#------------------------------------------------------------------------------
#$Date: 2019-11-19 10:18:20 +0200 (Tue, 19 Nov 2019) $
#$Revision: 231033 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/51/7235178.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_7235178
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            'C18 H13 F6 N7 Pt'
_chemical_formula_weight         636.44
_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
_cell_angle_alpha                90
_cell_angle_beta                 96.6100(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.0433(8)
_cell_length_b                   7.4359(4)
_cell_length_c                   19.8943(12)
_cell_measurement_reflns_used    4266
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      24.53
_cell_measurement_theta_min      3.14
_cell_volume                     1916.70(19)
_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 1.000
_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  0.0381
_diffrn_reflns_av_unetI/netI     0.0380
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            14293
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.499
_diffrn_reflns_theta_min         1.777
_exptl_absorpt_coefficient_mu    7.401
_exptl_absorpt_correction_T_max  0.743
_exptl_absorpt_correction_T_min  0.659
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            light-yellow
_exptl_crystal_density_diffrn    2.206
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_refine_diff_density_max         2.149
_refine_diff_density_min         -0.592
_refine_diff_density_rms         0.139
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4415
_refine_ls_number_restraints     44
_refine_ls_restrained_S_all      1.077
_refine_ls_R_factor_all          0.0419
_refine_ls_R_factor_gt           0.0331
_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)+(0.0413P)²+1.0311P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0755
_refine_ls_wR_factor_ref         0.0794
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3754
_reflns_number_total             4415
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            J-Mater-Chem-C-2017-5-1420.cif
_cod_data_source_block           2
_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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7235178
_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   0.319
_shelx_estimated_absorpt_t_max   0.403
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
Pt Pt 0.23685(2) 0.28676(3) 0.21951(2) 0.02892(8) Uani 1 1 d . . . . .
N1 N 0.4771(3) 0.3180(6) 0.2356(2) 0.0416(11) Uani 1 1 d . . . . .
N3 N 0.1521(4) 0.3172(6) 0.3583(2) 0.0427(12) Uani 1 1 d . . . . .
N4 N -0.0051(4) 0.2415(6) 0.2062(3) 0.0433(11) Uani 1 1 d . . . . .
N5 N 0.0856(3) 0.2483(5) 0.1790(2) 0.0322(9) Uani 1 1 d . . . . .
N6 N 0.2465(4) 0.2574(6) 0.1175(2) 0.0356(10) Uani 1 1 d . . . . .
N7 N 0.3283(4) 0.2636(6) 0.0798(2) 0.0423(11) Uani 1 1 d . . . . .
C1 C 0.3856(4) 0.2861(7) 0.2566(3) 0.0377(12) Uani 1 1 d . . . . .
C2 C 0.5608(5) 0.2597(8) 0.2782(3) 0.0535(17) Uani 1 1 d D . . . .
H2 H 0.6321 0.2625 0.2724 0.064 Uiso 0.588(5) 1 calc R U P A 1
H2' H 0.6248 0.2837 0.2615 0.064 Uiso 0.412(5) 1 calc R U P A 2
C4 C 0.2260(5) 0.2826(7) 0.3186(3) 0.0409(13) Uani 1 1 d . . . . .
C8 C 0.1717(5) 0.2705(8) 0.4243(3) 0.0516(16) Uani 1 1 d D . . . .
H8 H 0.1184 0.2999 0.4512 0.062 Uiso 0.588(5) 1 calc R U P A 1
H8' H 0.1312 0.2752 0.4610 0.062 Uiso 0.412(5) 1 calc R U P A 2
C9 C 0.4925(5) 0.4209(9) 0.1753(3) 0.0624(18) Uani 1 1 d . . . . .
H9A H 0.4255 0.4592 0.1525 0.094 Uiso 1 1 calc R U . . .
H9B H 0.5277 0.3458 0.1446 0.094 Uiso 1 1 calc R U . . .
H9C H 0.5348 0.5270 0.1883 0.094 Uiso 1 1 calc R U . . .
C10 C 0.0574(5) 0.4176(9) 0.3368(3) 0.0565(16) Uani 1 1 d . . . . .
H10A H 0.0554 0.4492 0.2888 0.085 Uiso 1 1 calc R U . . .
H10B H 0.0561 0.5277 0.3638 0.085 Uiso 1 1 calc R U . . .
H10C H -0.0027 0.3433 0.3434 0.085 Uiso 1 1 calc R U . . .
C11 C -0.1845(5) 0.2074(9) 0.1667(4) 0.066(2) Uani 1 1 d D . . . .
C12 C -0.0766(5) 0.2104(8) 0.1545(3) 0.0454(14) Uani 1 1 d . . . . .
C13 C -0.0358(4) 0.1933(7) 0.0936(3) 0.0446(14) Uani 1 1 d . . . . .
H13 H -0.0710 0.1699 0.0500 0.054 Uiso 1 1 calc R U . . .
C14 C 0.0683(4) 0.2186(7) 0.1116(3) 0.0358(11) Uani 1 1 d . . . . .
C15 C 0.1600(4) 0.2262(7) 0.0771(3) 0.0347(11) Uani 1 1 d . . . . .
