#------------------------------------------------------------------------------
#$Date: 2023-05-05 05:28:06 +0300 (Fri, 05 May 2023) $
#$Revision: 283325 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/21/7712104.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_7712104
loop_
_publ_author_name
'Hruzd, Mariia'
'Kahlal, Samia'
'le Poul, Nicolas'
'Wojcik, Laurianne'
'Cordier, Marie'
'Saillard, Jean-Yves'
'Rodríguez-López, Julián'
'Robin-le Guen, Françoise'
'Gauthier, Sébastien'
'Achelle, Sylvain'
_publ_section_title
;
 Phosphorescent cyclometalated platinum(II) complexes with phenyldiazine
 N^C ligands.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1927
_journal_page_last               1938
_journal_paper_doi               10.1039/d2dt03690h
_journal_volume                  52
_journal_year                    2023
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C21 H16 Cl N3 Pt'
_chemical_formula_sum            'C21 H16 Cl N3 Pt'
_chemical_formula_weight         540.91
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_update_record
;
2022-10-06 deposited with the CCDC.	2023-01-12 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.571(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.6802(10)
_cell_length_b                   7.3821(7)
_cell_length_c                   20.8746(18)
_cell_measurement_reflns_used    9672
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.4767
_cell_measurement_theta_min      2.7275
_cell_measurement_wavelength     0.710730
_cell_volume                     1794.2(3)
_computing_cell_refinement       'APEX3 (Bruker, 2015)'
_computing_data_collection       'Bruker APEX3 (Bruker, 2015)'
_computing_data_reduction        'SAINT (Bruker, 2014)'
_computing_molecular_graphics
;
   'PLATON, A.L.Spek, Acta Cryst. 2009, D65, 148-155'
;
_computing_publication_material
'CRYSCALC (T. Roisnel, local program, ver. 2021)'
_computing_structure_refinement  'SHELXL-2018_3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      150(2)
_diffrn_detector                 CMOS-PHOTON70
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'D8 VENTURE Bruker AXS'
_diffrn_measurement_method       'rotation images'
_diffrn_orient_matrix_UB_11      0.0674352
_diffrn_orient_matrix_UB_12      0.0700546
_diffrn_orient_matrix_UB_13      0.0193291
_diffrn_orient_matrix_UB_21      -0.0263556
_diffrn_orient_matrix_UB_22      0.1087437
_diffrn_orient_matrix_UB_23      -0.0256689
_diffrn_orient_matrix_UB_31      -0.0462016
_diffrn_orient_matrix_UB_32      0.0402180
_diffrn_orient_matrix_UB_33      0.0357361
_diffrn_radiation_monochromator  'multilayer monochromator'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'Incoatec microfocus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0591
_diffrn_reflns_av_unetI/netI     0.0415
_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       23
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            18884
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         1.749
_diffrn_source_current           1.00
_diffrn_source_power             50.0
_diffrn_source_voltage           50.00
_exptl_absorpt_coefficient_mu    7.979
_exptl_absorpt_correction_T_max  0.572
_exptl_absorpt_correction_T_min  0.338
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.002
_exptl_crystal_description       stick
_exptl_crystal_F_000             1032
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.070
_refine_diff_density_max         1.100
_refine_diff_density_min         -1.404
_refine_diff_density_rms         0.165
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.105
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4075
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0337
_refine_ls_R_factor_gt           0.0285
_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)+(0.0287P)²+1.9800P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0699
_refine_ls_wR_factor_ref         0.0733
_reflns_number_gt                3545
_reflns_number_total             4075
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d2dt03690h2.cif
_cod_data_source_block           HM249
_cod_depositor_comments
'Adding full bibliography for 7712102--7712104.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7712104
loop_
_space_group_symop_operation_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_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
C1 C 0.5484(3) 0.1269(5) 0.61743(18) 0.0214(7) Uani 1 1 d . . . . .
H1 H 0.617841 0.106243 0.643245 0.026 Uiso 1 1 calc R U . . .
C2 C 0.4449(3) 0.0906(5) 0.64164(18) 0.0239(8) Uani 1 1 d . . . . .
H2 H 0.441238 0.044738 0.683946 0.029 Uiso 1 1 calc R U . . .
