#------------------------------------------------------------------------------
#$Date: 2020-03-29 00:14:55 +0200 (Sun, 29 Mar 2020) $
#$Revision: 249826 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/75/4517526.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_4517526
loop_
_publ_author_name
'Ko, Chang-Lun'
'Hung, Wen-Yi'
'Chen, Po-Ting'
'Wang, Tsai-Hui'
'Hsu, Hsiu-Fu'
'Liao, Jia-Ling'
'Ly, Kiet Tuong'
'Wang, Sheng Fu'
'Yu, Chang-Hung'
'Liu, Shih-Hung'
'Lee, Gene-Hsiang'
'Tai, Wun-Shan'
'Chou, Pi-Tai'
'Chi, Yun'
_publ_section_title
;
 Versatile Pt(II) Pyrazolate Complexes: Emission Tuning via Interplay of
 Chelate Designs and Stacking Assemblies.
;
_journal_name_full               'ACS applied materials & interfaces'
_journal_paper_doi               10.1021/acsami.9b23388
_journal_year                    2020
_chemical_formula_sum            'C19 H15 F6 N7 Pt'
_chemical_formula_weight         650.47
_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
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 93.5512(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.9498(2)
_cell_length_b                   9.2290(2)
_cell_length_c                   18.3551(4)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      27.49
_cell_measurement_theta_min      2.47
_cell_volume                     2020.40(7)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_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    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker D8 VENTURE'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0165
_diffrn_reflns_av_unetI/netI     0.0150
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15322
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.486
_diffrn_reflns_theta_min         2.719
_exptl_absorpt_coefficient_mu    7.023
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6046
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2016)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.138
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.209
_exptl_crystal_size_mid          0.114
_exptl_crystal_size_min          0.111
_refine_diff_density_max         0.950
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4622
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0173
_refine_ls_R_factor_gt           0.0154
_refine_ls_shift/su_max          0.005
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0121P)²+2.8685P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0333
_refine_ls_wR_factor_ref         0.0342
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4350
_reflns_number_total             4622
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am9b23388_si_002.cif
_cod_data_source_block           5
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4517526
_shelx_shelxl_version_number     2014/7
_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   0.322
_shelx_estimated_absorpt_t_max   0.509
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
Pt Pt 1.00994(2) 0.09414(2) 0.08522(2) 0.01209(3) Uani 1 1 d . . . . .
N1 N 1.06320(15) 0.2157(2) 0.00184(10) 0.0144(4) Uani 1 1 d . . . . .
N2 N 1.16622(15) 0.0241(2) 0.08257(10) 0.0156(4) Uani 1 1 d . . . . .
N3 N 1.22608(16) -0.0676(2) 0.12600(11) 0.0179(4) Uani 1 1 d . . . . .
N4 N 0.96240(15) -0.0236(2) 0.16962(10) 0.0151(4) Uani 1 1 d . . . . .
N5 N 0.83670(16) -0.0849(2) 0.24616(11) 0.0186(4) Uani 1 1 d . . . . .
N6 N 0.85151(15) 0.1658(2) 0.09354(10) 0.0149(4) Uani 1 1 d . . . . .
N7 N 0.78986(15) 0.2662(2) 0.05685(11) 0.0169(4) Uani 1 1 d . . . . .
C1 C 1.00107(19) 0.3138(3) -0.03657(13) 0.0184(5) Uani 1 1 d . . . . .
H1 H 0.9250 0.3279 -0.0259 0.022 Uiso 1 1 calc R U . . .
C2 C 1.0452(2) 0.3945(3) -0.09109(14) 0.0216(5) Uani 1 1 d . . . . .
H2 H 1.0002 0.4642 -0.1173 0.026 Uiso 1 1 calc R U . . .
C3 C 1.1558(2) 0.3732(3) -0.10732(14) 0.0241(5) Uani 1 1 d . . . . .
H3 H 1.1872 0.4280 -0.1448 0.029 Uiso 1 1 calc R U . . .
C4 C 1.2199(2) 0.2717(3) -0.06860(13) 0.0209(5) Uani 1 1 d . . . . .
H4 H 1.2956 0.2554 -0.0794 0.025 Uiso 1 1 calc R U . . .
C5 C 1.17260(19) 0.1934(3) -0.01365(12) 0.0163(5) Uani 1 1 d . . . . .
