#------------------------------------------------------------------------------
#$Date: 2016-02-18 16:37:37 +0100 (jue 18 de feb de 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/26/1512608.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_1512608
loop_
_publ_author_name
'Yuriko Abe'
'Yuko Takagi'
'Miyuki Nakamura'
'Tomoaki Tanase'
'Miho Yokokawa'
'Hidetomo Mukai'
'Kazuchika Ohta'
_publ_section_title
;
 Structural, Photophysical, and Mesomorphic Properties of Luminescent
 Platinum(II)-Salen Schiff Base Complexes
;
_journal_name_full
;
Inorganica Chimica Acta
;
_journal_page_first              254
_journal_page_last               260
_journal_paper_doi               10.1016/j.ica.2012.02.041
_journal_volume                  392
_journal_year                    2012
_chemical_formula_moiety         'C24 H30 N2 O4 Pt'
_chemical_formula_sum            'C24 H30 N2 O4 Pt'
_chemical_formula_weight         605.60
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 94.771(4)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   12.107(5)
_cell_length_b                   7.056(3)
_cell_length_c                   26.797(12)
_cell_measurement_reflns_used    4804
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.3
_cell_volume                     2281.3(17)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.973
_diffrn_measured_fraction_theta_max 0.973
_diffrn_measurement_device_type  'Rigaku Mercury'
_diffrn_measurement_method       ω
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71070
_diffrn_reflns_av_R_equivalents  0.063
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_number            19220
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    6.159
_exptl_absorpt_correction_T_max  0.397
_exptl_absorpt_correction_T_min  0.191
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.763
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1192.00
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.15
_refine_diff_density_max         2.35
_refine_diff_density_min         -1.06
_refine_ls_extinction_coef       0.0024(11)
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.110
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     309
_refine_ls_number_reflns         5074
_refine_ls_R_factor_gt           0.0731
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[σ²(Fo²)+(0.1225P)²+7.2422P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2286
_reflns_number_gt                3470
_reflns_number_total             5074
_reflns_threshold_expression     F²>2.0σ(F²)
_cod_data_source_file            ICA-2012-392-254-260.cif
_cod_data_source_block           General
_cod_original_cell_volume        2281.1(17)
_cod_database_code               1512608
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 +X,+Y,+Z
2 1/2-X,1/2+Y,-Z
3 -X,-Y,-Z
4 1/2+X,1/2-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
P(T1) Pt 0.38629(3) 0.13834(7) 0.750518(13) 0.0586(2) Uani 1.00 1 d .
O(1) O 0.2287(6) 0.1605(11) 0.7195(3) 0.064(2) Uani 1.00 1 d .
O(2) O 0.3578(7) 0.3766(13) 0.7892(2) 0.079(2) Uani 1.00 1 d .
O(3) O -0.0615(6) 0.0547(14) 0.5930(2) 0.073(2) Uani 1.00 1 d .
O(4) O 0.4079(8) 0.9165(15) 0.8927(3) 0.085(2) Uani 1.00 1 d .
N(1) N 0.4164(7) -0.0975(15) 0.7166(3) 0.065(2) Uani 1.00 1 d .
N(2) N 0.5433(8) 0.1201(15) 0.7757(3) 0.068(3) Uani 1.00 1 d .
C(1) C 0.5230(10) -0.188(2) 0.7358(5) 0.080(3) Uani 1.00 1 d .
C(2) C 0.6013(8) -0.035(2) 0.7521(4) 0.077(3) Uani 1.00 1 d .
C(3) C 0.3493(10) -0.183(2) 0.6839(4) 0.069(3) Uani 1.00 1 d .
C(4) C 0.5924(8) 0.250(2) 0.8037(4) 0.078(3) Uani 1.00 1 d .
C(5) C 0.2413(9) -0.1113(16) 0.6649(4) 0.060(2) Uani 1.00 1 d .
C(6) C 0.1898(7) 0.0569(18) 0.6826(3) 0.057(2) Uani 1.00 1 d .
C(7) C 0.0849(8) 0.1065(16) 0.6595(3) 0.059(2) Uani 1.00 1 d .
C(8) C 0.0358(8) 0.003(2) 0.6194(4) 0.072(3) Uani 1.00 1 d .
C(9) C 0.0849(10) -0.1651(18) 0.6023(4) 0.071(3) Uani 1.00 1 d .
C(10) C 0.1855(9) -0.216(2) 0.6263(4) 0.070(2) Uani 1.00 1 d .
