#------------------------------------------------------------------------------
#$Date: 2016-03-23 16:08:07 +0200 (Wed, 23 Mar 2016) $
#$Revision: 179363 $
#$URL: svn://www.crystallography.net/cod/cif/4/32/60/4326039.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_4326039
loop_
_publ_author_name
'Dileep A. K. Vezzu'
'Deepak Ravindranathan'
'Alexander W. Garner'
'Libero Bartolotti'
'Meredith E. Smith'
'Paul D. Boyle'
'Shouquan Huo'
_publ_contact_author_address
;
Department of Chemistry
East Carolina University
Greenville, NC 27858
;
_publ_contact_author_email       huos@ecu.edu
_publ_contact_author_fax         252-3286210
_publ_contact_author_name        'Shouquan Huo'
_publ_contact_author_phone       252-328-9784
_publ_section_title
;
 Highly Luminescent Tridentate N^C*N Platinum(II) Complexes Featured in
 Fused Five-Six-Membered Metallacycle and Diminishing Concentration
 Quenching
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8261
_journal_page_last               8273
_journal_paper_doi               10.1021/ic200794b
_journal_volume                  50
_journal_year                    2011
_chemical_formula_sum            'C26 H18 Cl N3 Pt'
_chemical_formula_weight         602.97
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 113.6708(6)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.10510(10)
_cell_length_b                   12.6124(2)
_cell_length_c                   17.3747(2)
_cell_measurement_reflns_used    9209
_cell_measurement_temperature    294
_cell_measurement_theta_max      32.21
_cell_measurement_theta_min      2.61
_cell_volume                     2028.09(5)
_computing_cell_refinement       SAINT
_computing_data_collection       Apex2
_computing_data_reduction        SAINT
_computing_molecular_graphics    NRCVAX
_computing_publication_material  cif2tables.py
_computing_structure_refinement  XL
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      294
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker-Nonius Kappa Axis X8 Apex2'
_diffrn_measurement_method       'omega and phi 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  0.0378
_diffrn_reflns_av_sigmaI/netI    0.0233
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            111269
_diffrn_reflns_theta_full        37.91
_diffrn_reflns_theta_max         37.91
_diffrn_reflns_theta_min         2.56
_exptl_absorpt_coefficient_mu    7.070
_exptl_absorpt_correction_T_max  0.6488
_exptl_absorpt_correction_T_min  0.1992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.975
_exptl_crystal_description       plate
_exptl_crystal_F_000             1160
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.219
_refine_diff_density_min         -1.072
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         10946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.001
_refine_ls_R_factor_all          0.0466
_refine_ls_R_factor_gt           0.0250
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0224P)²+0.7626P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0493
_refine_ls_wR_factor_ref         0.0554
_reflns_number_gt                8022
_reflns_number_total             10946
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic200794b_si_002_3.cif
_cod_data_source_block           complex3
_cod_original_cell_volume        2028.09(4)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4326039
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pt1 Pt 0.228835(7) 0.256801(5) 0.069281(4) 0.03162(2) Uani 1 1 d .
Cl1 Cl 0.27228(6) 0.10013(4) 0.15794(4) 0.04918(12) Uani 1 1 d .
N1 N 0.15145(17) 0.34111(13) 0.14177(10) 0.0362(3) Uani 1 1 d .
N2 N 0.20034(18) 0.51569(12) 0.10358(10) 0.0376(3) Uani 1 1 d .
N3 N 0.28259(17) 0.18684(12) -0.02103(10) 0.0356(3) Uani 1 1 d .
C1 C 0.0884(3) 0.28313(19) 0.18481(16) 0.0514(5) Uani 1 1 d .
H1 H 0.0894 0.2096 0.1806 0.062 Uiso 1 1 calc R
C2 C 0.0249(3) 0.3256(2) 0.23288(16) 0.0575(6) Uani 1 1 d .
H2 H -0.0141 0.2823 0.2617 0.069 Uiso 1 1 calc R
C3 C 0.0191(3) 0.4341(2) 0.23834(15) 0.0544(6) Uani 1 1 d .
H3 H -0.0242 0.4653 0.2709 0.065 Uiso 1 1 calc R
C4 C 0.0778(3) 0.49516(18) 0.19540(14) 0.0486(5) Uani 1 1 d .
H4 H 0.0739 0.5686 0.1985 0.058 Uiso 1 1 calc R
C5 C 0.1442(2) 0.44842(15) 0.14631(12) 0.0360(4) Uani 1 1 d .
C6 C 0.2411(2) 0.48951(15) 0.03616(11) 0.0358(4) Uani 1 1 d .