C6 C 1.22995(19) 0.0868(3) 0.03279(13) 0.0166(5) Uani 1 1 d . . . . .
C7 C 1.33819(19) 0.0331(3) 0.04348(13) 0.0199(5) Uani 1 1 d . . . . .
H7 H 1.4021 0.0554 0.0173 0.024 Uiso 1 1 calc R U . . .
C8 C 1.33018(19) -0.0613(3) 0.10195(14) 0.0197(5) Uani 1 1 d . . . . .
C9 C 1.4222(2) -0.1398(3) 0.14285(15) 0.0259(6) Uani 1 1 d . . . . .
C10 C 1.0102(2) -0.1250(3) 0.21615(13) 0.0200(5) Uani 1 1 d . . . . .
H10 H 1.0842 -0.1620 0.2152 0.024 Uiso 1 1 calc R U . . .
C11 C 0.9332(2) -0.1634(3) 0.26407(13) 0.0206(5) Uani 1 1 d . . . . .
H11 H 0.9436 -0.2316 0.3027 0.025 Uiso 1 1 calc R U . . .
C12 C 0.85715(18) -0.0015(3) 0.18875(12) 0.0158(5) Uani 1 1 d . . . . .
C13 C 0.79230(19) 0.1057(2) 0.14732(12) 0.0155(4) Uani 1 1 d . . . . .
C14 C 0.68734(19) 0.1693(3) 0.14569(13) 0.0187(5) Uani 1 1 d . . . . .
H14 H 0.6275 0.1503 0.1760 0.022 Uiso 1 1 calc R U . . .
C15 C 0.69125(19) 0.2681(3) 0.08851(13) 0.0189(5) Uani 1 1 d . . . . .
C16 C 0.6008(2) 0.3688(3) 0.06304(15) 0.0244(6) Uani 1 1 d . . . . .
C17 C 0.7310(2) -0.0941(3) 0.28426(13) 0.0208(5) Uani 1 1 d . . . . .
H17 H 0.6761 -0.0242 0.2606 0.025 Uiso 1 1 calc R U . . .
C18 C 0.7530(2) -0.0498(3) 0.36373(14) 0.0303(6) Uani 1 1 d . . . . .
H18A H 0.8086 -0.1151 0.3875 0.045 Uiso 1 1 calc R U . . .
H18B H 0.6830 -0.0554 0.3888 0.045 Uiso 1 1 calc R U . . .
H18C H 0.7815 0.0498 0.3661 0.045 Uiso 1 1 calc R U . . .
C19 C 0.6820(2) -0.2455(3) 0.27623(15) 0.0291(6) Uani 1 1 d . . . . .
H19A H 0.6678 -0.2682 0.2243 0.044 Uiso 1 1 calc R U . . .
H19B H 0.6114 -0.2500 0.3006 0.044 Uiso 1 1 calc R U . . .
H19C H 0.7350 -0.3159 0.2986 0.044 Uiso 1 1 calc R U . . .
F1 F 1.39555(15) -0.2706(2) 0.16464(12) 0.0496(5) Uani 1 1 d . . . . .
F2 F 1.45839(17) -0.0699(2) 0.20394(12) 0.0577(6) Uani 1 1 d . . . . .
F3 F 1.51275(15) -0.1517(3) 0.10466(12) 0.0611(7) Uani 1 1 d . . . . .
F4 F 0.58967(17) 0.4798(2) 0.10983(12) 0.0575(6) Uani 1 1 d . . . . .
F5 F 0.50135(13) 0.3060(2) 0.05901(13) 0.0530(6) Uani 1 1 d . . . . .
F6 F 0.61805(17) 0.4308(3) 0.00075(12) 0.0681(8) 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'
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
_geom_angle_publ_flag
N2 Pt N4 98.92(8) . . ?
N2 Pt N6 177.07(7) . . ?
N4 Pt N6 78.88(8) . . ?
N2 Pt N1 79.73(8) . . ?
N4 Pt N1 177.93(7) . . ?
N6 Pt N1 102.42(8) . . ?
C1 N1 C5 119.7(2) . . ?
C1 N1 Pt 125.38(15) . . ?
C5 N1 Pt 114.89(15) . . ?
N3 N2 C6 111.69(19) . . ?
