#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:02:18 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178690 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/01/4080167.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_4080167
loop_
_publ_author_name
'Nguyen, Minh-Hai'
'Wong, Chun-Yuen'
'Yip, John H. K.'
_publ_section_title
;
 Ligand Perturbations on Fluorescence of Dinuclear Platinum Complexes of
 5,12-Diethynyltetracene: A Spectroscopic and Computational Study
;
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1620
_journal_paper_doi               10.1021/om300904b
_journal_volume                  32
_journal_year                    2013
_chemical_formula_sum            'C60 H84 Cl4 F6 N2 O6 P4 Pt2 S2'
_chemical_formula_weight         1763.27
_chemical_name_common            9
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_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                 95.066(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.2429(8)
_cell_length_b                   20.0203(17)
_cell_length_c                   37.838(3)
_cell_measurement_reflns_used    6076
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      27.47
_cell_measurement_theta_min      2.30
_cell_volume                     6974.4(10)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega 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  0.0317
_diffrn_reflns_av_sigmaI/netI    0.0356
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       49
_diffrn_reflns_limit_l_min       -41
_diffrn_reflns_number            24544
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         2.11
_exptl_absorpt_coefficient_mu    4.376
_exptl_absorpt_correction_T_max  0.6687
_exptl_absorpt_correction_T_min  0.1315
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, (Sheldrick 2001)'
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.679
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             3504
_exptl_crystal_size_max          0.78
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.886
_refine_diff_density_min         -2.378
_refine_diff_density_rms         0.149
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.245
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     394
_refine_ls_number_reflns         8006
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.245
_refine_ls_R_factor_all          0.0455
_refine_ls_R_factor_gt           0.0416
_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)+(0.0254P)²+59.8542P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0931
_refine_ls_wR_factor_ref         0.0946
_reflns_number_gt                7464
_reflns_number_total             8006
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om300904b_si_001.cif
_cod_data_source_block           9375
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_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 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'Not Measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        6974.5(10)
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4080167
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 0.108159(18) 0.661924(9) 0.368103(5) 0.01721(6) Uani 1 1 d .
P1 P 0.30781(13) 0.71601(6) 0.39630(3) 0.0186(2) Uani 1 1 d .
P2 P -0.08795(14) 0.61255(6) 0.33575(3) 0.0207(3) Uani 1 1 d .
N1 N -0.0015(4) 0.6618(2) 0.41398(11) 0.0192(8) Uani 1 1 d .
C1 C 0.2181(5) 0.6597(3) 0.32641(14) 0.0227(10) Uani 1 1 d .
C2 C 0.2944(6) 0.6579(3) 0.30219(14) 0.0239(10) Uani 1 1 d .
C3 C 0.4431(6) 0.8396(3) 0.26162(16) 0.0316(12) Uani 1 1 d .
H3 H 0.4037 0.8807 0.2689 0.038 Uiso 1 1 calc R
C4 C 0.3914(6) 0.7813(3) 0.27328(14) 0.0259(11) Uani 1 1 d .
H4 H 0.3168 0.7821 0.2890 0.031 Uiso 1 1 calc R
C5 C 0.4458(5) 0.7184(3) 0.26265(13) 0.0210(10) Uani 1 1 d .
C6 C 0.3950(5) 0.6576(3) 0.27557(13) 0.0221(10) Uani 1 1 d .
C7 C 0.4470(5) 0.5960(3) 0.26305(13) 0.0215(10) Uani 1 1 d .
C8 C 0.3977(5) 0.5344(3) 0.27497(14) 0.0241(10) Uani 1 1 d .
H8 H 0.3273 0.5343 0.2918 0.029 Uiso 1 1 calc R
C9 C 0.4480(5) 0.4732(3) 0.26309(15) 0.0276(11) Uani 1 1 d .
C10 C 0.4013(6) 0.4112(3) 0.27596(18) 0.0367(14) Uani 1 1 d .
H10 H 0.3347 0.4106 0.2937 0.044 Uiso 1 1 calc R
C11 C 0.4498(7) 0.3527(3) 0.2635(2) 0.0440(16) Uani 1 1 d .
H11 H 0.4173 0.3116 0.2725 0.053 Uiso 1 1 calc R
C12 C -0.0884(5) 0.7130(2) 0.42202(13) 0.0209(10) Uani 1 1 d .
H12 H -0.0976 0.7505 0.4065 0.025 Uiso 1 1 calc R
C13 C -0.1642(5) 0.7129(3) 0.45186(14) 0.0253(11) Uani 1 1 d .
H13 H -0.2247 0.7495 0.4567 0.030 Uiso 1 1 calc R
C14 C -0.1509(6) 0.6589(3) 0.47442(15) 0.0313(12) Uani 1 1 d .
