#------------------------------------------------------------------------------
#$Date: 2021-09-10 02:05:40 +0300 (Fri, 10 Sep 2021) $
#$Revision: 269073 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/82/7708261.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_7708261
loop_
_publ_author_name
'López-López, Juan-Carlos'
'Bautista, Delia'
'González-Herrero, Pablo'
_publ_section_title
;
 Luminescent halido(aryl) Pt(iv) complexes obtained via oxidative addition
 of iodobenzene or diaryliodonium salts to bis-cyclometalated Pt(ii)
 precursors
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT02349G
_journal_year                    2021
_chemical_formula_sum            'C30 H25 I N2 Pt'
_chemical_formula_weight         735.51
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-07-09 deposited with the CCDC.	2021-09-02 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.155(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.442(2)
_cell_length_b                   18.463(4)
_cell_length_c                   14.194(3)
_cell_measurement_reflns_used    9348
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.50
_cell_measurement_theta_min      2.20
_cell_volume                     2460.1(9)
_computing_cell_refinement       'SAINT V8.40A (Bruker AXS Inc.)'
_computing_data_collection       'APEX3 2019.1_0 (Bruker AXS Inc.)'
_computing_data_reduction        'SAINT V8.40A (Bruker AXS Inc.)'
_computing_molecular_graphics    'Olex2-version 1.2.10'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 7.40
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 QUEST PHOTON II CMOS'
_diffrn_measurement_method       'ω-scans and phi scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0552
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            116691
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        29.000
_diffrn_reflns_theta_max         30.579
_diffrn_reflns_theta_min         1.816
_diffrn_source                   'high brilliance microfocus sealed tube '
_exptl_absorpt_coefficient_mu    6.980
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.6239
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS-2016/2
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.986
_exptl_crystal_description       prism
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.040
_refine_diff_density_max         0.844
_refine_diff_density_min         -1.049
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.130
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     309
_refine_ls_number_reflns         7558
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.130
_refine_ls_R_factor_all          0.0288
_refine_ls_R_factor_gt           0.0224
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0077P)²+6.6913P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0451
_refine_ls_wR_factor_ref         0.0478
_reflns_Friedel_coverage         0.000
_reflns_number_gt                6814
_reflns_number_total             7558
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1dt02349g2.cif
_cod_data_source_block           JCB_18C_0msp_a
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7708261
_shelx_shelxl_version_number     2018/3
_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.
;
_shelx_estimated_absorpt_t_min   0.641
_shelx_estimated_absorpt_t_max   0.768
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -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
Pt01 Pt 0.24717(2) 0.63805(2) 0.69886(2) 0.01342(3) Uani 1 1 d . . . . .
N1 N 0.4086(3) 0.70198(13) 0.64443(16) 0.0169(4) Uani 1 1 d . . . . .
C1 C 0.3235(3) 0.54907(14) 0.63736(18) 0.0142(5) Uani 1 1 d . . . . .
I2 I 0.13594(2) 0.76173(2) 0.76754(2) 0.02049(4) Uani 1 1 d . . . . .
N2 N 0.1102(2) 0.63643(12) 0.56932(16) 0.0154(4) Uani 1 1 d . . . . .
C2 C 0.4385(3) 0.50695(15) 0.67351(19) 0.0156(5) Uani 1 1 d . . . . .
H2 H 0.489601 0.519646 0.732512 0.019 Uiso 1 1 calc R U . . .
C3 C 0.4805(3) 0.44607(15) 0.6246(2) 0.0169(5) Uani 1 1 d . . . . .
C4 C 0.4036(3) 0.42795(15) 0.5383(2) 0.0183(5) Uani 1 1 d . . . . .
H4 H 0.429524 0.386195 0.505006 0.022 Uiso 1 1 calc R U . . .
C5 C 0.2902(3) 0.47001(15) 0.50072(19) 0.0167(5) Uani 1 1 d . . . . .
H5 H 0.239466 0.457104 0.441673 0.020 Uiso 1 1 calc R U . . .
C6 C 0.2494(3) 0.53150(14) 0.54897(18) 0.0147(5) Uani 1 1 d . . . . .
