0590 c RU . .
H2C H Uiso 0.16014 0.98768 0.68621 1.000 0.0590 c RU . .
H3A H Uiso -0.01102 0.73165 0.91665 1.000 0.0480 c RU . .
H3B H Uiso 0.12238 0.60210 0.99655 1.000 0.0480 c RU . .
H3C H Uiso 0.03962 0.58433 0.87596 1.000 0.0480 c RU . .
H9 H Uiso 0.87744 0.20463 0.81898 1.000 0.0340 c RU . .
H10 H Uiso 0.71027 0.06305 0.93759 1.000 0.0410 c RU . .
H11 H Uiso 0.40606 0.15242 1.00784 1.000 0.0430 c RU . .
H12 H Uiso 0.26272 0.38858 0.96041 1.000 0.0360 c RU . .
H13A H Uiso 1.11254 0.77920 0.41321 1.000 0.0470 c RU . .
H13B H Uiso 1.24530 0.78008 0.51687 1.000 0.0470 c RU . .
H13C H Uiso 1.02972 0.86333 0.52122 1.000 0.0470 c RU . .
H15 H Uiso 1.32748 0.53290 0.54880 1.000 0.0310 c RU . .
H17A H Uiso 1.34231 0.24102 0.55949 1.000 0.0470 c RU . .
H17B H Uiso 1.34179 0.20754 0.70447 1.000 0.0470 c RU . .
H17C H Uiso 1.46567 0.30341 0.63104 1.000 0.0470 c RU . .
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Pt01 O3 90.56(13) . . . yes
O2 Pt01 C4 97.02(16) . . . yes
O2 Pt01 C8 176.92(17) . . . yes
O3 Pt01 C4 172.39(15) . . . yes
O3 Pt01 C8 92.31(17) . . . yes
C4 Pt01 C8 80.10(19) . . . yes
N2 O1 C1 110.3(5) . . . yes
Pt01 O2 C14 124.7(3) . . . yes
Pt01 O3 C16 125.0(3) . . . yes
C4 N1 C6 110.6(4) . . . yes
C4 N1 C7 114.8(4) . . . yes
C6 N1 C7 134.6(4) . . . yes
O1 N2 C4 125.2(4) . . . yes
O1 N2 C5 122.3(4) . . . yes
C4 N2 C5 111.9(4) . . . yes
Pt01 C4 N1 117.4(3) . . . yes
Pt01 C4 N2 138.0(4) . . . yes
N1 C4 N2 104.7(4) . . . yes
N2 C5 C2 121.2(5) . . . yes
N2 C5 C6 106.7(4) . . . yes
C2 C5 C6 132.1(5) . . . no
N1 C6 C3 124.8(4) . . . yes
N1 C6 C5 106.2(4) . . . yes
C3 C6 C5 129.0(5) . . . no
N1 C7 C8 112.6(4) . . . yes
N1 C7 C12 125.3(4) . . . yes
C8 C7 C12 122.2(5) . . . no
Pt01 C8 C7 115.1(4) . . . yes
Pt01 C8 C9 127.4(4) . . . yes
C7 C8 C9 117.5(4) . . . no
C8 C9 C10 120.9(5) . . . no
C9 C10 C11 120.9(5) . . . no
C10 C11 C12 120.4(5) . . . no
C7 C12 C11 118.2(5) . . . no
O2 C14 C13 115.6(4) . . . yes
O2 C14 C15 126.2(4) . . . yes
C13 C14 C15 118.2(4) . . . no
C14 C15 C16 127.0(4) . . . no
O3 C16 C15 126.5(4) . . . yes
O3 C16 C17 114.8(4) . . . yes
C15 C16 C17 118.7(4) . . . no
O1 C1 H1A 109.00 . . . no
O1 C1 H1B 109.00 . . . no
O1 C1 H1C 109.00 . . . no
H1A C1 H1B 110.00 . . . no
H1A C1 H1C 110.00 . . . no
H1B C1 H1C 109.00 . . . no
C5 C2 H2A 109.00 . . . no
C5 C2 H2B 109.00 . . . no
C5 C2 H2C 110.00 . . . no
H2A C2 H2B 109.00 . . . no
H2A C2 H2C 109.00 . . . no
H2B C2 H2C 109.00 . . . no
C6 C3 H3A 109.00 . . . no
C6 C3 H3B 109.00 . . . no
C6 C3 H3C 109.00 . . . no
H3A C3 H3B 109.00 . . . no
H3A C3 H3C 110.00 . . . no
H3B C3 H3C 110.00 . . . no
C8 C9 H9 120.00 . . . no
C10 C9 H9 120.00 . . . no
C9 C10 H10 120.00 . . . no
C11 C10 H10 120.00 . . . no
C10 C11 H11 120.00 . . . no
C12 C11 H11 120.00 . . . no
C7 C12 H12 121.00 . . . no
C11 C12 H12 121.00 . . . no
C14 C13 H13A 109.00 . . . no
C14 C13 H13B 109.00 . . . no
C14 C13 H13C 109.00 . . . no
H13A C13 H13B 109.00 . . . no
H13A C13 H13C 110.00 . . . no
H13B C13 H13C 109.00 . . . no
C14 C15 H15 117.00 . . . no
C16 C15 H15 117.00 . . . no
C16 C17 H17A 109.00 . . . no
C16 C17 H17B 109.00 . . . no
C16 C17 H17C 109.00 . . . no
H17A C17 H17B 110.00 . . . no
H17A C17 H17C 109.00 . . . no