C7 C 0.2740(3) 0.57288(16) -0.00675(13) 0.0449(5) Uani 1 1 d .
H7 H 0.2641 0.6426 0.0075 0.054 Uiso 1 1 calc R
C8 C 0.3208(3) 0.55284(17) -0.06976(14) 0.0500(5) Uani 1 1 d .
H8 H 0.3392 0.6091 -0.0986 0.060 Uiso 1 1 calc R
C9 C 0.3407(3) 0.45060(17) -0.09031(14) 0.0472(5) Uani 1 1 d .
H9 H 0.3747 0.4373 -0.1318 0.057 Uiso 1 1 calc R
C10 C 0.3091(2) 0.36749(15) -0.04805(12) 0.0383(4) Uani 1 1 d .
C11 C 0.2522(2) 0.38552(14) 0.01355(11) 0.0333(3) Uani 1 1 d .
C12 C 0.3328(3) 0.25713(14) -0.06157(14) 0.0391(4) Uani 1 1 d .
C13 C 0.4067(3) 0.22266(19) -0.11094(16) 0.0522(6) Uani 1 1 d .
H13 H 0.4430 0.2722 -0.1371 0.063 Uiso 1 1 calc R
C14 C 0.4250(3) 0.11793(19) -0.12033(15) 0.0542(6) Uani 1 1 d .
H14 H 0.4824 0.0953 -0.1477 0.065 Uiso 1 1 calc R
C15 C 0.3568(3) 0.04385(18) -0.08847(13) 0.0452(5) Uani 1 1 d .
C16 C 0.3561(3) -0.06585(19) -0.10575(15) 0.0582(6) Uani 1 1 d .
H16 H 0.4144 -0.0918 -0.1314 0.070 Uiso 1 1 calc R
C17 C 0.2708(3) -0.13376(19) -0.08516(15) 0.0651(7) Uani 1 1 d .
H17 H 0.2698 -0.2056 -0.0976 0.078 Uiso 1 1 calc R
C18 C 0.1843(3) -0.09515(19) -0.04515(15) 0.0606(7) Uani 1 1 d .
H18 H 0.1222 -0.1412 -0.0341 0.073 Uiso 1 1 calc R
C19 C 0.1897(3) 0.00903(17) -0.02212(13) 0.0465(5) Uani 1 1 d .
H19 H 0.1347 0.0327 0.0064 0.056 Uiso 1 1 calc R
C20 C 0.2786(2) 0.08014(15) -0.04169(12) 0.0386(4) Uani 1 1 d .
C21 C 0.2311(2) 0.62249(14) 0.13601(12) 0.0348(4) Uani 1 1 d .
C22 C 0.3614(2) 0.64249(15) 0.20169(12) 0.0375(4) Uani 1 1 d .
H22 H 0.4290 0.5885 0.2231 0.045 Uiso 1 1 calc R
C23 C 0.3916(3) 0.74386(15) 0.23595(16) 0.0475(5) Uani 1 1 d .
H23 H 0.4790 0.7575 0.2808 0.057 Uiso 1 1 calc R
C24 C 0.2924(3) 0.82371(17) 0.20352(15) 0.0498(5) Uani 1 1 d .
H24 H 0.3125 0.8913 0.2268 0.060 Uiso 1 1 calc R
C25 C 0.1646(3) 0.80432(18) 0.13738(15) 0.0527(6) Uani 1 1 d .
H25 H 0.0989 0.8593 0.1152 0.063 Uiso 1 1 calc R
C26 C 0.1312(3) 0.70363(19) 0.10270(14) 0.0464(5) Uani 1 1 d .