C3 C 0.3466(3) 0.1231(5) 0.60237(19) 0.0255(8) Uani 1 1 d . . . . .
H3 H 0.274420 0.099711 0.618657 0.031 Uiso 1 1 calc R U . . .
C4 C 0.4509(3) 0.2166(4) 0.52171(18) 0.0167(7) Uani 1 1 d . . . . .
C5 C 0.4651(3) 0.2844(4) 0.45681(18) 0.0187(7) Uani 1 1 d . . . . .
C6 C 0.5794(3) 0.3203(4) 0.44324(17) 0.0158(6) Uani 1 1 d . . . . .
C7 C 0.5950(3) 0.3875(5) 0.38199(18) 0.0218(7) Uani 1 1 d . . . . .
H7 H 0.670225 0.415070 0.370676 0.026 Uiso 1 1 calc R U . . .
C8 C 0.5018(3) 0.4144(5) 0.33746(18) 0.0218(7) Uani 1 1 d . . . . .
H8 H 0.514941 0.464623 0.296778 0.026 Uiso 1 1 calc R U . . .
C9 C 0.3892(3) 0.3704(5) 0.35022(17) 0.0199(7) Uani 1 1 d . . . . .
C10 C 0.3722(3) 0.3055(5) 0.41126(18) 0.0197(7) Uani 1 1 d . . . . .
H10 H 0.296922 0.275336 0.421942 0.024 Uiso 1 1 calc R U . . .
C11 C 0.2912(3) 0.3935(5) 0.30128(17) 0.0198(7) Uani 1 1 d . . . . .
C12 C 0.2739(3) 0.5551(5) 0.26714(18) 0.0243(8) Uani 1 1 d . . . . .
H12 H 0.327254 0.651599 0.274146 0.029 Uiso 1 1 calc R U . . .
C13 C 0.1799(3) 0.5760(6) 0.22328(19) 0.0298(9) Uani 1 1 d . . . . .
H13 H 0.168256 0.687856 0.201233 0.036 Uiso 1 1 calc R U . . .
C14 C 0.1021(3) 0.4354(6) 0.21098(19) 0.0295(9) Uani 1 1 d . . . . .
H14 H 0.038015 0.450155 0.180467 0.035 Uiso 1 1 calc R U . . .
C15 C 0.1194(4) 0.2749(6) 0.2436(2) 0.0309(10) Uani 1 1 d . . . . .
H15 H 0.066918 0.177819 0.235282 0.037 Uiso 1 1 calc R U . . .
C16 C 0.2127(4) 0.2528(5) 0.2887(2) 0.0273(9) Uani 1 1 d . . . . .
H16 H 0.223150 0.141155 0.311035 0.033 Uiso 1 1 calc R U . . .
C17 C 0.9111(3) 0.1996(5) 0.45262(18) 0.0183(7) Uani 1 1 d . . . . .
H17 H 0.900129 0.077010 0.464590 0.022 Uiso 1 1 calc R U . . .
C18 C 1.0056(4) 0.2430(5) 0.4213(2) 0.0285(10) Uani 1 1 d . . . . .
H18 H 1.058968 0.151643 0.411812 0.034 Uiso 1 1 calc R U . . .
C19 C 1.0233(3) 0.4218(5) 0.40347(19) 0.0255(8) Uani 1 1 d . . . . .
H19 H 1.088152 0.454712 0.381340 0.031 Uiso 1 1 calc R U . . .
C20 C 0.9439(3) 0.5498(5) 0.41885(18) 0.0239(8) Uani 1 1 d . . . . .
H20 H 0.953868 0.673313 0.407742 0.029 Uiso 1 1 calc R U . . .
C21 C 0.8495(3) 0.4975(5) 0.45056(17) 0.0204(7) Uani 1 1 d . . . . .
H21 H 0.795020 0.586328 0.460901 0.024 Uiso 1 1 calc R U . . .
Cl1 Cl 0.82397(7) 0.15958(12) 0.60324(4) 0.02361(19) Uani 1 1 d . . . . .
N1 N 0.5520(2) 0.1913(4) 0.55772(14) 0.0155(6) Uani 1 1 d . . . . .
N2 N 0.3482(3) 0.1855(4) 0.54284(15) 0.0204(6) Uani 1 1 d . . . . .
