#------------------------------------------------------------------------------
#$Date: 2022-11-12 01:22:54 +0200 (Sat, 12 Nov 2022) $
#$Revision: 279237 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/79/1567969.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_1567969
loop_
_publ_author_name
'Salthouse, Rebecca J.'
'Pander, Piotr'
'Yufit, Dmitry S.'
'Dias, Fernando B.'
'Williams, J. A. Gareth'
_publ_section_title
;
 Near-infrared electroluminescence beyond 940 nm in Pt(NCN)X complexes:
 influencing aggregation with the ancillary ligand X
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D2SC05023D
_journal_year                    2022
_chemical_formula_moiety         'C18 H17 I N4 Pt'
_chemical_formula_sum            'C18 H17 I N4 Pt'
_chemical_formula_weight         611.34
_space_group_crystal_system      monoclinic
_space_group_IT_number           11
_space_group_name_Hall           '-P 2yb'
_space_group_name_H-M_alt        'P 1 21/m 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-09-13
_audit_creation_method
;
Olex2 1.3-beta
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-09-02 deposited with the CCDC.	2022-10-24 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 108.5190(10)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   10.8783(3)
_cell_length_b                   6.7723(2)
_cell_length_c                   12.3368(3)
_cell_measurement_reflns_used    9926
_cell_measurement_temperature    120.0
_cell_measurement_theta_max      31.479
_cell_measurement_theta_min      2.179
_cell_volume                     861.80(4)
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3-beta (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      120.0
_diffrn_detector                 'Bruker PHOTON III C14 MM CPAD'
_diffrn_detector_area_resol_mean 54.4
_diffrn_detector_type            'CPA sensor'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       '3-circle diffractometer'
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       'ω- and φ-scan'
_diffrn_radiation_monochromator  'focusing mirrors'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0413
_diffrn_reflns_av_unetI/netI     0.0252
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            20699
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.999
_diffrn_reflns_theta_min         1.974
_diffrn_source                   'microfocus sealed X-ray tube'
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_type              'Incoatec I\mS 3.0 microsource'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    9.939
_exptl_absorpt_correction_T_max  0.2140
_exptl_absorpt_correction_T_min  0.1486
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1030 before and 0.0487 after correction.
The Ratio of minimum to maximum transmission is 0.5523.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            'clear orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    2.356
_exptl_crystal_description       plank
_exptl_crystal_F_000             568
_exptl_crystal_size_max          0.09
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.005
_refine_diff_density_max         2.078
_refine_diff_density_min         -1.829
_refine_diff_density_rms         0.195
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     143
_refine_ls_number_reflns         2710
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.203
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0311
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0042P)²+7.9388P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0691
_refine_ls_wR_factor_ref         0.0699
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2559
_reflns_number_total             2710
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2sc05023d3.cif
_cod_data_source_block           6_21srv399
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_diffrn_radiation_probe' value 'X-ray' was changed to
'x-ray' 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 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               1567969
_shelx_shelxl_version_number     2017/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.952
_shelx_estimated_absorpt_t_min   0.468
_computing_bruker_data_scaling   'SADABS V2012/1 (Bruker AXS Inc.)'
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H) groups, All C(H,H,H) groups
2.a Riding coordinates:
 C12(H12A,H12B)
2.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C8(H8), C10(H10), C15(H15), C16(H16), C17(H17)
2.c Idealised Me refined as rotating group:
 C13(H13A,H13B,H13C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.31827(3) 0.250000 0.46201(2) 0.01605(7) Uani 1 2 d S T P . .
I1 I 0.12076(5) 0.250000 0.26532(4) 0.02913(13) Uani 1 2 d S T P . .
N1 N 0.2118(6) 0.250000 0.5703(6) 0.0219(12) Uani 1 2 d S T P . .
N2 N 0.2321(7) 0.250000 0.7668(6) 0.0295(15) Uani 1 2 d S T P . .
N3 N 0.4757(6) 0.250000 0.4065(5) 0.0173(11) Uani 1 2 d S T P . .
N4 N 0.7098(5) 0.250000 0.4731(5) 0.0161(11) Uani 1 2 d S T P . .
C1 C 0.0808(8) 0.250000 0.5459(8) 0.0291(17) Uani 1 2 d S T P . .
H1 H 0.028249 0.250000 0.467913 0.035 Uiso 1 2 calc R U P . .