C16 C 0.1811(5) 0.2103(8) 0.0109(3) 0.0431(13) Uani 1 1 d . . . . .
H16 H 0.1346 0.1871 -0.0285 0.052 Uiso 1 1 calc R U . . .
C17 C 0.2867(5) 0.2363(8) 0.0161(3) 0.0453(14) Uani 1 1 d . . . . .
C18 C 0.3556(6) 0.2366(12) -0.0373(3) 0.067(2) Uani 1 1 d D . . . .
N2 N 0.4042(4) 0.2154(7) 0.3202(3) 0.0471(13) Uani 0.588(5) 1 d D U P A 1
C3 C 0.5119(6) 0.1951(15) 0.3325(5) 0.051(2) Uani 0.588(5) 1 d D U P A 1
H3 H 0.5470 0.1441 0.3725 0.061 Uiso 0.588(5) 1 calc R U P A 1
C5 C 0.3140(6) 0.2154(7) 0.3568(3) 0.0537(15) Uani 0.588(5) 1 d D U P A 1
C6 C 0.3393(9) 0.1624(14) 0.4238(4) 0.046(2) Uani 0.588(5) 1 d D . P A 1
H6 H 0.4043 0.1160 0.4424 0.056 Uiso 0.588(5) 1 calc R U P A 1
C7 C 0.2560(8) 0.1874(13) 0.4587(6) 0.055(2) Uani 0.588(5) 1 d D . P A 1
H7 H 0.2565 0.1495 0.5044 0.066 Uiso 0.588(5) 1 calc R U P A 1
F1 F -0.2504(6) 0.1790(18) 0.1078(6) 0.114(4) Uani 0.588(5) 1 d . . P A 1
F2 F -0.2194(10) 0.3682(14) 0.1858(7) 0.110(4) Uani 0.588(5) 1 d D U P A 1
F3 F -0.2137(8) 0.0894(15) 0.2082(7) 0.099(4) Uani 0.588(5) 1 d . U P A 1
F4 F 0.401(4) 0.078(5) -0.0472(17) 0.088(7) Uani 0.588(5) 1 d . . P A 1
F5 F 0.4389(11) 0.3427(19) -0.0294(14) 0.105(6) Uani 0.588(5) 1 d . . P A 1
F6 F 0.311(2) 0.281(3) -0.0993(8) 0.078(5) Uani 0.588(5) 1 d . . P A 1
N2' N 0.3140(6) 0.2154(7) 0.3568(3) 0.0537(15) Uani 0.412(5) 1 d D . P A 2
C3' C 0.2725(9) 0.213(2) 0.4193(6) 0.051(2) Uani 0.412(5) 1 d D . P A 2
H3' H 0.3139 0.1714 0.4587 0.061 Uiso 0.412(5) 1 calc R U P A 2
C5' C 0.4042(4) 0.2154(7) 0.3202(3) 0.0471(13) Uani 0.412(5) 1 d D . P A 2
C6' C 0.4810(9) 0.1591(19) 0.3671(6) 0.046(2) Uani 0.412(5) 1 d D . P A 2
H6' H 0.4735 0.1164 0.4113 0.056 Uiso 0.412(5) 1 calc R U P A 2
C7' C 0.5714(12) 0.1753(19) 0.3389(6) 0.055(2) Uani 0.412(5) 1 d D . P A 2
H7' H 0.6357 0.1315 0.3599 0.066 Uiso 0.412(5) 1 calc R U P A 2
F1' F -0.2307(9) 0.058(3) 0.1409(9) 0.114(4) Uani 0.412(5) 1 d . . P A 2
F2' F -0.2380(15) 0.351(2) 0.1452(11) 0.110(4) Uani 0.412(5) 1 d D . P A 2
F3' F -0.1947(12) 0.191(2) 0.2349(11) 0.099(4) Uani 0.412(5) 1 d . . P A 2
F4' F 0.418(6) 0.091(8) -0.031(3) 0.088(7) Uani 0.412(5) 1 d D . P A 2
F5' F 0.4022(19) 0.397(2) -0.035(2) 0.105(6) Uani 0.412(5) 1 d D . P A 2
F6' F 0.297(3) 0.218(5) -0.0970(11) 0.078(5) Uani 0.412(5) 1 d D . P A 2
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 79.1(2) . .
C4 Pt N6 173.0(2) . .
C1 Pt N6 101.3(2) . .
C4 Pt N5 102.1(2) . .
C1 Pt N5 171.76(19) . .
N6 Pt N5 76.41(18) . .
C1 N1 C2 115.5(5) . .
C1 N1 C9 124.5(5) . .
C2 N1 C9 119.8(5) . .
C4 N3 C8 117.1(6) . .
C4 N3 C10 124.4(5) . .
C8 N3 C10 118.3(5) . .
C12 N4 N5 105.3(5) . .
C14 N5 N4 109.6(4) . .
C14 N5 Pt 116.9(4) . .
N4 N5 Pt 133.5(4) . .
C15 N6 N7 109.5(4) . .
C15 N6 Pt 118.1(4) . .
