#------------------------------------------------------------------------------
#$Date: 2016-03-25 13:49:25 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179865 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/61/7016180.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_7016180
loop_
_publ_author_name
'Wen, Hui-Min'
'Wu, Yu-Hui'
'Xu, Liang-Jin'
'Zhang, Li-Yi'
'Chen, Chang-Neng'
'Chen, Zhong-Ning'
_publ_section_title
;
 Luminescent square-planar platinum(ii) complexes with tridentate
 3-bis(2-pyridylimino)isoindoline and monodentate N-heterocyclic
 ligands.
;
_journal_issue                   26
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6929
_journal_page_last               6938
_journal_paper_doi               10.1039/c1dt10385g
_journal_volume                  40
_journal_year                    2011
_chemical_formula_sum            'C23 H17 F6 N6 P Pt'
_chemical_formula_weight         717.49
_chemical_name_systematic
;
?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 96.6600(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.366(3)
_cell_length_b                   8.354(2)
_cell_length_c                   26.570(7)
_cell_measurement_reflns_used    5647
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4797
_cell_measurement_theta_min      3.0852
_cell_volume                     2285.4(10)
_computing_cell_refinement       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_collection       'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_data_reduction        'CrystalClear (Rigaku/MSC Inc., 2005)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 28.5714
_diffrn_measured_fraction_theta_full 0.981
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Saturn 70 CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0428
_diffrn_reflns_av_sigmaI/netI    0.0400
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            13811
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         3.14
_exptl_absorpt_coefficient_mu    6.286
_exptl_absorpt_correction_T_max  0.533
_exptl_absorpt_correction_T_min  0.148
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    2.085
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Prism
_exptl_crystal_F_000             1376
_exptl_crystal_size_max          0.1000
_exptl_crystal_size_mid          0.1000
_exptl_crystal_size_min          0.1000
_refine_diff_density_max         2.267
_refine_diff_density_min         -2.019
_refine_diff_density_rms         0.159
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     334
_refine_ls_number_reflns         3945
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0435
_refine_ls_R_factor_gt           0.0387
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0900P)²+0.0100P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1126
_refine_ls_wR_factor_ref         0.1191
_reflns_number_gt                3562
_reflns_number_total             3945
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c1dt10385g.txt
_cod_data_source_block           3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        2285.3(11)
_cod_original_sg_symbol_H-M      P21/n
_cod_database_code               7016180
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.52811(2) 0.79711(3) 0.075528(8) 0.02378(14) Uani 1 1 d . . .
P1 P 0.98719(19) 0.6378(2) 0.18169(9) 0.0467(5) Uani 1 1 d . . .
F1 F 1.0868(9) 0.7332(12) 0.1585(4) 0.130(4) Uani 1 1 d . . .
F2 F 0.8936(9) 0.7794(9) 0.1932(4) 0.120(3) Uani 1 1 d . . .
F3 F 0.9113(8) 0.5750(12) 0.1343(3) 0.129(3) Uani 1 1 d . . .
F4 F 0.8987(10) 0.5266(11) 0.2134(3) 0.140(4) Uani 1 1 d . . .
F5 F 1.0832(8) 0.4948(10) 0.1809(3) 0.131(3) Uani 1 1 d . . .
F6 F 1.0614(8) 0.6882(10) 0.2365(3) 0.112(3) Uani 1 1 d . . .
N1 N 0.6590(5) 0.9569(6) 0.11048(19) 0.0295(11) Uani 1 1 d . . .
N2 N 0.7760(5) 1.0079(7) 0.0376(2) 0.0362(13) Uani 1 1 d . . .
N3 N 0.5889(5) 0.8467(7) 0.00975(19) 0.0272(11) Uani 1 1 d . . .
N4 N 0.4480(5) 0.6753(7) -0.0452(2) 0.0313(12) Uani 1 1 d . . .
N5 N 0.3795(5) 0.6607(6) 0.0395(2) 0.0284(11) Uani 1 1 d . . .