N3 N2 Pt 131.42(15) . . ?
C6 N2 Pt 116.60(16) . . ?
N2 N3 C8 104.34(19) . . ?
C12 N4 C10 107.60(19) . . ?
C12 N4 Pt 115.78(15) . . ?
C10 N4 Pt 136.62(16) . . ?
C12 N5 C11 107.33(19) . . ?
C12 N5 C17 127.3(2) . . ?
C11 N5 C17 125.4(2) . . ?
N7 N6 C13 110.51(18) . . ?
N7 N6 Pt 132.65(15) . . ?
C13 N6 Pt 116.83(15) . . ?
N6 N7 C15 105.13(18) . . ?
N1 C1 C2 121.4(2) . . ?
C1 C2 C3 119.5(2) . . ?
C4 C3 C2 119.5(2) . . ?
C3 C4 C5 119.3(2) . . ?
N1 C5 C4 120.6(2) . . ?
N1 C5 C6 113.8(2) . . ?
C4 C5 C6 125.6(2) . . ?
N2 C6 C7 108.1(2) . . ?
N2 C6 C5 115.0(2) . . ?
C7 C6 C5 136.9(2) . . ?
C6 C7 C8 103.0(2) . . ?
N3 C8 C7 112.9(2) . . ?
N3 C8 C9 119.0(2) . . ?
C7 C8 C9 127.8(2) . . ?
F1 C9 F3 107.7(2) . . ?
F1 C9 F2 105.0(2) . . ?
F3 C9 F2 104.5(2) . . ?
F1 C9 C8 114.6(2) . . ?
F3 C9 C8 112.1(2) . . ?
F2 C9 C8 112.3(2) . . ?
C11 C10 N4 108.0(2) . . ?
C10 C11 N5 107.3(2) . . ?
N5 C12 N4 109.7(2) . . ?
N5 C12 C13 133.6(2) . . ?
N4 C12 C13 116.6(2) . . ?
N6 C13 C14 108.8(2) . . ?
N6 C13 C12 111.92(19) . . ?
C14 C13 C12 139.3(2) . . ?
C13 C14 C15 102.8(2) . . ?
N7 C15 C14 112.8(2) . . ?
N7 C15 C16 120.9(2) . . ?
C14 C15 C16 126.3(2) . . ?
F6 C16 F5 109.5(2) . . ?
F6 C16 F4 104.6(2) . . ?
F5 C16 F4 104.2(2) . . ?
F6 C16 C15 113.6(2) . . ?
F5 C16 C15 112.3(2) . . ?
F4 C16 C15 112.0(2) . . ?
N5 C17 C19 110.0(2) . . ?
N5 C17 C18 109.5(2) . . ?
C19 C17 C18 112.5(2) . . ?
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
Pt N2 1.9797(18) . ?
Pt N4 2.0033(19) . ?
Pt N6 2.0200(18) . ?
Pt N1 2.0314(19) . ?
N1 C1 1.343(3) . ?
N1 C5 1.370(3) . ?
N2 N3 1.339(3) . ?
N2 C6 1.355(3) . ?
N3 C8 1.347(3) . ?
N4 C12 1.342(3) . ?
N4 C10 1.367(3) . ?
N5 C12 1.340(3) . ?
N5 C11 1.384(3) . ?
N5 C17 1.484(3) . ?
N6 N7 1.339(3) . ?
N6 C13 1.367(3) . ?
N7 C15 1.346(3) . ?
C1 C2 1.378(3) . ?
C2 C3 1.387(3) . ?
C3 C4 1.379(4) . ?
C4 C5 1.389(3) . ?
C5 C6 1.447(3) . ?
C6 C7 1.388(3) . ?
C7 C8 1.391(3) . ?
C8 C9 1.481(3) . ?
C9 F1 1.317(3) . ?
C9 F3 1.330(3) . ?
C9 F2 1.342(3) . ?
C10 C11 1.359(3) . ?
C12 C13 1.444(3) . ?
C13 C14 1.383(3) . ?
C14 C15 1.393(3) . ?
C15 C16 1.479(3) . ?
C16 F6 1.306(3) . ?
C16 F5 1.321(3) . ?
C16 F4 1.349(3) . ?
C17 C19 1.518(4) . ?
C17 C18 1.522(4) . ?