C2 C 0.0200(8) 0.250000 0.6292(8) 0.038(2) Uani 1 2 d S T P . .
H2 H -0.071659 0.250000 0.611128 0.045 Uiso 1 2 calc R U P . .
C3 C 0.1031(8) 0.250000 0.7406(8) 0.0338(19) Uani 1 2 d S T P . .
H3 H 0.066772 0.250000 0.801206 0.041 Uiso 1 2 calc R U P . .
C4 C 0.2822(6) 0.250000 0.6833(6) 0.0197(13) Uani 1 2 d S T P . .
C5 C 0.4218(6) 0.250000 0.7058(6) 0.0170(12) Uani 1 2 d S T P . .
C6 C 0.4537(6) 0.250000 0.6049(6) 0.0171(12) Uani 1 2 d S T P . .
C7 C 0.5825(7) 0.250000 0.6070(6) 0.0174(13) Uani 1 2 d S T P . .
C8 C 0.6817(6) 0.250000 0.7132(6) 0.0157(12) Uani 1 2 d S T P . .
H8 H 0.769939 0.250000 0.715938 0.019 Uiso 1 2 calc R U P . .
C9 C 0.6495(7) 0.250000 0.8166(5) 0.0159(12) Uani 1 2 d S T P . .
C10 C 0.5194(7) 0.250000 0.8102(6) 0.0232(14) Uani 1 2 d S T P . .
H10 H 0.497100 0.250000 0.878699 0.028 Uiso 1 2 calc R U P . .
C11 C 0.7548(7) 0.250000 0.9337(6) 0.0213(14) Uani 1 2 d S T P . .
C12 C 0.8940(7) 0.250000 0.9266(6) 0.0252(15) Uani 1 2 d S T P . .
H12A H 0.906937 0.131850 0.885709 0.038 Uiso 1 1 d R U . . .
H12B H 0.956387 0.250000 1.004009 0.038 Uiso 1 2 d R U P . .
C13 C 0.7401(6) 0.4357(10) 1.0002(5) 0.0344(13) Uani 1 1 d . . . . .
H13A H 0.753943 0.553512 0.959498 0.052 Uiso 1 1 calc R U . . .
H13B H 0.804200 0.432513 1.076771 0.052 Uiso 1 1 calc R U . . .
H13C H 0.652648 0.439392 1.006823 0.052 Uiso 1 1 calc R U . . .
C14 C 0.5950(6) 0.250000 0.4898(6) 0.0143(12) Uani 1 2 d S T P . .
C15 C 0.7070(8) 0.250000 0.3642(7) 0.0235(14) Uani 1 2 d S T P . .
H15 H 0.786812 0.250000 0.348176 0.028 Uiso 1 2 calc R U P . .
C16 C 0.5922(8) 0.250000 0.2732(6) 0.0249(15) Uani 1 2 d S T P . .
H16 H 0.592482 0.250000 0.196291 0.030 Uiso 1 2 calc R U P . .
C17 C 0.4770(7) 0.250000 0.2991(6) 0.0224(14) Uani 1 2 d S T P . .
H17 H 0.396971 0.250000 0.238561 0.027 Uiso 1 2 calc R U 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'
I I -0.4742 1.8119 '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'
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
N1 Pt1 I1 97.76(18) . . ?
N1 Pt1 N3 159.9(2) . . ?
N3 Pt1 I1 102.32(16) . . ?
C6 Pt1 I1 177.7(2) . . ?
C6 Pt1 N1 80.0(3) . . ?
C6 Pt1 N3 79.9(3) . . ?
C1 N1 Pt1 129.2(6) . . ?
C1 N1 C4 115.8(7) . . ?
C4 N1 Pt1 115.0(5) . . ?
C4 N2 C3 118.5(7) . . ?
C14 N3 Pt1 116.4(4) . . ?
C17 N3 Pt1 127.7(5) . . ?
C17 N3 C14 115.9(6) . . ?
C14 N4 C15 115.7(6) . . ?
N1 C1 H1 118.4 . . ?
N1 C1 C2 123.3(8) . . ?
C2 C1 H1 118.4 . . ?
C1 C2 H2 122.6 . . ?
C3 C2 C1 114.9(7) . . ?
C3 C2 H2 122.6 . . ?
N2 C3 C2 123.0(8) . . ?
N2 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
N1 C4 C5 114.1(6) . . ?
N2 C4 N1 124.5(6) . . ?
