#------------------------------------------------------------------------------
#$Date: 2019-11-25 18:56:37 +0200 (Mon, 25 Nov 2019) $
#$Revision: 241573 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/13/13/4131350.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_4131350
loop_
_publ_author_name
'Chan, Alan Kwun-Wa'
'Ng, Maggie'
'Wong, Yi-Chun'
'Chan, Mei-Yee'
'Wong, Wing-Tak'
'Yam, Vivian Wing-Wah'
_publ_section_title
;
 Synthesis and Characterization of Luminescent Cyclometalated Platinum(II)
 Complexes with Tunable Emissive Colors and Studies of Their Application
 in Organic Memories and Organic Light-Emitting Devices.
;
_journal_issue                   31
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              10750
_journal_page_last               10761
_journal_paper_doi               10.1021/jacs.7b04952
_journal_volume                  139
_journal_year                    2017
_chemical_formula_moiety         'C40 H37 N5 Pt'
_chemical_formula_sum            'C40 H37 N5 Pt'
_chemical_formula_weight         782.84
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/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                 104.782(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   14.3245(12)
_cell_length_b                   13.9107(11)
_cell_length_c                   16.7445(14)
_cell_measurement_reflns_used    165
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      27.550
_cell_measurement_theta_min      22.781
_cell_volume                     3226.1(5)
_computing_cell_refinement       'SAINT (Bruker AXS Inc, 2006)'
_computing_data_collection       'SMART (Bruker AXS Inc, 1998)'
_computing_data_reduction        'SHELXL-97 (Sheldrick, 2008)'
_computing_molecular_graphics    'MERCURY (Macrae et al., 2008)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      299(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker SMART 1000 CCD'
_diffrn_measurement_method       'ω & φ 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  0.0154
_diffrn_reflns_av_sigmaI/netI    0.0159
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            8718
_diffrn_reflns_theta_full        25.03
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         2.61
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    4.387
_exptl_absorpt_correction_T_max  0.5404
_exptl_absorpt_correction_T_min  0.2177
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Sheldrick, 2004)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1560
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.056
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.052
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2822
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.052
_refine_ls_R_factor_all          0.0176
_refine_ls_R_factor_gt           0.0164
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0223P)²+2.2817P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0397
_refine_ls_wR_factor_ref         0.0403
_reflns_number_gt                2711
_reflns_number_total             2822
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            ja7b04952_si_002.cif
_cod_data_source_block           wt2330w-shelxl
_cod_original_sg_symbol_H-M      ' C 2/c'
_cod_database_code               4131350
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Pt1 Pt 0.0000 0.855119(8) 0.2500 0.04335(6) Uani 1 2 d S
N1 N 0.05959(15) 0.88015(14) 0.37050(14) 0.0478(5) Uani 1 1 d .
N2 N 0.10678(16) 0.98402(16) 0.47402(15) 0.0548(5) Uani 1 1 d .
N3 N 0.0000 0.70392(19) 0.2500 0.0430(6) Uani 1 2 d S
C1 C 0.09397(18) 0.82701(19) 0.44237(16) 0.0482(6) Uani 1 1 d .
C2 C 0.10018(19) 0.7289(2) 0.45619(17) 0.0547(6) Uani 1 1 d .
H2 H 0.0805 0.6853 0.4131 0.066 Uiso 1 1 calc R
C3 C 0.1366(2) 0.6986(2) 0.53612(18) 0.0620(7) Uani 1 1 d .
H3 H 0.1406 0.6330 0.5474 0.074 Uiso 1 1 calc R
C4 C 0.1678(2) 0.7637(2) 0.60104(18) 0.0662(7) Uani 1 1 d .
H4 H 0.1929 0.7402 0.6542 0.079 Uiso 1 1 calc R
C5 C 0.1625(2) 0.8615(2) 0.58846(19) 0.0641(8) Uani 1 1 d .
H5 H 0.1834 0.9047 0.6317 0.077 Uiso 1 1 calc R
C6 C 0.12436(19) 0.8924(2) 0.50823(17) 0.0526(6) Uani 1 1 d .
C7 C 0.06813(17) 0.97403(17) 0.39171(17) 0.0495(6) Uani 1 1 d .
