#------------------------------------------------------------------------------
#$Date: 2019-11-19 09:18:20 +0100 (Tue 19 de Nov de 2019) $
#$Revision: 231033 $
#$URL: svn://www.crystallography.net/cod/cif/7/23/51/7235179.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_7235179
loop_
_publ_author_name
'Chung-Hao Tseng'
'Mark A. Fox'
'Jia-Ling Liao'
'Chia-Hao Ku'
'Zong-Ting Sie'
'Chih-Hao Chang'
'Jin-Yun Wang'
'Zhong-Ning Chen'
'Gene-Hsiang Lee'
'Yun Chi'
_publ_section_title
;
 Luminescent Pt(ii) complexes featuring imidazolylidene-pyridylidene and
 dianionic bipyrazolate: from fundamentals to OLED fabrications
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              1420
_journal_page_last               1435
_journal_paper_doi               10.1039/C6TC05154E
_journal_volume                  5
_journal_year                    2017
_chemical_formula_sum            'C19 H15 F6 N7 Pt'
_chemical_formula_weight         650.47
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   21.8036(14)
_cell_length_b                   6.7963(4)
_cell_length_c                   13.7863(9)
_cell_measurement_reflns_used    4595
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.93
_cell_measurement_theta_min      2.38
_cell_volume                     2042.9(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      200(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'BRUKER SMART APEXCCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0281
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            15328
_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         27.497
_diffrn_reflns_theta_min         2.382
_exptl_absorpt_coefficient_mu    6.946
_exptl_absorpt_correction_T_max  0.743
_exptl_absorpt_correction_T_min  0.446
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    2.115
_exptl_crystal_density_meas      ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.848
_refine_diff_density_min         -0.648
_refine_diff_density_rms         0.148
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     206
_refine_ls_number_reflns         2538
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      1.105
_refine_ls_R_factor_all          0.0260
_refine_ls_R_factor_gt           0.0221
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0224P)²+1.7838P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0502
_refine_ls_wR_factor_ref         0.0517
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                2294
_reflns_number_total             2538
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            J-Mater-Chem-C-2017-5-1420.cif
_cod_data_source_block           5
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not_measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               7235179
_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   0.146
_shelx_estimated_absorpt_t_max   0.543
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z'
'x+1/2, -y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, 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
Pt Pt 0.04351(2) 0.2500 0.50999(2) 0.02048(6) Uani 1 2 d S T P . .
N1 N 0.04749(18) 0.2500 0.7387(3) 0.0318(9) Uani 1 2 d S T P . .
N2 N -0.04021(17) 0.2500 0.6689(3) 0.0269(8) Uani 1 2 d S T P . .
N3 N -0.07970(18) 0.2500 0.4202(3) 0.0285(8) Uani 1 2 d S T P . .
H3 H -0.0603 0.2500 0.3642 0.034 Uiso 1 2 calc R U P . .
N4 N 0.01962(18) 0.2500 0.2881(3) 0.0264(8) Uani 1 2 d S T P . .
N5 N 0.05900(17) 0.2500 0.3643(2) 0.0242(8) Uani 1 2 d S T P . .
N6 N 0.13871(18) 0.2500 0.5022(2) 0.0255(8) Uani 1 2 d S T P A .
N7 N 0.18499(17) 0.2500 0.5673(3) 0.0323(9) Uani 1 2 d S T P A .
C1 C 0.0212(2) 0.2500 0.6503(3) 0.0241(9) Uani 1 2 d S T P . .
C2 C 0.0026(2) 0.2500 0.8104(3) 0.0382(12) Uani 1 2 d S T P . .
H2 H 0.0096 0.2500 0.8784 0.046 Uiso 1 2 calc R U P . .
C3 C -0.0520(2) 0.2500 0.7671(3) 0.0340(11) Uani 1 2 d S T P . .
H3A H -0.0910 0.2500 0.7977 0.041 Uiso 1 2 calc R U P . .
C4 C -0.0457(2) 0.2500 0.5023(3) 0.0249(10) Uani 1 2 d S T P . .