H17B C17 H17C 109.00 . . . no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt01 O2 2.081(3) . . yes
Pt01 O3 2.052(3) . . yes
Pt01 C4 1.941(4) . . yes
Pt01 C8 1.985(5) . . yes
O1 N2 1.383(6) . . yes
O1 C1 1.442(9) . . yes
O2 C14 1.272(6) . . yes
O3 C16 1.280(6) . . yes
N1 C4 1.369(6) . . yes
N1 C6 1.411(6) . . yes
N1 C7 1.408(6) . . yes
N2 C4 1.334(6) . . yes
N2 C5 1.402(6) . . yes
C2 C5 1.496(8) . . no
C3 C6 1.487(7) . . no
C5 C6 1.344(7) . . no
C7 C8 1.417(7) . . no
C7 C12 1.397(7) . . no
C8 C9 1.385(7) . . no
C9 C10 1.389(8) . . no
C10 C11 1.383(8) . . no
C11 C12 1.390(8) . . no
C13 C14 1.508(7) . . no
C14 C15 1.400(7) . . no
C15 C16 1.394(7) . . no
C16 C17 1.508(7) . . no
C1 H1A 0.9800 . . no
C1 H1B 0.9800 . . no
C1 H1C 0.9800 . . no
C2 H2A 0.9800 . . no
C2 H2B 0.9800 . . no
C2 H2C 0.9800 . . no
C3 H3A 0.9800 . . no
C3 H3B 0.9800 . . no
C3 H3C 0.9800 . . no
C9 H9 0.9500 . . no
C10 H10 0.9500 . . no
C11 H11 0.9500 . . no
C12 H12 0.9500 . . no
C13 H13A 0.9800 . . no
C13 H13B 0.9800 . . no
C13 H13C 0.9800 . . no
C15 H15 0.9500 . . no
C17 H17A 0.9800 . . no
C17 H17B 0.9800 . . no
C17 H17C 0.9800 . . no
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
C1 H1B O2 0.9800 2.5100 3.093(8) 118.00 . yes
C9 H9 O3 0.9500 2.5400 3.061(6) 115.00 . yes
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Pt01 O2 C14 -0.9(4) . . . . no
C4 Pt01 O2 C14 178.4(4) . . . . no
O2 Pt01 O3 C16 1.0(4) . . . . no
C8 Pt01 O3 C16 -177.9(4) . . . . no
O2 Pt01 C4 N1 -176.9(3) . . . . no
O2 Pt01 C4 N2 1.0(5) . . . . no
C8 Pt01 C4 N1 2.1(3) . . . . no
C8 Pt01 C4 N2 180.0(5) . . . . no
O3 Pt01 C8 C7 178.4(3) . . . . no
O3 Pt01 C8 C9 -1.5(5) . . . . no
C4 Pt01 C8 C7 -1.1(3) . . . . no
C4 Pt01 C8 C9 179.1(5) . . . . no
C1 O1 N2 C4 -89.7(6) . . . . no
C1 O1 N2 C5 100.5(6) . . . . no
Pt01 O2 C14 C13 177.3(3) . . . . no
Pt01 O2 C14 C15 -0.8(7) . . . . no
Pt01 O3 C16 C15 0.6(7) . . . . no
Pt01 O3 C16 C17 -178.0(3) . . . . no
C6 N1 C4 Pt01 179.1(3) . . . . no
C6 N1 C4 N2 0.5(5) . . . . no
C7 N1 C4 Pt01 -2.7(5) . . . . no
C7 N1 C4 N2 178.8(4) . . . . no
C4 N1 C6 C3 179.1(4) . . . . no
C4 N1 C6 C5 -0.7(5) . . . . no
C7 N1 C6 C3 1.3(8) . . . . no
C7 N1 C6 C5 -178.5(5) . . . . no
C4 N1 C7 C8 1.7(5) . . . . no
C4 N1 C7 C12 -178.9(5) . . . . no
C6 N1 C7 C8 179.4(4) . . . . no
C6 N1 C7 C12 -1.1(8) . . . . no
O1 N2 C4 Pt01 11.1(8) . . . . no
O1 N2 C4 N1 -170.8(4) . . . . no
C5 N2 C4 Pt01 -178.2(4) . . . . no
C5 N2 C4 N1 -0.1(5) . . . . no
O1 N2 C5 C2 -11.2(7) . . . . no
O1 N2 C5 C6 170.7(4) . . . . no
C4 N2 C5 C2 177.8(5) . . . . no
C4 N2 C5 C6 -0.3(6) . . . . no
N2 C5 C6 N1 0.6(5) . . . . no
N2 C5 C6 C3 -179.2(5) . . . . no
C2 C5 C6 N1 -177.2(6) . . . . no
C2 C5 C6 C3 3.0(10) . . . . no
N1 C7 C8 Pt01 0.0(5) . . . . no
N1 C7 C8 C9 179.9(4) . . . . no
C12 C7 C8 Pt01 -179.5(4) . . . . no
C12 C7 C8 C9 0.4(7) . . . . no
N1 C7 C12 C11 -179.9(5) . . . . no
C8 C7 C12 C11 -0.4(8) . . . . no
Pt01 C8 C9 C10 179.7(4) . . . . no
C7 C8 C9 C10 -0.2(7) . . . . no
C8 C9 C10 C11 0.0(8) . . . . no
C9 C10 C11 C12 -0.1(9) . . . . no
C10 C11 C12 C7 0.3(8) . . . . no
O2 C14 C15 C16 3.1(8) . . . . no
C13 C14 C15 C16 -175.0(5) . . . . no
C14 C15 C16 O3 -3.0(8) . . . . no
C14 C15 C16 C17 175.6(5) . . . . no