C8 C 0.0000 0.9949(2) 0.2500 0.0479(8) Uani 1 2 d S
C9 C 0.03521(17) 1.04349(17) 0.32483(17) 0.0498(6) Uani 1 1 d .
C10 C 0.0343(2) 1.14424(17) 0.3243(2) 0.0621(8) Uani 1 1 d .
H10 H 0.0565 1.1785 0.3732 0.075 Uiso 1 1 calc R
C11 C 0.0000 1.1922(3) 0.2500 0.0655(11) Uani 1 2 d S
H11 H 0.0000 1.2590 0.2500 0.079 Uiso 1 2 calc SR
C12 C 0.1288(2) 1.0741(2) 0.5220(2) 0.0642(7) Uani 1 1 d .
H12A H 0.1301 1.0610 0.5792 0.077 Uiso 1 1 calc R
H12B H 0.0777 1.1202 0.5009 0.077 Uiso 1 1 calc R
C13 C 0.2247(2) 1.1181(2) 0.5184(2) 0.0710(8) Uani 1 1 d .
H13A H 0.2196 1.1392 0.4622 0.085 Uiso 1 1 calc R
H13B H 0.2359 1.1747 0.5534 0.085 Uiso 1 1 calc R
C14 C 0.3094(2) 1.0543(3) 0.5439(3) 0.0877(10) Uani 1 1 d .
H14A H 0.2986 0.9977 0.5088 0.105 Uiso 1 1 calc R
H14B H 0.3148 1.0331 0.6001 0.105 Uiso 1 1 calc R
C15 C 0.4043(3) 1.1000(3) 0.5399(3) 0.1005(13) Uani 1 1 d .
H15A H 0.3988 1.1244 0.4852 0.151 Uiso 1 1 calc R
H15B H 0.4548 1.0528 0.5530 0.151 Uiso 1 1 calc R
H15C H 0.4194 1.1519 0.5789 0.151 Uiso 1 1 calc R
C16 C 0.06926(18) 0.64489(16) 0.23345(15) 0.0446(5) Uani 1 1 d .
C17 C 0.15452(19) 0.6710(2) 0.21297(17) 0.0563(6) Uani 1 1 d .
H17 H 0.1698 0.7352 0.2076 0.068 Uiso 1 1 calc R
C18 C 0.2156(2) 0.5983(3) 0.20085(19) 0.0688(8) Uani 1 1 d .
H18 H 0.2731 0.6145 0.1880 0.083 Uiso 1 1 calc R
C19 C 0.1935(2) 0.5017(2) 0.2074(2) 0.0741(9) Uani 1 1 d .
H19 H 0.2363 0.4546 0.1994 0.089 Uiso 1 1 calc R
C20 C 0.1094(2) 0.4756(2) 0.2254(2) 0.0690(8) Uani 1 1 d .
H20 H 0.0942 0.4110 0.2285 0.083 Uiso 1 1 calc R
C21 C 0.04579(19) 0.54667(18) 0.23914(17) 0.0521(6) 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'
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
C8 Pt1 N1 80.03(6) . 2
C8 Pt1 N1 80.03(6) . .
N1 Pt1 N1 160.05(12) 2 .
C8 Pt1 N3 180.000(1) . .
N1 Pt1 N3 99.97(6) 2 .
N1 Pt1 N3 99.97(6) . .
C7 N1 C1 107.3(2) . .
C7 N1 Pt1 114.71(18) . .
C1 N1 Pt1 137.91(17) . .
C7 N2 C6 107.9(2) . .
C7 N2 C12 127.9(2) . .
C6 N2 C12 124.1(2) . .
C16 N3 C16 106.3(3) . 2
C16 N3 Pt1 126.84(13) . .
C16 N3 Pt1 126.84(13) 2 .
C2 C1 N1 131.5(2) . .
C2 C1 C6 120.8(3) . .
N1 C1 C6 107.7(2) . .
C3 C2 C1 117.3(3) . .
C3 C2 H2 121.4 . .
C1 C2 H2 121.4 . .
C2 C3 C4 121.7(3) . .
C2 C3 H3 119.1 . .
C4 C3 H3 119.1 . .
C5 C4 C3 121.8(3) . .
C5 C4 H4 119.1 . .
C3 C4 H4 119.1 . .