C7 C 0.1335(3) 0.57959(15) 0.51199(19) 0.0153(5) Uani 1 1 d . . . . .
C8 C 0.0511(3) 0.57209(16) 0.4245(2) 0.0187(5) Uani 1 1 d . . . . .
H8 H 0.065303 0.531822 0.384948 0.022 Uiso 1 1 calc R U . . .
C9 C -0.0512(3) 0.62361(16) 0.3959(2) 0.0206(6) Uani 1 1 d . . . . .
H9 H -0.106792 0.619164 0.336280 0.025 Uiso 1 1 calc R U . . .
C10 C -0.0719(3) 0.68161(16) 0.4547(2) 0.0201(5) Uani 1 1 d . . . . .
H10 H -0.141058 0.717653 0.436048 0.024 Uiso 1 1 calc R U . . .
C11 C 0.0101(3) 0.68590(15) 0.5407(2) 0.0192(5) Uani 1 1 d . . . . .
H11 H -0.004655 0.725332 0.581544 0.023 Uiso 1 1 calc R U . . .
C12 C 0.6086(3) 0.40255(15) 0.6639(2) 0.0191(5) Uani 1 1 d . . . . .
H12A H 0.622030 0.361798 0.621466 0.029 Uiso 1 1 calc R U . . .
H12B H 0.593643 0.384093 0.726764 0.029 Uiso 1 1 calc R U . . .
H12C H 0.693470 0.433467 0.668858 0.029 Uiso 1 1 calc R U . . .
C21 C 0.3944(3) 0.63895(15) 0.81272(18) 0.0153(5) Uani 1 1 d . . . . .
C22 C 0.3811(3) 0.61163(16) 0.9030(2) 0.0191(5) Uani 1 1 d . . . . .
H22 H 0.292892 0.591103 0.915665 0.023 Uiso 1 1 calc R U . . .
C23 C 0.4940(3) 0.61360(16) 0.9753(2) 0.0206(6) Uani 1 1 d . . . . .
C24 C 0.6227(3) 0.64469(17) 0.9568(2) 0.0242(6) Uani 1 1 d . . . . .
H24 H 0.700936 0.645125 1.004806 0.029 Uiso 1 1 calc R U . . .
C25 C 0.6378(3) 0.67488(17) 0.8693(2) 0.0238(6) Uani 1 1 d . . . . .
H25 H 0.725256 0.697076 0.858246 0.029 Uiso 1 1 calc R U . . .
C26 C 0.5241(3) 0.67292(15) 0.7964(2) 0.0183(5) Uani 1 1 d . . . . .
C27 C 0.5312(3) 0.70687(16) 0.7038(2) 0.0191(5) Uani 1 1 d . . . . .
C28 C 0.6477(3) 0.74436(18) 0.6746(2) 0.0264(6) Uani 1 1 d . . . . .
H28 H 0.733725 0.747920 0.715740 0.032 Uiso 1 1 calc R U . . .
C29 C 0.6379(4) 0.77624(18) 0.5859(3) 0.0290(7) Uani 1 1 d . . . . .
H29 H 0.717166 0.801241 0.565595 0.035 Uiso 1 1 calc R U . . .
C30 C 0.5116(4) 0.77137(17) 0.5270(2) 0.0259(6) Uani 1 1 d . . . . .
H30 H 0.501917 0.793560 0.466262 0.031 Uiso 1 1 calc R U . . .
C31 C 0.3998(3) 0.73342(16) 0.5588(2) 0.0213(6) Uani 1 1 d . . . . .
H31 H 0.313229 0.729439 0.518326 0.026 Uiso 1 1 calc R U . . .
C32 C 0.4770(4) 0.58266(18) 1.0717(2) 0.0276(7) Uani 1 1 d . . . . .
H32A H 0.379822 0.564261 1.072585 0.041 Uiso 1 1 calc R U . . .
H32B H 0.495196 0.620611 1.119765 0.041 Uiso 1 1 calc R U . . .
H32C H 0.545077 0.542992 1.085503 0.041 Uiso 1 1 calc R U . . .
C41 C 0.1065(3) 0.57084(15) 0.75592(19) 0.0162(5) Uani 1 1 d . . . . .