N2 C4 C5 121.4(7) . . ?
C6 C5 C4 111.8(6) . . ?
C10 C5 C4 128.5(7) . . ?
C10 C5 C6 119.7(6) . . ?
C5 C6 Pt1 119.2(5) . . ?
C7 C6 Pt1 119.7(5) . . ?
C7 C6 C5 121.1(6) . . ?
C6 C7 C8 119.1(6) . . ?
C6 C7 C14 112.5(6) . . ?
C8 C7 C14 128.4(6) . . ?
C7 C8 H8 120.0 . . ?
C7 C8 C9 119.9(6) . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C11 121.5(6) . . ?
C10 C9 C8 118.9(6) . . ?
C10 C9 C11 119.7(6) . . ?
C5 C10 C9 121.2(7) . . ?
C5 C10 H10 119.4 . . ?
C9 C10 H10 119.4 . . ?
C9 C11 C12 113.5(6) . . ?
C9 C11 C13 109.3(4) . 4_565 ?
C9 C11 C13 109.3(4) . . ?
C13 C11 C12 107.5(4) . . ?
C13 C11 C12 107.5(4) 4_565 . ?
C13 C11 C13 109.8(7) . 4_565 ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12A 109.47(19) . 4_565 ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12A 109.5 . 4_565 ?
H12A C12 H12B 109.5 . . ?
H12B C12 H12A 109.5 . 4_565 ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
N3 C14 C7 111.5(5) . . ?
N4 C14 N3 126.5(6) . . ?
N4 C14 C7 121.9(6) . . ?
N4 C15 H15 118.6 . . ?
N4 C15 C16 122.8(7) . . ?
C16 C15 H15 118.6 . . ?
C15 C16 H16 121.3 . . ?
C17 C16 C15 117.4(7) . . ?
C17 C16 H16 121.3 . . ?
N3 C17 C16 121.7(7) . . ?
N3 C17 H17 119.1 . . ?
C16 C17 H17 119.1 . . ?
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 I1 2.6819(5) . ?
Pt1 N1 2.027(6) . ?
Pt1 N3 2.036(6) . ?
Pt1 C6 1.905(7) . ?
N1 C1 1.360(9) . ?
N1 C4 1.361(10) . ?
N2 C3 1.335(10) . ?
N2 C4 1.310(10) . ?
N3 C14 1.376(9) . ?
N3 C17 1.329(9) . ?
N4 C14 1.328(8) . ?
N4 C15 1.334(9) . ?
C1 H1 0.9500 . ?
C1 C2 1.387(12) . ?
C2 H2 0.9500 . ?
C2 C3 1.385(13) . ?
C3 H3 0.9500 . ?
C4 C5 1.455(9) . ?
C5 C6 1.394(10) . ?
C5 C10 1.385(10) . ?
C6 C7 1.392(9) . ?
C7 C8 1.408(9) . ?
C7 C14 1.496(9) . ?
C8 H8 0.9500 . ?
C8 C9 1.426(9) . ?
C9 C10 1.393(10) . ?
C9 C11 1.532(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.545(10) . ?
C11 C13 1.537(7) 4_565 ?
C11 C13 1.537(7) . ?
C12 H12A 0.9800 . ?
C12 H12A 0.9799 4_565 ?
C12 H12B 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C15 H15 0.9500 . ?
C15 C16 1.389(11) . ?
C16 H16 0.9500 . ?
C16 C17 1.389(11) . ?
C17 H17 0.9500 . ?
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
C6 C5 C4 N1 0.000(3) . . . . ?
C6 C5 C4 N2 180.000(2) . . . . ?
C6 C7 C14 N3 0.000(2) . . . . ?
C6 C7 C14 N4 180.000(2) . . . . ?
C8 C7 C14 N3 180.000(2) . . . . ?
C8 C7 C14 N4 0.000(3) . . . . ?
C8 C9 C11 C12 0.000(3) . . . . ?
C8 C9 C11 C13 -119.9(4) . . . 4_565 ?
C8 C9 C11 C13 119.9(4) . . . . ?
C10 C5 C4 N1 180.000(3) . . . . ?
C10 C5 C4 N2 0.000(4) . . . . ?
C10 C9 C11 C12 180.000(3) . . . . ?
C10 C9 C11 C13 60.1(4) . . . 4_565 ?
C10 C9 C11 C13 -60.1(4) . . . . ?