C5 C -0.0793(2) 0.2500 0.5890(3) 0.0250(9) Uani 1 2 d S T P . .
C6 C -0.1424(2) 0.2500 0.5924(4) 0.0353(11) Uani 1 2 d S T P . .
H6 H -0.1638 0.2500 0.6524 0.042 Uiso 1 2 calc R U P . .
C7 C -0.1736(3) 0.2500 0.5042(4) 0.0417(13) Uani 1 2 d S T P . .
H7 H -0.2171 0.2500 0.5036 0.050 Uiso 1 2 calc R U P . .
C8 C -0.1422(2) 0.2500 0.4193(4) 0.0372(12) Uani 1 2 d S T P . .
H8 H -0.1638 0.2500 0.3594 0.045 Uiso 1 2 calc R U P . .
C9 C 0.1136(2) 0.2500 0.7596(4) 0.0453(14) Uani 1 2 d S T P . .
H9 H 0.1359 0.2500 0.6962 0.054 Uiso 1 2 calc R U P . .
C10 C 0.1319(2) 0.0662(7) 0.8141(3) 0.0619(12) Uani 1 1 d . . . . .
H10A H 0.1144 0.0702 0.8796 0.093 Uiso 1 1 calc R U . . .
H10B H 0.1767 0.0592 0.8184 0.093 Uiso 1 1 calc R U . . .
H10C H 0.1164 -0.0498 0.7798 0.093 Uiso 1 1 calc R U . . .
C11 C 0.0314(2) 0.2500 0.1098(4) 0.0394(12) Uani 1 2 d S T P . .
C12 C 0.0563(2) 0.2500 0.2092(3) 0.0306(10) Uani 1 2 d S T P A .
C13 C 0.1177(2) 0.2500 0.2333(3) 0.0303(10) Uani 1 2 d S T P . .
H13 H 0.1521 0.2500 0.1909 0.036 Uiso 1 2 calc R U P A .
C14 C 0.1174(2) 0.2500 0.3343(3) 0.0243(9) Uani 1 2 d S T P A .
C15 C 0.1622(2) 0.2500 0.4112(3) 0.0246(9) Uani 1 2 d S T P . .
C16 C 0.2255(2) 0.2500 0.4159(3) 0.0343(11) Uani 1 2 d S T P A .
H16 H 0.2545 0.2500 0.3643 0.041 Uiso 1 2 calc R U P . .
C17 C 0.2360(2) 0.2500 0.5156(3) 0.0348(11) Uani 1 2 d S T P . .
C18 C 0.2952(2) 0.2500 0.5669(4) 0.0569(15) Uani 1 2 d DS TU P A .
F1 F -0.02870(18) 0.212(2) 0.1069(3) 0.056(4) Uani 0.5 1 d . . P A 1
F2 F 0.05029(12) 0.0941(4) 0.05855(16) 0.0591(7) Uani 1 1 d . . . . .
F3 F 0.2970(3) 0.1599(11) 0.6494(4) 0.094(3) Uani 0.5 1 d D U P A -1
F4 F 0.3101(3) 0.4431(11) 0.5904(7) 0.113(3) Uani 0.5 1 d D U P A -1
F5 F 0.3423(2) 0.2034(13) 0.5144(4) 0.075(3) Uani 0.5 1 d D U P A -1
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'
F F 0.0171 0.0103 '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
C4 Pt C1 78.98(18) . .
C4 Pt N5 96.44(16) . .
C1 Pt N5 175.42(15) . .
C4 Pt N6 173.93(15) . .
C1 Pt N6 107.09(16) . .
N5 Pt N6 77.49(14) . .
C1 N1 C2 110.1(4) . .
C1 N1 C9 126.5(4) . .
C2 N1 C9 123.4(4) . .
C1 N2 C3 111.5(4) . .
C1 N2 C5 116.9(4) . .
C3 N2 C5 131.6(4) . .
C4 N3 C8 123.7(4) . .
C12 N4 N5 104.4(4) . .
C14 N5 N4 111.3(4) . .
C14 N5 Pt 117.5(3) . .