C4 C5 C6 116.6(3) . .
C4 C5 H5 121.7 . .
C6 C5 H5 121.7 . .
C5 C6 N2 131.9(3) . .
C5 C6 C1 121.8(3) . .
N2 C6 C1 106.3(2) . .
N1 C7 N2 110.7(2) . .
N1 C7 C9 116.6(2) . .
N2 C7 C9 132.8(2) . .
C9 C8 C9 122.2(3) . 2
C9 C8 Pt1 118.90(16) . .
C9 C8 Pt1 118.90(16) 2 .
C8 C9 C10 118.5(3) . .
C8 C9 C7 109.8(2) . .
C10 C9 C7 131.7(3) . .
C11 C10 C9 119.1(3) . .
C11 C10 H10 120.4 . .
C9 C10 H10 120.4 . .
C10 C11 C10 122.5(4) 2 .
C10 C11 H11 118.7 2 .
C10 C11 H11 118.7 . .
N2 C12 C13 113.0(2) . .
N2 C12 H12A 109.0 . .
C13 C12 H12A 109.0 . .
N2 C12 H12B 109.0 . .
C13 C12 H12B 109.0 . .
H12A C12 H12B 107.8 . .
C14 C13 C12 115.5(3) . .
C14 C13 H13A 108.4 . .
C12 C13 H13A 108.4 . .
C14 C13 H13B 108.4 . .
C12 C13 H13B 108.4 . .
H13A C13 H13B 107.5 . .
C13 C14 C15 114.5(3) . .
C13 C14 H14A 108.6 . .
C15 C14 H14A 108.6 . .
C13 C14 H14B 108.6 . .
C15 C14 H14B 108.6 . .
H14A C14 H14B 107.6 . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
N3 C16 C17 128.1(2) . .
N3 C16 C21 111.6(2) . .
C17 C16 C21 120.3(2) . .
C18 C17 C16 118.1(3) . .
C18 C17 H17 121.0 . .
C16 C17 H17 121.0 . .
C17 C18 C19 121.9(3) . .
C17 C18 H18 119.1 . .
C19 C18 H18 119.1 . .
C20 C19 C18 120.4(3) . .
C20 C19 H19 119.8 . .
C18 C19 H19 119.8 . .
C19 C20 C21 119.8(3) . .
C19 C20 H20 120.1 . .
C21 C20 H20 120.1 . .
C20 C21 C16 119.6(3) . .
C20 C21 C21 135.20(18) . 2
C16 C21 C21 105.23(15) . 2
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C8 1.944(3) .
Pt1 N1 2.011(2) 2
Pt1 N1 2.011(2) .
Pt1 N3 2.103(3) .
N1 C7 1.351(3) .
N1 C1 1.391(4) .
N2 C7 1.355(4) .
N2 C6 1.394(4) .
N2 C12 1.478(3) .
N3 C16 1.370(3) .
N3 C16 1.370(3) 2
C1 C2 1.383(4) .
C1 C6 1.410(4) .
C2 C3 1.373(4) .
C2 H2 0.9300 .
C3 C4 1.397(4) .
C3 H3 0.9300 .
C4 C5 1.376(4) .
C4 H4 0.9300 .
C5 C6 1.383(4) .
C5 H5 0.9300 .
C7 C9 1.463(4) .
C8 C9 1.400(3) .
C8 C9 1.400(3) 2
C9 C10 1.401(3) .
C10 C11 1.387(4) .
C10 H10 0.9300 .
C11 C10 1.387(4) 2
C11 H11 0.9300 .
C12 C13 1.518(4) .
C12 H12A 0.9700 .
C12 H12B 0.9700 .
C13 C14 1.477(5) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
C14 C15 1.518(5) .
C14 H14A 0.9700 .
C14 H14B 0.9700 .
C15 H15A 0.9600 .
C15 H15B 0.9600 .
C15 H15C 0.9600 .
C16 C17 1.398(4) .
C16 C21 1.416(3) .
C17 C18 1.386(4) .
C17 H17 0.9300 .
C18 C19 1.391(5) .
C18 H18 0.9300 .
C19 C20 1.364(5) .
C19 H19 0.9300 .
C20 C21 1.402(4) .
C20 H20 0.9300 .
C21 C21 1.448(5) 2