C42 C 0.1497(3) 0.50462(16) 0.7974(2) 0.0193(5) Uani 1 1 d . . . . .
H42 H 0.246667 0.490501 0.798621 0.023 Uiso 1 1 calc R U . . .
C43 C 0.0553(3) 0.45885(18) 0.8370(2) 0.0255(6) Uani 1 1 d . . . . .
H43 H 0.088394 0.414871 0.866322 0.031 Uiso 1 1 calc R U . . .
C44 C -0.0876(4) 0.4776(2) 0.8334(3) 0.0317(7) Uani 1 1 d . . . . .
H44 H -0.153154 0.446458 0.859766 0.038 Uiso 1 1 calc R U . . .
C45 C -0.1337(3) 0.5425(2) 0.7909(3) 0.0297(7) Uani 1 1 d . . . . .
H45 H -0.231232 0.555788 0.787992 0.036 Uiso 1 1 calc R U . . .
C46 C -0.0372(3) 0.58822(17) 0.7524(2) 0.0231(6) Uani 1 1 d . . . . .
H46 H -0.070467 0.632210 0.723217 0.028 Uiso 1 1 calc R U . . .
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
C21 Pt01 C1 96.05(11) . . ?
C21 Pt01 C41 96.24(11) . . ?
C1 Pt01 C41 87.42(11) . . ?
C21 Pt01 N2 173.79(10) . . ?
C1 Pt01 N2 80.10(10) . . ?
C41 Pt01 N2 88.49(10) . . ?
C21 Pt01 N1 80.10(10) . . ?
C1 Pt01 N1 89.52(10) . . ?
C41 Pt01 N1 174.96(10) . . ?
N2 Pt01 N1 94.93(9) . . ?
C21 Pt01 I2 88.02(8) . . ?
C1 Pt01 I2 175.40(8) . . ?
C41 Pt01 I2 94.28(8) . . ?
N2 Pt01 I2 95.66(6) . . ?
N1 Pt01 I2 89.06(6) . . ?
C31 N1 C27 119.9(3) . . ?
C31 N1 Pt01 126.1(2) . . ?
C27 N1 Pt01 113.89(19) . . ?
C2 C1 C6 119.6(2) . . ?
C2 C1 Pt01 126.5(2) . . ?
C6 C1 Pt01 113.88(19) . . ?
C11 N2 C7 119.8(2) . . ?
C11 N2 Pt01 126.32(19) . . ?
C7 N2 Pt01 113.88(17) . . ?
C1 C2 C3 121.2(2) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C4 C3 C2 118.6(3) . . ?
C4 C3 C12 121.2(3) . . ?
C2 C3 C12 120.2(3) . . ?
C5 C4 C3 120.8(3) . . ?
C5 C4 H4 119.6 . . ?
C3 C4 H4 119.6 . . ?
C4 C5 C6 120.6(3) . . ?
C4 C5 H5 119.7 . . ?
C6 C5 H5 119.7 . . ?
C5 C6 C1 119.1(2) . . ?
C5 C6 C7 123.4(2) . . ?
C1 C6 C7 117.5(2) . . ?
N2 C7 C8 119.8(3) . . ?
N2 C7 C6 114.6(2) . . ?
C8 C7 C6 125.6(2) . . ?
C9 C8 C7 119.8(3) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C10 C9 C8 119.5(3) . . ?
C10 C9 H9 120.2 . . ?
C8 C9 H9 120.2 . . ?
C11 C10 C9 118.5(3) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
N2 C11 C10 122.6(3) . . ?
N2 C11 H11 118.7 . . ?
C10 C11 H11 118.7 . . ?
C3 C12 H12A 109.5 . . ?
C3 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C3 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C22 C21 C26 118.3(2) . . ?
C22 C21 Pt01 127.7(2) . . ?
C26 C21 Pt01 114.0(2) . . ?
C21 C22 C23 121.9(3) . . ?
C21 C22 H22 119.1 . . ?
C23 C22 H22 119.1 . . ?
C24 C23 C22 118.9(3) . . ?
C24 C23 C32 120.4(3) . . ?
C22 C23 C32 120.7(3) . . ?
