#------------------------------------------------------------------------------
#$Date: 2021-03-05 04:18:43 +0200 (Fri, 05 Mar 2021) $
#$Revision: 262689 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/03/7060350.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_7060350
loop_
_publ_author_name
'Katkova, Svetlana A.'
'Luzyanin, Konstantin V.'
'Novikov, Alexander S.'
'Kinzhalov, Mikhail A.'
_publ_section_title
;
 Modulation of luminescence properties for
 [cyclometalated]-PtII(isocyanide) complexes upon co-crystallisation with
 halosubstituted perfluorinated arenes
;
_journal_issue                   6
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              2948
_journal_page_last               2952
_journal_paper_doi               10.1039/D0NJ05457G
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C18 H13 Cl N2 Pt'
_chemical_formula_sum            'C18 H13 Cl N2 Pt'
_chemical_formula_weight         487.84
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2020-12-15
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-12-18 deposited with the CCDC.	2021-01-22 downloaded from the CCDC.
;
_cell_angle_alpha                113.843(5)
_cell_angle_beta                 96.348(4)
_cell_angle_gamma                106.099(4)
_cell_formula_units_Z            2
_cell_length_a                   8.2027(4)
_cell_length_b                   10.2109(5)
_cell_length_c                   10.6109(5)
_cell_measurement_reflns_used    4681
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      31.9660
_cell_measurement_theta_min      3.0100
_cell_volume                     755.53(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.35a (Rigaku OD, 2017)'
_computing_data_collection       'CrysAlisPro 1.171.39.35a (Rigaku OD, 2017)'
_computing_data_reduction        'CrysAlisPro 1.171.39.35a (Rigaku OD, 2017)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2096
_diffrn_detector_type            Eos
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.890
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -46.00 -21.00   1.00    6.47    --  -25.43 -83.00 153.00   25
  2  ω    -81.00 -42.00   1.00    6.47    --  -25.43-178.00 120.00   39
  3  ω    -94.00 -10.00   1.00    6.47    --  -25.43 -38.00   0.00   84
  4  ω    -91.00 -61.00   1.00    6.47    --  -25.43-178.00-150.00   30
  5  ω     16.00  66.00   1.00    6.47    --   26.37 -99.00  30.00   50
  6  ω      6.00  68.00   1.00    6.47    --   26.37 -99.00 150.00   62
  7  ω     -6.00  43.00   1.00    6.47    --   26.37  83.00 -86.00   49
  8  ω    -39.00  99.00   1.00    6.47    --   26.37   0.00  30.00  138
  9  ω    -23.00   7.00   1.00    6.47    --  -25.43 -83.00 153.00   30
 10  ω   -101.00 -60.00   1.00    6.47    --  -25.43-178.00 150.00   41
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Eos'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0679352000
_diffrn_orient_matrix_UB_12      -0.0394705000
_diffrn_orient_matrix_UB_13      0.0215210000
_diffrn_orient_matrix_UB_21      -0.0451579000
_diffrn_orient_matrix_UB_22      0.0500073000
_diffrn_orient_matrix_UB_23      -0.0000722000
_diffrn_orient_matrix_UB_31      -0.0447340000
_diffrn_orient_matrix_UB_32      -0.0503648000
_diffrn_orient_matrix_UB_33      -0.0724185000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0353
_diffrn_reflns_av_unetI/netI     0.0460
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.890
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            10149
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.890
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         32.272
_diffrn_reflns_theta_min         2.672
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    9.459
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21334
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.35a (Rigaku Oxford Diffraction, 2017)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.144
_exptl_crystal_description       prism
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.18
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.915
_refine_diff_density_min         -3.236
_refine_diff_density_rms         0.178
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.998
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     199
_refine_ls_number_reflns         4774
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.998
_refine_ls_R_factor_all          0.0389
_refine_ls_R_factor_gt           0.0290
_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)+(0.0351P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0629
_refine_ls_wR_factor_ref         0.0651
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3912
_reflns_number_total             4774
_reflns_threshold_expression     'I > 2σ(I)'
_twin_special_details
;
Component 2 rotated by 53.0736° 
 around [-0.19 -0.82 -0.54] (reciprocal) or [-0.46 -0.70 -0.54] (direct)
;
_cod_data_source_file            d0nj05457g2.cif
_cod_data_source_block           11973-13643_i-9_smallcell_twin1_hklf4
_cod_depositor_comments
'Adding full bibliography for 7060349--7060354.cif.'