H26 H 0.0433 0.6907 0.0579 0.056 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'
H H 0.0000 0.0000 '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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C11 Pt1 N1 91.47(7)
C11 Pt1 N3 81.76(6)
N1 Pt1 N3 170.04(7)
C11 Pt1 Cl1 164.07(6)
N1 Pt1 Cl1 92.82(5)
N3 Pt1 Cl1 95.67(5)
C5 N1 C1 116.84(17)
C5 N1 Pt1 126.92(12)
C1 N1 Pt1 115.98(14)
C5 N2 C6 127.68(15)
C5 N2 C21 115.53(14)
C6 N2 C21 116.59(14)
C12 N3 C20 118.60(16)
C12 N3 Pt1 112.71(12)
C20 N3 Pt1 128.63(13)
C2 C1 N1 124.4(2)
C2 C1 H1 117.8
N1 C1 H1 117.8
C1 C2 C3 118.8(2)
C1 C2 H2 120.6
C3 C2 H2 120.6
C4 C3 C2 119.0(2)
C4 C3 H3 120.5
C2 C3 H3 120.5
C3 C4 C5 120.8(2)
C3 C4 H4 119.6
C5 C4 H4 119.6
N1 C5 N2 122.27(16)
N1 C5 C4 120.09(17)
N2 C5 C4 117.64(17)
C11 C6 C7 119.65(17)
C11 C6 N2 122.28(15)
C7 C6 N2 118.05(17)
C8 C7 C6 120.94(19)
C8 C7 H7 119.5
C6 C7 H7 119.5
C9 C8 C7 120.72(19)
C9 C8 H8 119.6
C7 C8 H8 119.6
C8 C9 C10 118.83(18)
C8 C9 H9 120.6
C10 C9 H9 120.6
C9 C10 C11 121.72(18)
C9 C10 C12 123.49(18)
C11 C10 C12 114.79(16)
C6 C11 C10 117.88(16)
C6 C11 Pt1 127.33(13)
C10 C11 Pt1 113.97(13)
N3 C12 C13 121.01(18)
N3 C12 C10 115.14(17)
C13 C12 C10 123.82(18)
C14 C13 C12 120.3(2)
C14 C13 H13 119.8
C12 C13 H13 119.8
C13 C14 C15 119.4(2)
C13 C14 H14 120.3
C15 C14 H14 120.3
C14 C15 C16 122.0(2)
C14 C15 C20 119.2(2)
C16 C15 C20 118.7(2)
C17 C16 C15 120.6(2)
C17 C16 H16 119.7
C15 C16 H16 119.7
C16 C17 C18 119.8(2)
C16 C17 H17 120.1
C18 C17 H17 120.1
C19 C18 C17 121.2(2)
C19 C18 H18 119.4
C17 C18 H18 119.4
C18 C19 C20 119.8(2)
C18 C19 H19 120.1
C20 C19 H19 120.1
N3 C20 C19 120.74(18)
N3 C20 C15 119.73(18)
C19 C20 C15 119.37(19)
C22 C21 C26 120.24(19)
C22 C21 N2 118.61(17)
C26 C21 N2 121.14(19)
C21 C22 C23 119.7(2)
C21 C22 H22 120.1
C23 C22 H22 120.1
C24 C23 C22 120.0(2)
C24 C23 H23 120.0
C22 C23 H23 120.0
C25 C24 C23 120.2(2)
C25 C24 H24 119.9
C23 C24 H24 119.9
C24 C25 C26 120.9(2)
C24 C25 H25 119.5
C26 C25 H25 119.5
C25 C26 C21 118.9(2)
C25 C26 H26 120.6
C21 C26 H26 120.6
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Pt1 C11 1.9526(17)
Pt1 N1 2.0296(15)
Pt1 N3 2.0544(15)
Pt1 Cl1 2.4346(5)
N1 C5 1.359(2)
N1 C1 1.372(2)
N2 C5 1.389(2)
N2 C6 1.428(2)
N2 C21 1.445(2)
N3 C12 1.352(2)
N3 C20 1.389(2)
C1 C2 1.352(3)
C1 H1 0.9300
C2 C3 1.374(3)
C2 H2 0.9300
C3 C4 1.363(3)
C3 H3 0.9300
C4 C5 1.409(3)
C4 H4 0.9300
C6 C11 1.387(3)
C6 C7 1.404(3)
C7 C8 1.379(3)
C7 H7 0.9300
C8 C9 1.374(3)
C8 H8 0.9300
C9 C10 1.389(3)
C9 H9 0.9300
C10 C11 1.422(2)
C10 C12 1.448(3)
C12 C13 1.413(3)
C13 C14 1.353(3)
C13 H13 0.9300