N6 N 0.4936(6) 0.7131(6) 0.1449(2) 0.0281(13) Uani 1 1 d . . .
C1 C 0.6467(6) 1.0053(9) 0.1579(3) 0.0377(15) Uani 1 1 d . . .
H1 H 0.5821 0.9575 0.1742 0.045 Uiso 1 1 calc R . .
C2 C 0.7213(7) 1.1186(9) 0.1838(3) 0.0425(17) Uani 1 1 d . . .
H2 H 0.7084 1.1450 0.2169 0.051 Uiso 1 1 calc R . .
C3 C 0.8159(8) 1.1932(8) 0.1605(3) 0.046(2) Uani 1 1 d . . .
H3 H 0.8678 1.2721 0.1772 0.055 Uiso 1 1 calc R . .
C4 C 0.8324(7) 1.1489(9) 0.1118(3) 0.0423(17) Uani 1 1 d . . .
H4 H 0.8978 1.1960 0.0957 0.051 Uiso 1 1 calc R . .
C5 C 0.7519(6) 1.0340(7) 0.0863(3) 0.0349(15) Uani 1 1 d . . .
C6 C 0.7009(6) 0.9274(8) 0.0039(3) 0.0350(15) Uani 1 1 d . . .
C7 C 0.7295(7) 0.9074(9) -0.0480(3) 0.0394(16) Uani 1 1 d . . .
C8 C 0.8348(8) 0.9631(10) -0.0722(3) 0.0491(19) Uani 1 1 d . . .
H8 H 0.9012 1.0249 -0.0556 0.059 Uiso 1 1 calc R . .
C9 C 0.8323(8) 0.9190(11) -0.1227(3) 0.053(2) Uani 1 1 d . . .
H9 H 0.8989 0.9538 -0.1406 0.063 Uiso 1 1 calc R . .
C10 C 0.7344(9) 0.8249(11) -0.1473(3) 0.054(2) Uani 1 1 d . . .
H10 H 0.7386 0.7962 -0.1809 0.065 Uiso 1 1 calc R . .
C11 C 0.6301(8) 0.7722(9) -0.1232(3) 0.0415(17) Uani 1 1 d . . .
H11 H 0.5634 0.7109 -0.1399 0.050 Uiso 1 1 calc R . .
C12 C 0.6309(7) 0.8158(8) -0.0731(3) 0.0360(16) Uani 1 1 d . . .
C13 C 0.5454(7) 0.7710(8) -0.0350(2) 0.0306(15) Uani 1 1 d . . .
C14 C 0.3672(6) 0.6257(8) -0.0112(2) 0.0301(14) Uani 1 1 d . . .
C15 C 0.2626(6) 0.5285(8) -0.0322(3) 0.0353(16) Uani 1 1 d . . .
H15 H 0.2564 0.5022 -0.0664 0.042 Uiso 1 1 calc R . .
C16 C 0.1706(6) 0.4721(8) -0.0039(3) 0.0368(15) Uani 1 1 d . . .
H16 H 0.1026 0.4083 -0.0183 0.044 Uiso 1 1 calc R . .
C17 C 0.1822(6) 0.5129(8) 0.0465(3) 0.0363(15) Uani 1 1 d . . .
H17 H 0.1208 0.4781 0.0669 0.044 Uiso 1 1 calc R . .
C18 C 0.2847(6) 0.6052(8) 0.0664(2) 0.0325(14) Uani 1 1 d . . .
H18 H 0.2900 0.6318 0.1006 0.039 Uiso 1 1 calc R . .
C19 C 0.3996(8) 0.7726(11) 0.1720(3) 0.0418(18) Uani 1 1 d . . .
H19 H 0.3480 0.8568 0.1585 0.050 Uiso 1 1 calc R . .
C20 C 0.3791(8) 0.7116(11) 0.2185(3) 0.048(2) Uani 1 1 d . . .
H20 H 0.3151 0.7545 0.2363 0.058 Uiso 1 1 calc R . .