N3 N 0.8331(2) 0.3230(4) 0.46712(14) 0.0174(6) Uani 1 1 d . . . . .
Pt1 Pt 0.69517(2) 0.25482(2) 0.51460(2) 0.01633(7) Uani 1 1 d . . . . .
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
N1 C1 C2 120.4(3) . . ?
N1 C1 H1 119.8 . . ?
C2 C1 H1 119.8 . . ?
C1 C2 C3 117.6(3) . . ?
C1 C2 H2 121.2 . . ?
C3 C2 H2 121.2 . . ?
N2 C3 C2 123.0(3) . . ?
N2 C3 H3 118.5 . . ?
C2 C3 H3 118.5 . . ?
N2 C4 N1 123.9(3) . . ?
N2 C4 C5 122.4(3) . . ?
N1 C4 C5 113.6(3) . . ?
C10 C5 C6 122.7(3) . . ?
C10 C5 C4 122.0(3) . . ?
C6 C5 C4 115.3(3) . . ?
C7 C6 C5 116.4(3) . . ?
C7 C6 Pt1 129.9(3) . . ?
C5 C6 Pt1 113.7(3) . . ?
C8 C7 C6 120.8(3) . . ?
C8 C7 H7 119.6 . . ?
C6 C7 H7 119.6 . . ?
C7 C8 C9 122.5(3) . . ?
C7 C8 H8 118.7 . . ?
C9 C8 H8 118.7 . . ?
C10 C9 C8 117.3(3) . . ?
C10 C9 C11 120.8(3) . . ?
C8 C9 C11 121.8(3) . . ?
C9 C10 C5 120.2(3) . . ?
C9 C10 H10 119.9 . . ?
C5 C10 H10 119.9 . . ?
C12 C11 C16 118.3(4) . . ?
C12 C11 C9 121.5(3) . . ?
C16 C11 C9 120.2(3) . . ?
C13 C12 C11 120.6(4) . . ?
C13 C12 H12 119.7 . . ?
C11 C12 H12 119.7 . . ?
C12 C13 C14 120.9(4) . . ?
C12 C13 H13 119.6 . . ?
C14 C13 H13 119.6 . . ?
C15 C14 C13 119.0(4) . . ?
C15 C14 H14 120.5 . . ?
C13 C14 H14 120.5 . . ?
C14 C15 C16 120.8(4) . . ?
C14 C15 H15 119.6 . . ?
C16 C15 H15 119.6 . . ?
C15 C16 C11 120.4(4) . . ?
C15 C16 H16 119.8 . . ?
C11 C16 H16 119.8 . . ?
N3 C17 C18 122.6(3) . . ?
N3 C17 H17 118.7 . . ?
C18 C17 H17 118.7 . . ?
C17 C18 C19 119.6(4) . . ?
C17 C18 H18 120.2 . . ?
C19 C18 H18 120.2 . . ?
C20 C19 C18 118.1(4) . . ?
C20 C19 H19 121.0 . . ?
C18 C19 H19 121.0 . . ?
C19 C20 C21 119.7(3) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
N3 C21 C20 121.5(3) . . ?
N3 C21 H21 119.3 . . ?
C20 C21 H21 119.3 . . ?
C1 N1 C4 118.2(3) . . ?
C1 N1 Pt1 126.0(2) . . ?
C4 N1 Pt1 115.8(2) . . ?
C3 N2 C4 116.8(3) . . ?
C17 N3 C21 118.6(3) . . ?
C17 N3 Pt1 121.6(3) . . ?
C21 N3 Pt1 119.8(2) . . ?
C6 Pt1 N1 81.51(13) . . ?
C6 Pt1 N3 95.33(13) . . ?
N1 Pt1 N3 176.84(11) . . ?
C6 Pt1 Cl1 175.57(10) . . ?
N1 Pt1 Cl1 94.54(9) . . ?
N3 Pt1 Cl1 88.62(9) . . ?
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
C1 N1 1.338(5) . ?
C1 C2 1.373(5) . ?
C1 H1 0.9500 . ?
C2 C3 1.377(5) . ?
C2 H2 0.9500 . ?
C3 N2 1.327(5) . ?
C3 H3 0.9500 . ?
