#------------------------------------------------------------------------------
#$Date: 2020-11-05 10:56:28 +0200 (Thu, 05 Nov 2020) $
#$Revision: 258736 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/31/49/4314996.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_4314996
loop_
_publ_author_name
'Hui-Min Wen'
'Yu-Hui Wu'
'Yang Fan'
'Li-Yi Zhang'
'Chang-Neng Chen'
'Zhong-Ning Chen'
_publ_section_title
;
 Spectroscopic and Luminescence Studies on Square-Planar Platinum(II)
 Complexes with Anionic Tridentate 3-Bis(2-pyridylimino)isoindoline
 Derivatives
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              2210
_journal_page_last               2221
_journal_paper_doi               10.1021/ic902019s
_journal_volume                  49
_journal_year                    2010
_chemical_formula_sum            'C28 H18 Cl N7 Pt'
_chemical_formula_weight         683.03
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                74.412(16)
_cell_angle_beta                 74.060(16)
_cell_angle_gamma                79.089(15)
_cell_formula_units_Z            2
_cell_length_a                   8.591(4)
_cell_length_b                   9.782(4)
_cell_length_c                   15.367(6)
_cell_measurement_temperature    293(2)
_cell_volume                     1186.7(9)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0505
_diffrn_reflns_av_sigmaI/netI    0.0669
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8804
_diffrn_reflns_theta_full        27.41
_diffrn_reflns_theta_max         27.41
_diffrn_reflns_theta_min         2.18
_exptl_absorpt_coefficient_mu    6.058
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.1347
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.911
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             660
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.60
_exptl_crystal_size_min          0.40
_refine_diff_density_max         3.591
_refine_diff_density_min         -2.931
_refine_diff_density_rms         0.242
_refine_ls_extinction_coef       0.0166(13)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     335
_refine_ls_number_reflns         5348
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0575
_refine_ls_R_factor_gt           0.0537
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0955P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1424
_refine_ls_wR_factor_ref         0.1480
_reflns_number_gt                4924
_reflns_number_total             5348
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic902019s_si_001_1.cif
_cod_data_source_block           Complex_3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'Multi-scan' changed to
'multi-scan' according to the built-in table from CIF Core dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

2020-11-04
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C56 H36 Cl2 N14 Pt2'
_cod_original_formula_weight         1366.07
_cod_original_formula_units_Z            1
_cod_database_code               4314996
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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
Pt Pt 0.97134(3) 0.58386(2) -0.154746(14) 0.03348(15) Uani 1 1 d . . .
Cl Cl 1.1266(3) 0.6764(3) -0.30271(14) 0.0561(5) Uani 1 1 d . . .
N1 N 0.8704(8) 0.7866(6) -0.1467(4) 0.0341(12) Uani 1 1 d . . .
N2 N 0.6287(8) 0.7257(6) -0.0247(4) 0.0384(12) Uani 1 1 d . . .
N3 N 0.8154(7) 0.5089(6) -0.0376(4) 0.0339(12) Uani 1 1 d . . .
N4 N 0.9163(8) 0.2586(6) -0.0099(4) 0.0396(13) Uani 1 1 d . . .
N5 N 1.0859(8) 0.3801(7) -0.1537(4) 0.0372(13) Uani 1 1 d . . .
N6 N 0.4790(7) 0.5373(6) 0.1571(4) 0.0379(12) Uani 1 1 d . . .
N7 N 0.6365(8) 0.2530(6) 0.1627(4) 0.0380(13) Uani 1 1 d . . .
C1 C 0.9563(10) 0.8990(8) -0.1946(6) 0.0490(18) Uani 1 1 d . . .
H1A H 1.0654 0.8789 -0.2237 0.059 Uiso 1 1 calc R . .
C2 C 0.8911(11) 1.0396(9) -0.2023(6) 0.058(2) Uani 1 1 d . . .
H2A H 0.9558 1.1113 -0.2361 0.070 Uiso 1 1 calc R . .
C3 C 0.7295(12) 1.0754(9) -0.1599(7) 0.057(2) Uani 1 1 d . . .
