#------------------------------------------------------------------------------
#$Date: 2024-08-05 22:05:55 +0300 (Mon, 05 Aug 2024) $
#$Revision: 293860 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/64/7716408.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_7716408
loop_
_publ_author_name
'Benda, Lorien'
'Miton, Louise'
'Hadj Seyd, Nihal'
'Chamoreau, Lise-Marie'
'Jonusauskas, Gediminas'
'McClenaghan, Nathan D.'
'Hasenknopf, Bernold'
'Marvaud, Valérie'
'Vives, Guillaume'
_publ_section_title
;
 Cyclometalated luminescent platinum(II) complexes of dissymmetrical
 2,2':4',2''-terpyridine and its self-assembled dimer presenting Pt-Ag
 dative bonds.
;
_journal_issue                   30
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              12477
_journal_page_last               12485
_journal_paper_doi               10.1039/d4dt01153h
_journal_volume                  53
_journal_year                    2024
_chemical_formula_moiety         'C19 H18 Cl N3 Pt, C2 H3 N'
_chemical_formula_sum            'C21 H21 Cl N4 Pt'
_chemical_formula_weight         559.96
_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   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2019/3
_audit_update_record
;
2024-03-11 deposited with the CCDC.	2024-06-10 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 106.728(4)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   12.6144(9)
_cell_length_b                   6.7077(4)
_cell_length_c                   12.6960(8)
_cell_measurement_reflns_used    8270
_cell_measurement_temperature    200(1)
_cell_measurement_theta_max      30.45
_cell_measurement_theta_min      2.70
_cell_volume                     1028.79(12)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'SXGRAPH (Farrugia, 2012)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      200(1)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  'curved graphite'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0560
_diffrn_reflns_av_unetI/netI     0.0751
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            29225
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         30.558
_diffrn_reflns_theta_min         2.697
_exptl_absorpt_coefficient_mu    6.962
_exptl_absorpt_correction_T_max  0.433
_exptl_absorpt_correction_T_min  0.204
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 Sheldrick, G. M. (2012). TWINABS 2012/1. Bruker, Madison, Wisconsin, USA.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.808
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.02
_refine_diff_density_max         5.350
_refine_diff_density_min         -3.754
_refine_diff_density_rms         0.272
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         29225
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.111
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0558
_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)+8.1085P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1227
_refine_ls_wR_factor_ref         0.1294
_reflns_number_gt                24485
_reflns_number_total             29225
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4dt01153h2.cif
_cod_data_source_block           bl279-2
_cod_depositor_comments
'Adding full bibliography for 7716407--7716408.cif.'
_cod_original_sg_symbol_H-M      'P 21/m'
_cod_database_code               7716408
_shelx_shelxl_version_number     2019/3
_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.
;
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 0.93171(4) 0.250000 0.34156(3) 0.02966(15) Uani 1 2 d S T P . .
Cl1 Cl 1.0056(3) 0.250000 0.1873(3) 0.0546(9) Uani 1 2 d S T P . .
N1 N 1.0742(8) 0.250000 0.4684(7) 0.030(2) Uani 1 2 d S T P . .
N2 N 0.7668(8) 0.250000 0.2598(8) 0.034(2) Uani 1 2 d S T P . .
N3 N 0.7087(8) 0.250000 0.5246(8) 0.038(2) Uani 1 2 d S T P . .
N4 N 0.3164(16) 0.250000 -0.0484(14) 0.099(6) Uani 1 2 d S T P . .
C1 C 0.8702(9) 0.250000 0.4632(9) 0.027(2) Uani 1 2 d S T P . .
C2 C 0.7577(9) 0.250000 0.4438(9) 0.031(2) Uani 1 2 d S T P . .
C3 C 0.7763(11) 0.250000 0.6288(10) 0.038(3) Uani 1 2 d S T P . .
C4 C 0.8916(10) 0.250000 0.6536(9) 0.034(3) Uani 1 2 d S T P . .
H4 H 0.935871 0.250000 0.728128 0.041 Uiso 1 2 calc R U P . .
C5 C 0.9413(9) 0.250000 0.5695(8) 0.027(2) Uani 1 2 d S T P . .
C6 C 0.6977(10) 0.250000 0.3256(10) 0.037(3) Uani 1 2 d S T P . .
C7 C 0.5845(11) 0.250000 0.2825(12) 0.051(3) Uani 1 2 d S T P . .
H7 H 0.538301 0.250000 0.329779 0.061 Uiso 1 2 calc R U P . .
C8 C 0.5387(13) 0.250000 0.1702(13) 0.066(5) Uani 1 2 d S T P . .
H8 H 0.460639 0.250000 0.139114 0.079 Uiso 1 2 calc R U P . .
C9 C 0.6068(14) 0.250000 0.1044(13) 0.066(5) Uani 1 2 d S T P . .
H9 H 0.576025 0.250000 0.026724 0.079 Uiso 1 2 calc R U P . .
C10 C 0.7210(12) 0.250000 0.1498(10) 0.049(3) Uani 1 2 d S T P . .
H10 H 0.767493 0.250000 0.102721 0.059 Uiso 1 2 calc R U P . .
C11 C 1.0590(9) 0.250000 0.5717(9) 0.028(2) Uani 1 2 d S T P . .
C12 C 1.1491(10) 0.250000 0.6637(9) 0.036(3) Uani 1 2 d S T P . .
H12 H 1.138366 0.250000 0.734738 0.043 Uiso 1 2 calc R U P . .
C13 C 1.2546(11) 0.250000 0.6534(11) 0.043(3) Uani 1 2 d S T P . .