C25 C24 C23 120.7(3) . . ?
C25 C24 H24 119.6 . . ?
C23 C24 H24 119.6 . . ?
C24 C25 C26 120.3(3) . . ?
C24 C25 H25 119.8 . . ?
C26 C25 H25 119.8 . . ?
C25 C26 C21 119.7(3) . . ?
C25 C26 C27 122.9(3) . . ?
C21 C26 C27 117.4(2) . . ?
N1 C27 C28 119.5(3) . . ?
N1 C27 C26 114.2(3) . . ?
C28 C27 C26 126.2(3) . . ?
C29 C28 C27 120.1(3) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 119.4(3) . . ?
C28 C29 H29 120.3 . . ?
C30 C29 H29 120.3 . . ?
C31 C30 C29 118.3(3) . . ?
C31 C30 H30 120.8 . . ?
C29 C30 H30 120.8 . . ?
N1 C31 C30 122.7(3) . . ?
N1 C31 H31 118.7 . . ?
C30 C31 H31 118.7 . . ?
C23 C32 H32A 109.5 . . ?
C23 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C23 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C46 C41 C42 117.2(3) . . ?
C46 C41 Pt01 121.2(2) . . ?
C42 C41 Pt01 121.6(2) . . ?
C43 C42 C41 122.0(3) . . ?
C43 C42 H42 119.0 . . ?
C41 C42 H42 119.0 . . ?
C44 C43 C42 119.8(3) . . ?
C44 C43 H43 120.1 . . ?
C42 C43 H43 120.1 . . ?
C43 C44 C45 119.2(3) . . ?
C43 C44 H44 120.4 . . ?
C45 C44 H44 120.4 . . ?
C44 C45 C46 120.3(3) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C41 C46 C45 121.5(3) . . ?
C41 C46 H46 119.3 . . ?
C45 C46 H46 119.3 . . ?
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
Pt01 C21 2.016(3) . ?
Pt01 C1 2.029(3) . ?
Pt01 C41 2.047(3) . ?
Pt01 N2 2.132(2) . ?
Pt01 N1 2.137(2) . ?
Pt01 I2 2.7363(5) . ?
N1 C31 1.342(4) . ?
N1 C27 1.360(4) . ?
C1 C2 1.388(4) . ?
C1 C6 1.407(4) . ?
N2 C11 1.346(3) . ?
N2 C7 1.360(3) . ?
C2 C3 1.401(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.396(4) . ?
C3 C12 1.508(4) . ?
C4 C5 1.383(4) . ?
C4 H4 0.9500 . ?
C5 C6 1.401(4) . ?
C5 H5 0.9500 . ?
C6 C7 1.462(4) . ?
C7 C8 1.400(4) . ?
C8 C9 1.385(4) . ?
C8 H8 0.9500 . ?
C9 C10 1.384(4) . ?
C9 H9 0.9500 . ?
C10 C11 1.376(4) . ?
C10 H10 0.9500 . ?
C11 H11 0.9500 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C21 C22 1.395(4) . ?
C21 C26 1.416(4) . ?
C22 C23 1.398(4) . ?
C22 H22 0.9500 . ?
C23 C24 1.395(5) . ?
C23 C32 1.508(4) . ?
C24 C25 1.382(5) . ?
C24 H24 0.9500 . ?
C25 C26 1.409(4) . ?
C25 H25 0.9500 . ?
C26 C27 1.464(4) . ?
C27 C28 1.400(4) . ?
C28 C29 1.384(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.384(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.382(4) . ?
C30 H30 0.9500 . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C41 C46 1.390(4) . ?
C41 C42 1.399(4) . ?
C42 C43 1.390(4) . ?
C42 H42 0.9500 . ?
C43 C44 1.389(5) . ?
C43 H43 0.9500 . ?
C44 C45 1.390(5) . ?
C44 H44 0.9500 . ?
C45 C46 1.395(5) . ?
C45 H45 0.9500 . ?
C46 H46 0.9500 . ?
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
C10 H10 I2 0.95 3.04 3.767(3) 134.8 4_575 yes
C11 H11 I2 0.95 2.90 3.594(3) 130.5 . yes