H3A H 0.6807 1.1698 -0.1683 0.069 Uiso 1 1 calc R . .
C4 C 0.6431(12) 0.9625(9) -0.1038(6) 0.050(2) Uani 1 1 d . . .
H4A H 0.5353 0.9826 -0.0724 0.060 Uiso 1 1 calc R . .
C5 C 0.7156(10) 0.8200(8) -0.0939(5) 0.0359(14) Uani 1 1 d . . .
C6 C 0.6797(8) 0.5925(7) 0.0023(4) 0.0359(13) Uani 1 1 d . . .
C7 C 0.5972(9) 0.4996(7) 0.0878(5) 0.0358(14) Uani 1 1 d . . .
C8 C 0.6794(9) 0.3637(7) 0.0928(5) 0.0368(14) Uani 1 1 d . . .
C9 C 0.8167(8) 0.3697(7) 0.0097(4) 0.0361(13) Uani 1 1 d . . .
C10 C 1.0465(9) 0.2617(7) -0.0859(5) 0.0397(15) Uani 1 1 d . . .
C11 C 1.1425(10) 0.1302(9) -0.0894(6) 0.0519(18) Uani 1 1 d . . .
H11A H 1.1148 0.0519 -0.0409 0.062 Uiso 1 1 calc R . .
C12 C 1.2725(11) 0.1107(10) -0.1590(8) 0.060(2) Uani 1 1 d . . .
H12A H 1.3292 0.0204 -0.1618 0.072 Uiso 1 1 calc R . .
C13 C 1.3190(14) 0.2330(11) -0.2275(8) 0.068(3) Uani 1 1 d . . .
H13A H 1.4131 0.2275 -0.2747 0.082 Uiso 1 1 calc R . .
C14 C 1.2231(14) 0.3593(11) -0.2232(8) 0.064(3) Uani 1 1 d . . .
H14A H 1.2522 0.4383 -0.2708 0.077 Uiso 1 1 calc R . .
C15 C 0.4423(9) 0.4312(8) 0.2328(5) 0.0395(15) Uani 1 1 d . . .
C16 C 0.5111(9) 0.2870(8) 0.2319(5) 0.0379(15) Uani 1 1 d . . .
C17 C 0.3389(9) 0.4789(8) 0.3160(5) 0.0395(14) Uani 1 1 d . . .
C18 C 0.2002(11) 0.5760(9) 0.3105(6) 0.0500(19) Uani 1 1 d . . .
H18A H 0.1668 0.6055 0.2549 0.060 Uiso 1 1 calc R . .
C19 C 0.1101(12) 0.6300(10) 0.3865(7) 0.067(3) Uani 1 1 d . . .
H19A H 0.0155 0.6936 0.3827 0.080 Uiso 1 1 calc R . .
C20 C 0.1630(14) 0.5881(10) 0.4676(6) 0.065(3) Uani 1 1 d . . .
H20A H 0.1042 0.6253 0.5185 0.078 Uiso 1 1 calc R . .
C21 C 0.3024(13) 0.4913(12) 0.4752(6) 0.064(2) Uani 1 1 d . . .
H21A H 0.3377 0.4647 0.5301 0.077 Uiso 1 1 calc R . .
C22 C 0.3878(10) 0.4351(9) 0.3991(5) 0.0510(18) Uani 1 1 d . . .
H22A H 0.4788 0.3674 0.4040 0.061 Uiso 1 1 calc R . .
C23 C 0.4504(11) 0.1647(9) 0.3084(5) 0.0432(16) Uani 1 1 d . . .
C24 C 0.2840(11) 0.1615(10) 0.3414(6) 0.0538(19) Uani 1 1 d . . .
H24A H 0.2115 0.2381 0.3196 0.065 Uiso 1 1 calc R . .
C25 C 0.2260(15) 0.0423(13) 0.4076(7) 0.076(3) Uani 1 1 d . . .
H25A H 0.1144 0.0370 0.4275 0.091 Uiso 1 1 calc R . .
C26 C 0.3331(17) -0.0675(12) 0.4437(7) 0.077(3) Uani 1 1 d . . .