N7 N6 Pt 132.4(4) . .
C17 N7 N6 104.9(5) . .
N1 C1 C5' 106.8(5) . .
N1 C1 N2 106.8(5) . .
N1 C1 Pt 138.9(4) . .
C5' C1 Pt 113.9(4) . .
N2 C1 Pt 113.9(4) . .
C7' C2 N1 133.5(8) . .
N1 C2 C3 100.5(6) . .
N3 C4 N2' 110.4(5) . .
N3 C4 C5 110.4(5) . .
N3 C4 Pt 136.0(5) . .
N2' C4 Pt 113.4(4) . .
C5 C4 Pt 113.4(4) . .
N3 C8 C7 130.6(8) . .
N3 C8 C3' 94.9(7) . .
F2' C11 F1' 110.4(13) . .
F3 C11 F2 106.7(10) . .
F2' C11 F3' 106.5(13) . .
F1' C11 F3' 102.1(11) . .
F3 C11 F1 103.6(9) . .
F2 C11 F1 100.1(8) . .
F3 C11 C12 118.7(7) . .
F2' C11 C12 114.8(11) . .
F1' C11 C12 110.5(8) . .
F2 C11 C12 113.4(8) . .
F3' C11 C12 111.7(8) . .
F1 C11 C12 112.3(7) . .
N4 C12 C13 112.8(5) . .
N4 C12 C11 118.7(6) . .
C13 C12 C11 128.4(6) . .
C14 C13 C12 103.1(5) . .
N5 C14 C13 109.1(5) . .
N5 C14 C15 114.3(5) . .
C13 C14 C15 136.6(5) . .
N6 C15 C16 110.1(5) . .
N6 C15 C14 114.3(5) . .
C16 C15 C14 135.6(5) . .
C15 C16 C17 102.9(5) . .
N7 C17 C16 112.6(5) . .
N7 C17 C18 118.1(6) . .
C16 C17 C18 129.3(6) . .
F5 C18 F6 102.8(15) . .
F5 C18 F4 100(3) . .
F6 C18 F4 103(2) . .
F5' C18 F6' 109(2) . .
F5' C18 F4' 116(4) . .
F6' C18 F4' 106(3) . .
F5 C18 C17 118.2(11) . .
F5' C18 C17 107.0(13) . .
F6 C18 C17 115.5(14) . .
F4 C18 C17 115(3) . .
F6' C18 C17 107.6(19) . .
F4' C18 C17 110(4) . .
C1 N2 C3 105.7(6) . .
C1 N2 C5 113.4(5) . .
C3 N2 C5 139.7(6) . .
C2 C3 N2 111.3(7) . .
C6 C5 C4 135.5(8) . .
C6 C5 N2 111.3(7) . .
C4 C5 N2 112.9(5) . .
C7 C6 C5 109.5(9) . .
C6 C7 C8 116.4(10) . .
C4 N2' C3' 96.3(7) . .
C4 N2' C5' 112.9(5) . .
C3' N2' C5' 148.8(7) . .
C8 C3' N2' 121.1(10) . .
C6' C5' C1 142.7(8) . .
C6' C5' N2' 103.4(7) . .
C1 C5' N2' 113.4(5) . .
C5' C6' C7' 107.1(11) . .
C2 C7' C6' 113.8(12) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt C4 1.992(5) .
Pt C1 1.994(6) .
Pt N6 2.059(4) .
Pt N5 2.063(4) .
N1 C1 1.330(7) .
N1 C2 1.373(8) .
N1 C9 1.457(7) .
N3 C4 1.340(7) .
N3 C8 1.353(7) .
N3 C10 1.465(8) .
N4 C12 1.327(8) .
N4 N5 1.358(6) .
N5 C14 1.353(7) .
N6 C15 1.329(7) .
N6 N7 1.373(7) .
N7 C17 1.336(7) .
C1 C5' 1.367(7) .
C1 N2 1.367(7) .
C2 C7' 1.354(9) .
C2 C3 1.402(8) .
C4 N2' 1.395(9) .
C4 C5 1.395(9) .
C8 C7 1.374(8) .
C8 C3' 1.397(9) .
C11 F3 1.292(13) .
C11 F2' 1.320(9) .
C11 F1' 1.339(19) .
C11 F2 1.349(9) .
C11 F3' 1.38(2) .
C11 F1 1.387(12) .
C11 C12 1.455(9) .
C12 C13 1.385(9) .
C13 C14 1.377(8) .
C14 C15 1.446(8) .
C15 C16 1.382(7) .
C16 C17 1.383(9) .
C17 C18 1.467(9) .
C18 F5 1.338(16) .
C18 F5' 1.340(10) .
C18 F6 1.343(15) .
C18 F4 1.35(2) .
C18 F6' 1.347(10) .
C18 F4' 1.347(10) .
N2 C3 1.406(8) .
N2 C5 1.453(9) .
C5 C6 1.393(7) .
C6 C7 1.368(16) .
N2' C3' 1.412(9) .
N2' C5' 1.453(9) .
C5' C6' 1.355(8) .
C6' C7' 1.369(10) .