C(11) C -0.1068(10) 0.235(2) 0.6027(4) 0.082(3) Uani 1.00 1 d .
C(12) C -0.1921(9) 0.289(2) 0.5600(4) 0.071(3) Uani 1.00 1 d .
C(13) C -0.2916(10) 0.1553(17) 0.5522(4) 0.070(3) Uani 1.00 1 d .
C(14) C -0.3769(9) 0.224(2) 0.5107(4) 0.071(3) Uani 1.00 1 d .
C(15) C 0.5448(11) 0.412(2) 0.8247(4) 0.079(3) Uani 1.00 1 d .
C(16) C 0.4326(10) 0.466(2) 0.8187(4) 0.078(3) Uani 1.00 1 d .
C(17) C 0.3969(15) 0.628(2) 0.8414(5) 0.094(5) Uani 1.00 1 d .
C(18) C 0.4648(13) 0.750(2) 0.8718(4) 0.090(4) Uani 1.00 1 d .
C(19) C 0.5715(16) 0.706(2) 0.8773(5) 0.093(4) Uani 1.00 1 d .
C(20) C 0.6142(11) 0.543(2) 0.8558(5) 0.088(4) Uani 1.00 1 d .
C(21) C 0.4779(15) 1.052(2) 0.9154(5) 0.105(5) Uani 1.00 1 d .
C(22) C 0.3969(19) 1.143(4) 0.9319(8) 0.054(6) Uani 0.50 1 d P
C(23) C 0.304(3) 1.241(5) 0.934(2) 0.18(2) Uani 0.50 1 d P
C(24) C 0.292(3) 1.413(4) 0.9646(12) 0.091(9) Uani 0.50 1 d P
C(25) C 0.399(3) 1.229(3) 0.9237(15) 0.096(13) Uani 0.50 1 d P
C(26) C 0.446(2) 1.346(3) 0.9638(10) 0.071(6) Uani 0.50 1 d P
C(27) C 0.366(2) 1.494(5) 0.9793(10) 0.090(8) Uani 0.50 1 d P
H(1) H 0.5109 -0.2728 0.7643 0.097 Uani 1.00 1 c R
H(2) H 0.5533 -0.2645 0.7091 0.097 Uani 1.00 1 c R
H(3) H 0.6599 -0.0866 0.7764 0.090 Uani 1.00 1 c R
H(4) H 0.6371 0.0141 0.7229 0.090 Uani 1.00 1 c R
H(5) H 0.3724 -0.3008 0.6713 0.080 Uani 1.00 1 c R
H(6) H 0.6700 0.2349 0.8111 0.092 Uani 1.00 1 c R
H(7) H 0.0469 0.2127 0.6716 0.067 Uani 1.00 1 c R
H(8) H 0.0503 -0.2385 0.5757 0.082 Uani 1.00 1 c R
H(9) H 0.2192 -0.3295 0.6160 0.085 Uani 1.00 1 c R
H(10) H 0.3206 0.6597 0.8359 0.111 Uani 1.00 1 c R
H(11) H 0.6208 0.7871 0.8966 0.108 Uani 1.00 1 c R
H(12) H 0.6913 0.5175 0.8616 0.104 Uani 1.00 1 c R
H(13) H -0.0469 0.3308 0.6058 0.090 Uani 1.00 1 c R
H(14) H -0.1424 0.2312 0.6346 0.090 Uani 1.00 1 c R
H(15) H -0.1546 0.2944 0.5286 0.085 Uani 1.00 1 c R
H(16) H -0.2198 0.4181 0.5665 0.085 Uani 1.00 1 c R
H(17) H -0.2652 0.0277 0.5434 0.083 Uani 1.00 1 c R
H(18) H -0.3277 0.1445 0.5839 0.083 Uani 1.00 1 c R
H(19) H -0.4304 0.3081 0.5251 0.085 Uani 1.00 1 c R
H(20) H -0.4159 0.1150 0.4950 0.085 Uani 1.00 1 c R
H(21) H -0.3389 0.2936 0.4855 0.085 Uani 1.00 1 c R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.003 0.002
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
H H 0.000 0.000
;
International Tables for Crystallography
(1992, Vol. C, Table 6.1.1.4)
;
N N 0.006 0.003
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
O O 0.011 0.006
;
International Tables for Crystallography