H26A H 0.2933 -0.1439 0.4905 0.093 Uiso 1 1 calc R . .
C27 C 0.4987(15) -0.0648(10) 0.4109(7) 0.070(3) Uani 1 1 d . . .
H27A H 0.5708 -0.1409 0.4337 0.084 Uiso 1 1 calc R . .
C28 C 0.5581(13) 0.0529(9) 0.3432(6) 0.056(2) Uani 1 1 d . . .
H28A H 0.6700 0.0560 0.3216 0.068 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'
Cl Cl 0.1484 0.1585 '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'
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 Pt N1 89.9(2) . . ?
N3 Pt N5 89.2(2) . . ?
N1 Pt N5 174.3(2) . . ?
N3 Pt Cl 172.28(17) . . ?
N1 Pt Cl 88.59(18) . . ?
N5 Pt Cl 93.01(18) . . ?
C1 N1 C5 116.4(6) . . ?
C1 N1 Pt 120.1(5) . . ?
C5 N1 Pt 123.5(5) . . ?
C6 N2 C5 124.7(6) . . ?
C9 N3 C6 111.0(6) . . ?
C9 N3 Pt 125.8(4) . . ?
C6 N3 Pt 123.0(5) . . ?
C9 N4 C10 124.9(6) . . ?
C10 N5 C14 115.5(7) . . ?
C10 N5 Pt 125.7(5) . . ?
C14 N5 Pt 118.6(6) . . ?
C7 N6 C15 114.9(6) . . ?
C8 N7 C16 114.2(6) . . ?
N1 C1 C2 123.9(8) . . ?
N1 C1 H1A 118.0 . . ?
C2 C1 H1A 118.0 . . ?
C1 C2 C3 120.3(8) . . ?
C1 C2 H2A 119.8 . . ?
C3 C2 H2A 119.8 . . ?
C2 C3 C4 116.7(8) . . ?
C2 C3 H3A 121.6 . . ?
C4 C3 H3A 121.6 . . ?
C3 C4 C5 121.4(8) . . ?
C3 C4 H4A 119.3 . . ?
C5 C4 H4A 119.3 . . ?
N2 C5 N1 125.0(6) . . ?
N2 C5 C4 114.5(7) . . ?
N1 C5 C4 120.3(7) . . ?
N2 C6 N3 130.1(6) . . ?
N2 C6 C7 123.3(6) . . ?
N3 C6 C7 106.6(6) . . ?
N6 C7 C8 123.4(6) . . ?
N6 C7 C6 128.1(6) . . ?
C8 C7 C6 107.8(6) . . ?
N7 C8 C7 123.3(6) . . ?
N7 C8 C9 129.5(7) . . ?
C7 C8 C9 107.3(6) . . ?
N4 C9 N3 129.2(6) . . ?
N4 C9 C8 123.8(6) . . ?
N3 C9 C8 107.1(6) . . ?
N5 C10 N4 125.1(6) . . ?
N5 C10 C11 120.2(7) . . ?
N4 C10 C11 114.7(7) . . ?
C12 C11 C10 123.6(8) . . ?
C12 C11 H11A 118.2 . . ?
C10 C11 H11A 118.2 . . ?
C11 C12 C13 116.9(8) . . ?
C11 C12 H12A 121.6 . . ?
C13 C12 H12A 121.6 . . ?
C14 C13 C12 118.3(9) . . ?
C14 C13 H13A 120.8 . . ?
C12 C13 H13A 120.8 . . ?
C13 C14 N5 125.3(9) . . ?
C13 C14 H14A 117.4 . . ?
N5 C14 H14A 117.4 . . ?
N6 C15 C16 120.9(6) . . ?
N6 C15 C17 114.5(6) . . ?
C16 C15 C17 124.3(6) . . ?
N7 C16 C15 122.1(6) . . ?
N7 C16 C23 116.1(7) . . ?
C15 C16 C23 121.8(7) . . ?
C18 C17 C22 119.1(7) . . ?
C18 C17 C15 120.8(7) . . ?
C22 C17 C15 119.8(7) . . ?