C21 C 0.4550(8) 0.5854(11) 0.2384(3) 0.053(2) Uani 1 1 d . . .
H21 H 0.4412 0.5388 0.2691 0.064 Uiso 1 1 calc R . .
C22 C 0.5517(9) 0.5310(9) 0.2113(3) 0.053(2) Uani 1 1 d . . .
H22 H 0.6080 0.4511 0.2247 0.063 Uiso 1 1 calc R . .
C23 C 0.5649(7) 0.5938(9) 0.1650(3) 0.0394(16) Uani 1 1 d . . .
H23 H 0.6274 0.5504 0.1465 0.047 Uiso 1 1 calc R . .
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'
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'
F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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'
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
N3 Pt1 N6 168.7(2) . . ?
N3 Pt1 N1 90.1(2) . . ?
N6 Pt1 N1 89.5(2) . . ?
N3 Pt1 N5 90.2(2) . . ?
N6 Pt1 N5 91.7(2) . . ?
N1 Pt1 N5 172.6(2) . . ?
F1 P1 F3 99.3(5) . . ?
F1 P1 F5 86.0(6) . . ?
F3 P1 F5 89.7(5) . . ?
F1 P1 F2 98.6(6) . . ?
F3 P1 F2 98.6(5) . . ?
F5 P1 F2 169.7(5) . . ?
F1 P1 F4 170.8(6) . . ?
F3 P1 F4 87.8(5) . . ?
F5 P1 F4 88.2(5) . . ?
F2 P1 F4 86.1(5) . . ?
F1 P1 F6 87.3(5) . . ?
F3 P1 F6 173.0(5) . . ?
F5 P1 F6 88.5(4) . . ?
F2 P1 F6 82.6(4) . . ?
F4 P1 F6 85.4(5) . . ?
C1 N1 C5 116.3(6) . . ?
C1 N1 Pt1 119.5(5) . . ?
C5 N1 Pt1 123.8(4) . . ?
C6 N2 C5 125.0(6) . . ?
C6 N3 C13 109.1(6) . . ?
C6 N3 Pt1 124.6(5) . . ?
C13 N3 Pt1 124.3(5) . . ?
C13 N4 C14 125.1(6) . . ?
C18 N5 C14 117.0(5) . . ?
C18 N5 Pt1 119.3(4) . . ?
C14 N5 Pt1 123.7(4) . . ?
C23 N6 C19 117.6(6) . . ?
C23 N6 Pt1 118.4(5) . . ?
C19 N6 Pt1 124.0(5) . . ?
N1 C1 C2 125.2(7) . . ?
N1 C1 H1 117.4 . . ?
C2 C1 H1 117.4 . . ?
C1 C2 C3 118.9(7) . . ?
C1 C2 H2 120.6 . . ?
C3 C2 H2 120.6 . . ?
C2 C3 C4 118.5(7) . . ?
C2 C3 H3 120.8 . . ?
C4 C3 H3 120.8 . . ?
C3 C4 C5 120.6(7) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
N2 C5 N1 125.6(6) . . ?
N2 C5 C4 114.0(6) . . ?
N1 C5 C4 120.5(7) . . ?
N2 C6 N3 128.7(6) . . ?
N2 C6 C7 122.6(6) . . ?
N3 C6 C7 108.7(6) . . ?
C12 C7 C8 122.0(7) . . ?
C12 C7 C6 107.5(6) . . ?
C8 C7 C6 130.5(7) . . ?
C9 C8 C7 115.2(8) . . ?
C9 C8 H8 122.4 . . ?
C7 C8 H8 122.4 . . ?
C10 C9 C8 122.5(8) . . ?
C10 C9 H9 118.7 . . ?
C8 C9 H9 118.7 . . ?
C9 C10 C11 121.8(8) . . ?
C9 C10 H10 119.1 . . ?
C11 C10 H10 119.1 . . ?
C12 C11 C10 116.3(8) . . ?
C12 C11 H11 121.8 . . ?