_cod_original_cell_volume        755.52(7)
_cod_database_code               7060350
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         'C18 Cl N2 Pt'
_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   0.397
_shelx_estimated_absorpt_t_min   0.281
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
2.a Aromatic/amide H refined with riding coordinates:
 C11(H11), C17(H17), C10(H10), C14(H14), C8(H8), C16(H16), C9(H9), C3(H3),
 C15(H15), C7(H7), C4(H4), C5(H5), C6(H6)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 4.758
_oxdiff_exptl_absorpt_empirical_full_min 0.560
_oxdiff_twin_integration_method  simultaneous
_oxdiff_twin_items               2
loop_
_space_group_symop_operation_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_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 0.47015(2) 0.74866(2) 0.23984(2) 0.02262(5) Uani 1 1 d . . . . .
Cl1 Cl 0.28299(16) 0.8485(2) 0.14718(13) 0.0615(5) Uani 1 1 d . . . . .
N2 N 0.5955(4) 0.7068(4) 0.0772(3) 0.0247(7) Uani 1 1 d . . . . .
N1 N 0.3087(5) 0.8185(4) 0.4939(3) 0.0260(8) Uani 1 1 d . . . . .
C1 C 0.3707(5) 0.7892(4) 0.3974(4) 0.0236(8) Uani 1 1 d . . . . .
C13 C 0.7436(5) 0.6213(4) 0.2144(4) 0.0251(9) Uani 1 1 d . . . . .
C11 C 0.8302(6) 0.6336(4) -0.0038(4) 0.0276(9) Uani 1 1 d . . . . .
H11 H 0.923447 0.598036 0.007861 0.033 Uiso 1 1 calc R . . . .
C18 C 0.6283(5) 0.6603(4) 0.3024(4) 0.0229(8) Uani 1 1 d . . . . .
C12 C 0.7263(5) 0.6538(4) 0.0930(4) 0.0231(8) Uani 1 1 d . . . . .
C2 C 0.2200(6) 0.8629(4) 0.6004(4) 0.0304(10) Uani 1 1 d . . . . .
C17 C 0.6358(5) 0.6223(4) 0.4169(4) 0.0265(9) Uani 1 1 d . . . . .
H17 H 0.562335 0.647274 0.479191 0.032 Uiso 1 1 calc R . . . .
C10 C 0.7969(6) 0.6658(4) -0.1173(4) 0.0280(10) Uani 1 1 d . . . . .
H10 H 0.867380 0.652880 -0.183517 0.034 Uiso 1 1 calc R . . . .
C14 C 0.8568(6) 0.5506(4) 0.2402(5) 0.0314(10) Uani 1 1 d . . . . .
H14 H 0.933896 0.527768 0.180812 0.038 Uiso 1 1 calc R . . . .
C8 C 0.5630(5) 0.7373(5) -0.0328(4) 0.0334(11) Uani 1 1 d . . . . .
H8 H 0.470306 0.774188 -0.042277 0.040 Uiso 1 1 calc R . . . .
C16 C 0.7472(6) 0.5499(4) 0.4406(4) 0.0289(9) Uani 1 1 d . . . . .
H16 H 0.748182 0.524924 0.517654 0.035 Uiso 1 1 calc R . . . .
C9 C 0.6608(5) 0.7164(5) -0.1327(4) 0.0308(10) Uani 1 1 d . . . . .
H9 H 0.634251 0.736737 -0.210882 0.037 Uiso 1 1 calc R . . . .
C3 C 0.0746(6) 0.8944(6) 0.5717(5) 0.0457(15) Uani 1 1 d . . . . .
H3 H 0.032727 0.884719 0.480034 0.055 Uiso 1 1 calc R . . . .
C15 C 0.8578(7) 0.5135(5) 0.3516(5) 0.0350(11) Uani 1 1 d . . . . .
H15 H 0.933606 0.463361 0.367672 0.042 Uiso 1 1 calc R . . . .
C7 C 0.2815(9) 0.8697(5) 0.7309(5) 0.0455(14) Uani 1 1 d . . . . .
H7 H 0.381971 0.844723 0.748917 0.055 Uiso 1 1 calc R . . . .