C17 C18 C19 121.0(8) . . ?
C17 C18 H18A 119.5 . . ?
C19 C18 H18A 119.5 . . ?
C20 C19 C18 118.9(9) . . ?
C20 C19 H19A 120.6 . . ?
C18 C19 H19A 120.6 . . ?
C19 C20 C21 121.5(8) . . ?
C19 C20 H20A 119.3 . . ?
C21 C20 H20A 119.3 . . ?
C22 C21 C20 118.7(8) . . ?
C22 C21 H21A 120.7 . . ?
C20 C21 H21A 120.7 . . ?
C17 C22 C21 120.8(8) . . ?
C17 C22 H22A 119.6 . . ?
C21 C22 H22A 119.6 . . ?
C24 C23 C28 120.2(7) . . ?
C24 C23 C16 118.9(8) . . ?
C28 C23 C16 120.8(7) . . ?
C23 C24 C25 119.3(10) . . ?
C23 C24 H24A 120.3 . . ?
C25 C24 H24A 120.3 . . ?
C26 C25 C24 120.4(10) . . ?
C26 C25 H25A 119.8 . . ?
C24 C25 H25A 119.8 . . ?
C27 C26 C25 120.3(9) . . ?
C27 C26 H26A 119.9 . . ?
C25 C26 H26A 119.9 . . ?
C26 C27 C28 119.7(11) . . ?
C26 C27 H27A 120.1 . . ?
C28 C27 H27A 120.1 . . ?
C23 C28 C27 119.9(9) . . ?
C23 C28 H28A 120.0 . . ?
C27 C28 H28A 120.0 . . ?
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 N3 1.977(6) . ?
Pt N1 2.030(6) . ?
Pt N5 2.047(6) . ?
Pt Cl 2.335(2) . ?
N1 C1 1.367(10) . ?
N1 C5 1.386(10) . ?
N2 C6 1.286(9) . ?
N2 C5 1.355(9) . ?
N3 C9 1.360(9) . ?
N3 C6 1.386(8) . ?
N4 C9 1.299(9) . ?
N4 C10 1.376(9) . ?
N5 C10 1.359(10) . ?
N5 C14 1.381(12) . ?
N6 C7 1.333(9) . ?
N6 C15 1.342(9) . ?
N7 C8 1.331(9) . ?
N7 C16 1.352(10) . ?
C1 C2 1.369(12) . ?
C1 H1A 0.9300 . ?
C2 C3 1.385(13) . ?
C2 H2A 0.9300 . ?
C3 C4 1.400(13) . ?
C3 H3A 0.9300 . ?
C4 C5 1.401(11) . ?
C4 H4A 0.9300 . ?
C6 C7 1.465(9) . ?
C7 C8 1.375(10) . ?
C8 C9 1.477(9) . ?
C10 C11 1.395(10) . ?
C11 C12 1.342(13) . ?
C11 H11A 0.9300 . ?
C12 C13 1.404(14) . ?
C12 H12A 0.9300 . ?
C13 C14 1.356(13) . ?
C13 H13A 0.9300 . ?
C14 H14A 0.9300 . ?
C15 C16 1.424(10) . ?
C15 C17 1.477(9) . ?
C16 C23 1.494(10) . ?
C17 C18 1.383(12) . ?
C17 C22 1.387(10) . ?
C18 C19 1.387(12) . ?
C18 H18A 0.9300 . ?
C19 C20 1.376(15) . ?
C19 H19A 0.9300 . ?
C20 C21 1.390(15) . ?
C20 H20A 0.9300 . ?
C21 C22 1.388(12) . ?
C21 H21A 0.9300 . ?
C22 H22A 0.9300 . ?
C23 C24 1.382(12) . ?
C23 C28 1.383(13) . ?
C24 C25 1.396(12) . ?
C24 H24A 0.9300 . ?
C25 C26 1.376(17) . ?
C25 H25A 0.9300 . ?
C26 C27 1.375(17) . ?
C26 H26A 0.9300 . ?
C27 C28 1.399(11) . ?
C27 H27A 0.9300 . ?
C28 H28A 0.9300 . ?