C10 C11 H11 121.8 . . ?
C11 C12 C7 122.2(7) . . ?
C11 C12 C13 131.3(7) . . ?
C7 C12 C13 106.3(6) . . ?
N4 C13 N3 129.4(6) . . ?
N4 C13 C12 122.3(6) . . ?
N3 C13 C12 108.3(6) . . ?
N4 C14 N5 126.2(6) . . ?
N4 C14 C15 114.5(6) . . ?
N5 C14 C15 119.3(6) . . ?
C16 C15 C14 122.2(6) . . ?
C16 C15 H15 118.9 . . ?
C14 C15 H15 118.9 . . ?
C15 C16 C17 117.6(6) . . ?
C15 C16 H16 121.2 . . ?
C17 C16 H16 121.2 . . ?
C18 C17 C16 119.6(6) . . ?
C18 C17 H17 120.2 . . ?
C16 C17 H17 120.2 . . ?
N5 C18 C17 124.2(6) . . ?
N5 C18 H18 117.9 . . ?
C17 C18 H18 117.9 . . ?
N6 C19 C20 122.0(8) . . ?
N6 C19 H19 119.0 . . ?
C20 C19 H19 119.0 . . ?
C19 C20 C21 119.0(8) . . ?
C19 C20 H20 120.5 . . ?
C21 C20 H20 120.5 . . ?
C22 C21 C20 117.9(7) . . ?
C22 C21 H21 121.0 . . ?
C20 C21 H21 121.0 . . ?
C23 C22 C21 120.1(8) . . ?
C23 C22 H22 119.9 . . ?
C21 C22 H22 119.9 . . ?
N6 C23 C22 123.2(7) . . ?
N6 C23 H23 118.4 . . ?
C22 C23 H23 118.4 . . ?
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 N3 1.970(5) . ?
Pt1 N6 2.043(6) . ?
Pt1 N1 2.048(5) . ?
Pt1 N5 2.061(5) . ?
P1 F1 1.492(7) . ?
P1 F3 1.499(7) . ?
P1 F5 1.557(7) . ?
P1 F2 1.581(7) . ?
P1 F4 1.610(8) . ?
P1 F6 1.621(8) . ?
N1 C1 1.342(9) . ?
N1 C5 1.378(9) . ?
N2 C6 1.302(9) . ?
N2 C5 1.365(9) . ?
N3 C6 1.367(8) . ?
N3 C13 1.376(9) . ?
N4 C13 1.292(9) . ?
N4 C14 1.365(9) . ?
N5 C18 1.363(8) . ?
N5 C14 1.369(8) . ?
N6 C23 1.316(9) . ?
N6 C19 1.369(10) . ?
C1 C2 1.358(10) . ?
C1 H1 0.9300 . ?
C2 C3 1.370(12) . ?
C2 H2 0.9300 . ?
C3 C4 1.374(12) . ?
C3 H3 0.9300 . ?
C4 C5 1.395(10) . ?
C4 H4 0.9300 . ?
C6 C7 1.453(10) . ?
C7 C12 1.384(11) . ?
C7 C8 1.410(10) . ?
C8 C9 1.387(11) . ?
C8 H8 0.9300 . ?
C9 C10 1.387(13) . ?
C9 H9 0.9300 . ?
C10 C11 1.392(12) . ?
C10 H10 0.9300 . ?
C11 C12 1.379(11) . ?
C11 H11 0.9300 . ?
C12 C13 1.468(10) . ?
C14 C15 1.417(9) . ?
C15 C16 1.364(10) . ?
C15 H15 0.9300 . ?
C16 C17 1.373(10) . ?
C16 H16 0.9300 . ?
C17 C18 1.369(9) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 C20 1.377(12) . ?
C19 H19 0.9300 . ?
C20 C21 1.383(13) . ?
C20 H20 0.9300 . ?
C21 C22 1.378(12) . ?
C21 H21 0.9300 . ?
C22 C23 1.359(10) . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