N4 N5 Pt 131.2(3) . .
N7 N6 C15 109.5(4) . .
N7 N6 Pt 135.4(3) . .
C15 N6 Pt 115.2(3) . .
C17 N7 N6 105.7(4) . .
N1 C1 N2 104.4(4) . .
N1 C1 Pt 140.7(4) . .
N2 C1 Pt 115.0(3) . .
C3 C2 N1 108.0(4) . .
C2 C3 N2 106.0(4) . .
N3 C4 C5 115.3(4) . .
N3 C4 Pt 126.3(3) . .
C5 C4 Pt 118.4(3) . .
C6 C5 N2 125.8(4) . .
C6 C5 C4 123.5(4) . .
N2 C5 C4 110.8(4) . .
C5 C6 C7 117.2(5) . .
C8 C7 C6 120.6(5) . .
C7 C8 N3 119.7(5) . .
N1 C9 C10 110.9(3) . .
N1 C9 C10 110.9(3) . 7_565
C10 C9 C10 111.4(5) . 7_565
F1 C11 F1 22.5(14) 7_565 .
F1 C11 F2 116.1(6) 7_565 .
F1 C11 F2 97.6(6) . .
F1 C11 F2 97.6(6) 7_565 7_565
F1 C11 F2 116.1(6) . 7_565
F2 C11 F2 104.7(4) . 7_565
F1 C11 C12 112.8(4) 7_565 .
F1 C11 C12 112.8(4) . .
F2 C11 C12 112.2(3) . .
F2 C11 C12 112.2(3) 7_565 .
N4 C12 C13 112.4(4) . .
N4 C12 C11 122.1(4) . .
C13 C12 C11 125.4(4) . .
C12 C13 C14 103.7(4) . .
N5 C14 C13 108.2(4) . .
N5 C14 C15 114.7(4) . .
C13 C14 C15 137.1(4) . .
N6 C15 C16 109.5(4) . .
N6 C15 C14 115.2(4) . .
C16 C15 C14 135.3(4) . .
C15 C16 C17 102.1(4) . .
N7 C17 C16 113.2(4) . .
N7 C17 C18 118.6(4) . .
C16 C17 C18 128.2(5) . .
F3 C18 F5 110.6(5) . .
F3 C18 F4 103.6(7) . .
F5 C18 F4 100.2(6) . .
F3 C18 C17 116.7(5) . .
F5 C18 C17 115.3(5) . .
F4 C18 C17 108.4(4) . .
F1 F1 C11 78.8(7) 7_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt C4 1.949(4) .
Pt C1 1.994(4) .
Pt N5 2.037(3) .
Pt N6 2.078(4) .
N1 C1 1.347(6) .
N1 C2 1.392(6) .
N1 C9 1.470(6) .
N2 C1 1.363(6) .
N2 C3 1.379(6) .
N2 C5 1.393(6) .
N3 C4 1.353(5) .
N3 C8 1.364(6) .
N4 C12 1.349(6) .
N4 N5 1.357(5) .
N5 C14 1.340(5) .
N6 N7 1.350(5) .
N6 C15 1.356(5) .
N7 C17 1.322(6) .
C2 C3 1.330(7) .
C4 C5 1.401(6) .
C5 C6 1.377(6) .
C6 C7 1.392(7) .
C7 C8 1.355(7) .
C9 C10 1.512(5) .
C9 C10 1.512(5) 7_565
C11 F1 1.337(7) 7_565
C11 F1 1.337(7) .
C11 F2 1.338(4) .
C11 F2 1.338(4) 7_565
C11 C12 1.475(6) .
C12 C13 1.380(6) .
C13 C14 1.393(6) .
C14 C15 1.440(6) .
C15 C16 1.383(6) .
C16 C17 1.393(6) .
C17 C18 1.472(7) .
C18 F3 1.292(6) .
C18 F5 1.296(6) .
C18 F4 1.390(6) .
F1 F1 0.52(3) 7_565
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
N3 H3 N4 0.88 2.03 2.830(6) 149.7 .