(1992, Vol. C, Tables 4.2.6.8 and 6.1.1.4)
;
Pt Pt -1.703 8.390
;
International Tables for Crystallography
(1992, 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_publ_flag
O(1) P(T1) O(2) 87.2(3) yes
O(1) P(T1) N(1) 94.7(3) yes
O(1) P(T1) N(2) 175.7(3) yes
O(2) P(T1) N(1) 177.0(3) yes
O(2) P(T1) N(2) 94.6(4) yes
N(1) P(T1) N(2) 83.7(4) yes
P(T1) O(1) C(6) 123.0(6) yes
P(T1) O(2) C(16) 124.7(8) yes
C(8) O(3) C(11) 118.3(9) yes
C(18) O(4) C(21) 115.0(12) yes
P(T1) N(1) C(1) 113.3(7) yes
P(T1) N(1) C(3) 125.6(8) yes
C(1) N(1) C(3) 120.8(11) yes
P(T1) N(2) C(2) 112.6(7) yes
P(T1) N(2) C(4) 122.3(8) yes
C(2) N(2) C(4) 124.3(10) yes
N(1) C(1) C(2) 107.7(12) yes
N(2) C(2) C(1) 110.7(9) yes
N(1) C(3) C(5) 125.0(12) yes
N(2) C(4) C(15) 128.2(10) yes
C(3) C(5) C(6) 124.9(9) yes
C(3) C(5) C(10) 116.2(11) yes
C(6) C(5) C(10) 118.9(10) yes
O(1) C(6) C(5) 125.5(8) yes
O(1) C(6) C(7) 117.1(10) yes
C(5) C(6) C(7) 117.4(9) yes
C(6) C(7) C(8) 121.3(10) yes
O(3) C(8) C(7) 123.4(11) yes
O(3) C(8) C(9) 115.0(10) yes
C(7) C(8) C(9) 121.7(10) yes
C(8) C(9) C(10) 116.4(11) yes
C(5) C(10) C(9) 124.2(13) yes
O(3) C(11) C(12) 109.6(10) yes
C(11) C(12) C(13) 115.2(12) yes
C(12) C(13) C(14) 112.3(10) yes
C(4) C(15) C(16) 126.4(12) yes
C(4) C(15) C(20) 120.2(11) yes
C(16) C(15) C(20) 113.5(13) yes
O(2) C(16) C(15) 123.5(13) yes
O(2) C(16) C(17) 115.9(12) yes
C(15) C(16) C(17) 120.5(13) yes
C(16) C(17) C(18) 125.0(16) yes
O(4) C(18) C(17) 115.6(13) yes
O(4) C(18) C(19) 128.2(14) yes
C(17) C(18) C(19) 116.1(16) yes
C(18) C(19) C(20) 122.4(15) yes
C(15) C(20) C(19) 122.5(13) yes
O(4) C(21) C(22) 92.2(17) yes
O(4) C(21) C(25) 104.5(18) yes
C(22) C(21) C(25) 22.7(19) yes
C(21) C(22) C(23) 162(3) yes
C(21) C(22) C(25) 107(4) yes
C(21) C(22) C(26) 110(2) yes
C(23) C(22) C(25) 66(4) yes
C(23) C(22) C(26) 79(2) yes
C(25) C(22) C(26) 51(4) yes
C(22) C(23) C(24) 125(3) yes
C(22) C(23) C(25) 29(2) yes
C(24) C(23) C(25) 109(3) yes
C(23) C(24) C(27) 120(3) yes
C(21) C(25) C(22) 50(3) yes
C(21) C(25) C(23) 133(3) yes
C(21) C(25) C(26) 111(2) yes
C(22) C(25) C(23) 85(5) yes
C(22) C(25) C(26) 108(5) yes
C(23) C(25) C(26) 97(3) yes
C(22) C(26) C(25) 20.5(16) yes
C(22) C(26) C(27) 120(2) yes
C(25) C(26) C(27) 113(2) yes
C(24) C(27) C(26) 93(3) yes
N(1) C(1) H(1) 110.2 no
N(1) C(1) H(2) 110.2 no
C(2) C(1) H(1) 110.2 no
C(2) C(1) H(2) 110.2 no
H(1) C(1) H(2) 108.5 no
N(2) C(2) H(3) 109.5 no
N(2) C(2) H(4) 109.5 no
C(1) C(2) H(3) 109.5 no
C(1) C(2) H(4) 109.5 no