C14 C15 1.400(3)
C14 H14 0.9300
C15 C16 1.415(3)
C15 C20 1.418(3)
C16 C17 1.361(4)
C16 H16 0.9300
C17 C18 1.404(4)
C17 H17 0.9300
C18 C19 1.368(3)
C18 H18 0.9300
C19 C20 1.404(3)
C19 H19 0.9300
C21 C22 1.376(3)
C21 C26 1.390(3)
C22 C23 1.391(3)
C22 H22 0.9300
C23 C24 1.372(3)
C23 H23 0.9300
C24 C25 1.362(3)
C24 H24 0.9300
C25 C26 1.388(4)
C25 H25 0.9300
C26 H26 0.9300
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
C11 Pt1 N1 C5 -6.32(17)
N3 Pt1 N1 C5 -53.2(4)
Cl1 Pt1 N1 C5 158.33(16)
C11 Pt1 N1 C1 167.46(17)
N3 Pt1 N1 C1 120.6(3)
Cl1 Pt1 N1 C1 -27.88(16)
C11 Pt1 N3 C12 11.71(15)
N1 Pt1 N3 C12 59.2(4)
Cl1 Pt1 N3 C12 -152.45(14)
C11 Pt1 N3 C20 -170.98(18)
N1 Pt1 N3 C20 -123.5(3)
Cl1 Pt1 N3 C20 24.86(17)
C5 N1 C1 C2 -2.3(4)
Pt1 N1 C1 C2 -176.7(2)
N1 C1 C2 C3 1.5(4)
C1 C2 C3 C4 -0.2(4)
C2 C3 C4 C5 -0.3(4)
C1 N1 C5 N2 -178.1(2)
Pt1 N1 C5 N2 -4.4(3)
C1 N1 C5 C4 1.7(3)
Pt1 N1 C5 C4 175.43(15)
C6 N2 C5 N1 15.7(3)
C21 N2 C5 N1 -159.03(18)
C6 N2 C5 C4 -164.1(2)
C21 N2 C5 C4 21.1(3)
C3 C4 C5 N1 -0.5(3)
C3 C4 C5 N2 179.3(2)
C5 N2 C6 C11 -11.4(3)
C21 N2 C6 C11 163.26(18)
C5 N2 C6 C7 170.09(19)
C21 N2 C6 C7 -15.2(3)
C11 C6 C7 C8 -1.7(3)
N2 C6 C7 C8 176.8(2)
C6 C7 C8 C9 -2.0(4)
C7 C8 C9 C10 1.7(4)
C8 C9 C10 C11 2.2(4)
C8 C9 C10 C12 -176.8(2)
C7 C6 C11 C10 5.4(3)
N2 C6 C11 C10 -173.07(18)
C7 C6 C11 Pt1 174.32(16)
N2 C6 C11 Pt1 -4.1(3)
C9 C10 C11 C6 -5.8(3)
C12 C10 C11 C6 173.32(19)
C9 C10 C11 Pt1 -176.17(18)
C12 C10 C11 Pt1 2.9(2)
N1 Pt1 C11 C6 10.33(18)
N3 Pt1 C11 C6 -177.00(18)
Cl1 Pt1 C11 C6 -95.3(2)
N1 Pt1 C11 C10 179.63(14)
N3 Pt1 C11 C10 -7.70(14)
Cl1 Pt1 C11 C10 74.0(3)
C20 N3 C12 C13 -12.8(3)
Pt1 N3 C12 C13 164.84(19)
C20 N3 C12 C10 169.14(19)
Pt1 N3 C12 C10 -13.3(2)
C9 C10 C12 N3 -173.8(2)
C11 C10 C12 N3 7.2(3)
C9 C10 C12 C13 8.2(4)
C11 C10 C12 C13 -170.9(2)
N3 C12 C13 C14 1.8(4)
C10 C12 C13 C14 179.7(2)
C12 C13 C14 C15 6.9(4)
C13 C14 C15 C16 171.5(3)
C13 C14 C15 C20 -4.6(4)
C14 C15 C16 C17 -169.7(2)
C20 C15 C16 C17 6.4(4)
C15 C16 C17 C18 -1.0(4)
C16 C17 C18 C19 -3.6(4)
C17 C18 C19 C20 2.7(4)
C12 N3 C20 C19 -160.4(2)
Pt1 N3 C20 C19 22.4(3)
C12 N3 C20 C15 14.9(3)
Pt1 N3 C20 C15 -162.25(15)
C18 C19 C20 N3 178.2(2)
C18 C19 C20 C15 2.8(3)
C14 C15 C20 N3 -6.4(3)
C16 C15 C20 N3 177.4(2)
C14 C15 C20 C19 169.0(2)
C16 C15 C20 C19 -7.2(3)
C5 N2 C21 C22 84.4(2)
C6 N2 C21 C22 -91.0(2)
C5 N2 C21 C26 -94.8(2)
C6 N2 C21 C26 89.9(2)
C26 C21 C22 C23 1.4(3)
N2 C21 C22 C23 -177.78(18)
C21 C22 C23 C24 -0.9(3)
C22 C23 C24 C25 -0.5(3)
C23 C24 C25 C26 1.2(3)
C24 C25 C26 C21 -0.7(3)
C22 C21 C26 C25 -0.6(3)
N2 C21 C26 C25 178.52(17)