C4 N2 1.331(5) . ?
C4 N1 1.361(5) . ?
C4 C5 1.466(5) . ?
C5 C10 1.393(5) . ?
C5 C6 1.412(5) . ?
C6 C7 1.397(5) . ?
C6 Pt1 1.990(3) . ?
C7 C8 1.388(5) . ?
C7 H7 0.9500 . ?
C8 C9 1.401(5) . ?
C8 H8 0.9500 . ?
C9 C10 1.390(5) . ?
C9 C11 1.482(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.396(5) . ?
C11 C16 1.396(5) . ?
C12 C13 1.381(5) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.392(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C17 N3 1.340(5) . ?
C17 C18 1.365(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.391(5) . ?
C18 H18 0.9500 . ?
C19 C20 1.380(5) . ?
C19 H19 0.9500 . ?
C20 C21 1.385(5) . ?
C20 H20 0.9500 . ?
C21 N3 1.351(4) . ?
C21 H21 0.9500 . ?
Cl1 Pt1 2.3952(9) . ?
N1 Pt1 2.017(3) . ?
N3 Pt1 2.021(3) . ?
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
N1 C1 C2 C3 -0.1(5) . . . . ?
C1 C2 C3 N2 0.6(6) . . . . ?
N2 C4 C5 C10 -5.7(5) . . . . ?
N1 C4 C5 C10 175.0(3) . . . . ?
N2 C4 C5 C6 176.4(3) . . . . ?
N1 C4 C5 C6 -2.9(4) . . . . ?
C10 C5 C6 C7 3.1(5) . . . . ?
C4 C5 C6 C7 -179.1(3) . . . . ?
C10 C5 C6 Pt1 -174.2(3) . . . . ?
C4 C5 C6 Pt1 3.6(4) . . . . ?
C5 C6 C7 C8 -0.7(5) . . . . ?
Pt1 C6 C7 C8 176.0(3) . . . . ?
C6 C7 C8 C9 -2.4(5) . . . . ?
C7 C8 C9 C10 3.0(5) . . . . ?
C7 C8 C9 C11 -177.6(3) . . . . ?
C8 C9 C10 C5 -0.7(5) . . . . ?
C11 C9 C10 C5 180.0(3) . . . . ?
C6 C5 C10 C9 -2.4(5) . . . . ?
C4 C5 C10 C9 179.9(3) . . . . ?
C10 C9 C11 C12 129.9(4) . . . . ?
C8 C9 C11 C12 -49.4(5) . . . . ?
C10 C9 C11 C16 -49.5(5) . . . . ?
C8 C9 C11 C16 131.2(4) . . . . ?
C16 C11 C12 C13 1.6(5) . . . . ?
C9 C11 C12 C13 -177.8(3) . . . . ?
C11 C12 C13 C14 -1.6(6) . . . . ?
C12 C13 C14 C15 0.6(6) . . . . ?
C13 C14 C15 C16 0.4(6) . . . . ?
C14 C15 C16 C11 -0.4(7) . . . . ?
C12 C11 C16 C15 -0.6(6) . . . . ?
C9 C11 C16 C15 178.8(4) . . . . ?
N3 C17 C18 C19 0.1(6) . . . . ?
C17 C18 C19 C20 0.5(6) . . . . ?
C18 C19 C20 C21 -0.7(6) . . . . ?
C19 C20 C21 N3 0.2(6) . . . . ?
C2 C1 N1 C4 -1.0(5) . . . . ?
C2 C1 N1 Pt1 179.3(2) . . . . ?
N2 C4 N1 C1 1.7(5) . . . . ?
C5 C4 N1 C1 -179.0(3) . . . . ?
N2 C4 N1 Pt1 -178.5(3) . . . . ?
C5 C4 N1 Pt1 0.8(4) . . . . ?
C2 C3 N2 C4 0.0(5) . . . . ?
N1 C4 N2 C3 -1.2(5) . . . . ?
C5 C4 N2 C3 179.6(3) . . . . ?
C18 C17 N3 C21 -0.6(6) . . . . ?
C18 C17 N3 Pt1 -179.1(3) . . . . ?
C20 C21 N3 C17 0.5(5) . . . . ?
C20 C21 N3 Pt1 179.0(3) . . . . ?