H13 H 1.316805 0.250000 0.716933 0.052 Uiso 1 2 calc R U P . .
C14 C 1.2692(10) 0.250000 0.5508(11) 0.043(3) Uani 1 2 d S T P . .
H14 H 1.341601 0.250000 0.542363 0.052 Uiso 1 2 calc R U P . .
C15 C 1.1778(10) 0.250000 0.4597(10) 0.036(3) Uani 1 2 d S T P . .
H15 H 1.188435 0.250000 0.388559 0.043 Uiso 1 2 calc R U P . .
C16 C 0.7162(13) 0.250000 0.7177(12) 0.051(3) Uani 1 2 d S T P . .
C17 C 0.6501(17) 0.065(2) 0.7082(14) 0.143(8) Uani 1 1 d . . . . .
H17A H 0.698975 -0.050996 0.715208 0.214 Uiso 1 1 calc R U . . .
H17B H 0.613632 0.061621 0.766658 0.214 Uiso 1 1 calc R U . . .
H17C H 0.594059 0.061622 0.636394 0.214 Uiso 1 1 calc R U . . .
C18 C 0.7987(18) 0.250000 0.8353(14) 0.109(8) Uani 1 2 d S T P . .
H18A H 0.845191 0.134180 0.844439 0.164 Uiso 1 1 d R U . . .
H18B H 0.758327 0.250000 0.888893 0.164 Uiso 1 2 d R U P . .
C19 C 0.2267(18) 0.250000 -0.0397(12) 0.065(5) Uani 1 2 d S T P . .
C20 C 0.1142(19) 0.250000 -0.0394(13) 0.086(6) Uani 1 2 d S T P . .
H20A H 0.099455 0.131724 -0.003407 0.128 Uiso 1 1 d R U . . .
H20B H 0.066867 0.250000 -0.113657 0.128 Uiso 1 2 d 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'
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
_geom_angle_publ_flag
C1 Pt1 N1 80.4(4) . . ?
C1 Pt1 N2 79.6(4) . . ?
N1 Pt1 N2 160.0(4) . . ?
C1 Pt1 Cl1 179.1(3) . . ?
N1 Pt1 Cl1 100.6(3) . . ?
N2 Pt1 Cl1 99.4(3) . . ?
C15 N1 C11 118.9(10) . . ?
C15 N1 Pt1 126.3(8) . . ?
C11 N1 Pt1 114.8(8) . . ?
C10 N2 C6 118.3(11) . . ?
C10 N2 Pt1 126.6(10) . . ?
C6 N2 Pt1 115.1(7) . . ?
C2 N3 C3 116.7(10) . . ?
C2 C1 C5 121.4(11) . . ?
C2 C1 Pt1 119.6(8) . . ?
C5 C1 Pt1 119.0(8) . . ?
N3 C2 C1 123.0(10) . . ?
N3 C2 C6 124.4(11) . . ?
C1 C2 C6 112.7(11) . . ?
N3 C3 C4 122.9(11) . . ?
N3 C3 C16 114.5(12) . . ?
C4 C3 C16 122.6(11) . . ?
C5 C4 C3 120.0(10) . . ?
C4 C5 C1 116.1(10) . . ?
C4 C5 C11 131.4(10) . . ?
C1 C5 C11 112.5(10) . . ?
N2 C6 C7 121.8(12) . . ?
N2 C6 C2 113.0(10) . . ?
C7 C6 C2 125.2(13) . . ?
C6 C7 C8 119.4(15) . . ?
C9 C8 C7 119.1(14) . . ?
C8 C9 C10 120.5(14) . . ?
N2 C10 C9 120.9(15) . . ?
C12 C11 N1 120.0(11) . . ?
C12 C11 C5 126.6(10) . . ?
N1 C11 C5 113.3(9) . . ?
C13 C12 C11 120.3(12) . . ?
C14 C13 C12 119.4(11) . . ?
C13 C14 C15 119.4(13) . . ?
N1 C15 C14 122.0(12) . . ?
C17 C16 C17 114(2) . 4_565 ?
C17 C16 C3 109.1(9) . . ?
C17 C16 C3 109.1(9) 4_565 . ?
C17 C16 C18 106.5(11) . . ?
C17 C16 C18 106.5(11) 4_565 . ?
C3 C16 C18 111.8(13) . . ?
N4 C19 C20 175.0(18) . . ?
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 C1 1.917(11) . ?
Pt1 N1 2.039(9) . ?
Pt1 N2 2.041(10) . ?
Pt1 Cl1 2.399(3) . ?
N1 C15 1.343(15) . ?
N1 C11 1.379(14) . ?
N2 C10 1.349(15) . ?
N2 C6 1.369(16) . ?
N3 C2 1.342(15) . ?
N3 C3 1.352(15) . ?
N4 C19 1.17(2) . ?
C1 C2 1.369(16) . ?
C1 C5 1.389(14) . ?
C2 C6 1.473(15) . ?
C3 C4 1.397(17) . ?
C3 C16 1.529(18) . ?
C4 C5 1.387(16) . ?
C5 C11 1.477(16) . ?
C6 C7 1.375(17) . ?
C7 C8 1.375(19) . ?
C8 C9 1.36(2) . ?
C9 C10 1.39(2) . ?
C11 C12 1.375(15) . ?
C12 C13 1.374(18) . ?
C13 C14 1.367(19) . ?
C14 C15 1.378(16) . ?
C16 C17 1.481(16) . ?
C16 C17 1.481(16) 4_565 ?
C16 C18 1.56(2) . ?
C19 C20 1.42(3) . ?