H(3) C(2) H(4) 108.1 no
N(1) C(3) H(5) 117.5 no
C(5) C(3) H(5) 117.5 no
N(2) C(4) H(6) 115.9 no
C(15) C(4) H(6) 115.9 no
C(6) C(7) H(7) 119.4 no
C(8) C(7) H(7) 119.4 no
C(8) C(9) H(8) 121.8 no
C(10) C(9) H(8) 121.8 no
C(5) C(10) H(9) 117.9 no
C(9) C(10) H(9) 117.9 no
O(3) C(11) H(13) 109.7 no
O(3) C(11) H(14) 109.7 no
C(12) C(11) H(13) 109.7 no
C(12) C(11) H(14) 109.7 no
H(13) C(11) H(14) 108.2 no
C(11) C(12) H(15) 108.5 no
C(11) C(12) H(16) 108.5 no
C(13) C(12) H(15) 108.5 no
C(13) C(12) H(16) 108.5 no
H(15) C(12) H(16) 107.5 no
C(12) C(13) H(17) 109.1 no
C(12) C(13) H(18) 109.1 no
C(14) C(13) H(17) 109.1 no
C(14) C(13) H(18) 109.1 no
H(17) C(13) H(18) 107.9 no
C(13) C(14) H(19) 109.5 no
C(13) C(14) H(20) 109.5 no
C(13) C(14) H(21) 109.5 no
H(19) C(14) H(20) 109.5 no
H(19) C(14) H(21) 109.5 no
H(20) C(14) H(21) 109.5 no
C(16) C(17) H(10) 117.5 no
C(18) C(17) H(10) 117.5 no
C(18) C(19) H(11) 118.8 no
C(20) C(19) H(11) 118.8 no
C(15) C(20) H(12) 118.7 no
C(19) C(20) H(12) 118.8 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
P(T1) O(1) 2.023(7) yes
P(T1) O(2) 2.019(8) yes
P(T1) N(1) 1.945(10) yes
P(T1) N(2) 1.967(9) yes
O(1) C(6) 1.287(13) yes
O(2) C(16) 1.312(15) yes
O(3) C(8) 1.373(12) yes
O(3) C(11) 1.42(2) yes
O(4) C(18) 1.50(2) yes
O(4) C(21) 1.39(2) yes
N(1) C(1) 1.493(16) yes
N(1) C(3) 1.292(15) yes
N(2) C(2) 1.471(18) yes
N(2) C(4) 1.299(17) yes
C(1) C(2) 1.48(2) yes
C(3) C(5) 1.453(16) yes
C(4) C(15) 1.42(2) yes
C(5) C(6) 1.439(16) yes
C(5) C(10) 1.398(16) yes
C(6) C(7) 1.409(13) yes
C(7) C(8) 1.393(15) yes
C(8) C(9) 1.418(19) yes
C(9) C(10) 1.377(17) yes
C(11) C(12) 1.524(16) yes
C(12) C(13) 1.531(18) yes
C(13) C(14) 1.531(16) yes
C(15) C(16) 1.407(18) yes
C(15) C(20) 1.46(2) yes
C(16) C(17) 1.38(2) yes
C(17) C(18) 1.40(2) yes
C(18) C(19) 1.32(2) yes
C(19) C(20) 1.40(2) yes
C(21) C(22) 1.28(3) yes
C(21) C(25) 1.59(4) yes
C(22) C(23) 1.32(5) yes
C(22) C(25) 0.64(4) yes
C(22) C(26) 1.74(3) yes
C(23) C(24) 1.48(5) yes
C(23) C(25) 1.21(6) yes
C(24) C(27) 1.11(4) yes
C(25) C(26) 1.43(4) yes
C(26) C(27) 1.51(4) yes
C(1) H(1) 0.990 no
C(1) H(2) 0.990 no
C(2) H(3) 0.990 no
C(2) H(4) 0.990 no
C(3) H(5) 0.950 no
C(4) H(6) 0.950 no
C(7) H(7) 0.950 no
C(9) H(8) 0.950 no
C(10) H(9) 0.950 no
C(11) H(13) 0.990 no
C(11) H(14) 0.990 no
C(12) H(15) 0.990 no
C(12) H(16) 0.990 no
C(13) H(17) 0.990 no
C(13) H(18) 0.990 no
C(14) H(19) 0.980 no
C(14) H(20) 0.980 no
C(14) H(21) 0.980 no
C(17) H(10) 0.950 no
C(19) H(11) 0.950 no
C(20) H(12) 0.950 no