C4 C -0.0130(7) 0.9412(6) 0.6771(6) 0.062(2) Uani 1 1 d . . . . .
H4 H -0.113708 0.965885 0.658826 0.074 Uiso 1 1 calc R . . . .
C5 C 0.0466(9) 0.9513(5) 0.8063(6) 0.064(2) Uani 1 1 d . . . . .
H5 H -0.012379 0.984513 0.878760 0.076 Uiso 1 1 calc R . . . .
C6 C 0.1906(10) 0.9144(5) 0.8344(6) 0.061(2) Uani 1 1 d . . . . .
H6 H 0.228253 0.919500 0.924778 0.073 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'
Cl Cl 0.1484 0.1585 '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
N2 Pt1 Cl1 95.00(11) . . ?
C1 Pt1 Cl1 88.62(13) . . ?
C1 Pt1 N2 175.82(15) . . ?
C1 Pt1 C18 95.50(17) . . ?
C18 Pt1 Cl1 175.77(10) . . ?
C18 Pt1 N2 80.91(15) . . ?
C12 N2 Pt1 114.7(3) . . ?
C8 N2 Pt1 124.9(3) . . ?
C8 N2 C12 120.3(3) . . ?
C1 N1 C2 171.4(5) . . ?
N1 C1 Pt1 177.7(4) . . ?
C18 C13 C12 114.8(4) . . ?
C14 C13 C18 121.7(4) . . ?
C14 C13 C12 123.4(3) . . ?
C10 C11 C12 119.8(4) . . ?
C13 C18 Pt1 114.8(3) . . ?
C17 C18 Pt1 129.1(3) . . ?
C17 C18 C13 116.0(4) . . ?
N2 C12 C13 114.5(3) . . ?
N2 C12 C11 119.9(4) . . ?
C11 C12 C13 125.6(4) . . ?
C3 C2 N1 119.0(4) . . ?
C3 C2 C7 122.0(4) . . ?
C7 C2 N1 119.0(5) . . ?
C16 C17 C18 121.9(4) . . ?
C9 C10 C11 119.2(4) . . ?
C15 C14 C13 120.3(4) . . ?
N2 C8 C9 121.8(4) . . ?
C17 C16 C15 120.2(4) . . ?
C10 C9 C8 119.0(4) . . ?
C2 C3 C4 119.6(5) . . ?
C14 C15 C16 119.8(4) . . ?
C2 C7 C6 117.6(6) . . ?
C5 C4 C3 119.4(6) . . ?
C4 C5 C6 121.3(4) . . ?
C5 C6 C7 120.1(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 Cl1 2.3893(14) . ?
Pt1 N2 2.063(3) . ?
Pt1 C1 1.886(4) . ?
Pt1 C18 1.970(4) . ?
N2 C12 1.352(6) . ?
N2 C8 1.342(6) . ?
N1 C1 1.162(5) . ?
N1 C2 1.400(5) . ?
C13 C18 1.424(5) . ?
C13 C12 1.457(6) . ?
C13 C14 1.390(7) . ?
C11 C12 1.394(5) . ?
C11 C10 1.389(6) . ?
C18 C17 1.416(6) . ?
C2 C3 1.353(7) . ?
C2 C7 1.387(7) . ?
C17 C16 1.385(6) . ?
C10 C9 1.374(7) . ?
C14 C15 1.379(6) . ?
C8 C9 1.384(5) . ?
C16 C15 1.395(5) . ?
C3 C4 1.390(5) . ?
C7 C6 1.391(6) . ?
C4 C5 1.356(9) . ?
C5 C6 1.373(10) . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
_oxdiff_twin_reflns_isolated
_oxdiff_twin_reflns_overlapped
_twin_individual_twin_lattice_type
_twin_individual_twin_matrix_11
_twin_individual_twin_matrix_12
_twin_individual_twin_matrix_13
_twin_individual_twin_matrix_21
_twin_individual_twin_matrix_22
_twin_individual_twin_matrix_23
_twin_individual_twin_matrix_31
_twin_individual_twin_matrix_32
_twin_individual_twin_matrix_33
1 0.9342 9194 960 ref 1.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000
1.0000
2 0.0658 9250 960 nmt 0.6725 0.3436 -0.4015 -0.5366 0.8087 0.4763 0.9671
-0.0390 0.7162