H14 H -0.2033 0.6573 0.4949 0.038 Uiso 1 1 calc R
C15 C -0.0601(6) 0.6072(3) 0.46680(14) 0.0286(11) Uani 1 1 d .
H15 H -0.0476 0.5700 0.4824 0.034 Uiso 1 1 calc R
C16 C 0.0126(6) 0.6096(2) 0.43639(14) 0.0236(10) Uani 1 1 d .
H16 H 0.0740 0.5735 0.4312 0.028 Uiso 1 1 calc R
C17 C 0.2812(6) 0.7386(3) 0.44142(14) 0.0251(11) Uani 1 1 d .
H17A H 0.1980 0.7698 0.4409 0.030 Uiso 1 1 calc R
H17B H 0.2533 0.6977 0.4539 0.030 Uiso 1 1 calc R
C18 C 0.4102(6) 0.7709(3) 0.46361(15) 0.0296(12) Uani 1 1 d .
H18A H 0.4929 0.7401 0.4653 0.044 Uiso 1 1 calc R
H18B H 0.3824 0.7808 0.4875 0.044 Uiso 1 1 calc R
H18C H 0.4375 0.8124 0.4522 0.044 Uiso 1 1 calc R
C19 C 0.3579(6) 0.7922(3) 0.37396(15) 0.0269(11) Uani 1 1 d .
H19A H 0.4305 0.8167 0.3898 0.032 Uiso 1 1 calc R
H19B H 0.4049 0.7797 0.3524 0.032 Uiso 1 1 calc R
C20 C 0.2312(8) 0.8389(3) 0.3633(2) 0.0426(15) Uani 1 1 d .
H20A H 0.1628 0.8166 0.3459 0.064 Uiso 1 1 calc R
H20B H 0.2678 0.8797 0.3529 0.064 Uiso 1 1 calc R
H20C H 0.1816 0.8504 0.3843 0.064 Uiso 1 1 calc R
C21 C 0.4744(5) 0.6673(3) 0.39755(15) 0.0258(11) Uani 1 1 d .
H21A H 0.4930 0.6551 0.3730 0.031 Uiso 1 1 calc R
H21B H 0.5564 0.6953 0.4075 0.031 Uiso 1 1 calc R
C22 C 0.4698(7) 0.6037(3) 0.41957(18) 0.0363(13) Uani 1 1 d .
H22A H 0.4611 0.6154 0.4444 0.054 Uiso 1 1 calc R
H22B H 0.5592 0.5781 0.4177 0.054 Uiso 1 1 calc R
H22C H 0.3859 0.5767 0.4107 0.054 Uiso 1 1 calc R
C23 C -0.1985(7) 0.6734(3) 0.30922(18) 0.0374(14) Uani 1 1 d .
H23A H -0.1447 0.6872 0.2889 0.045 Uiso 1 1 calc R
H23B H -0.2889 0.6510 0.2994 0.045 Uiso 1 1 calc R
C24 C -0.2386(7) 0.7345(3) 0.32864(18) 0.0388(14) Uani 1 1 d .
H24A H -0.2880 0.7215 0.3495 0.058 Uiso 1 1 calc R
H24B H -0.3037 0.7622 0.3130 0.058 Uiso 1 1 calc R
H24C H -0.1506 0.7598 0.3363 0.058 Uiso 1 1 calc R
C25 C -0.2030(5) 0.5649(3) 0.36313(14) 0.0256(11) Uani 1 1 d .
H25A H -0.1426 0.5301 0.3758 0.031 Uiso 1 1 calc R
H25B H -0.2373 0.5953 0.3813 0.031 Uiso 1 1 calc R
C26 C -0.3356(6) 0.5310(3) 0.34383(17) 0.0340(13) Uani 1 1 d .
H26A H -0.4088 0.5648 0.3365 0.051 Uiso 1 1 calc R
H26B H -0.3765 0.4989 0.3598 0.051 Uiso 1 1 calc R
H26C H -0.3064 0.5075 0.3229 0.051 Uiso 1 1 calc R
C27 C -0.0411(6) 0.5550(3) 0.30083(15) 0.0350(14) Uani 1 1 d .
H27A H -0.1315 0.5402 0.2870 0.042 Uiso 1 1 calc R
H27B H 0.0186 0.5790 0.2845 0.042 Uiso 1 1 calc R
C28 C 0.0414(8) 0.4941(3) 0.3153(2) 0.0468(17) Uani 1 1 d .
H28A H 0.1293 0.5084 0.3297 0.070 Uiso 1 1 calc R
H28B H 0.0685 0.4664 0.2956 0.070 Uiso 1 1 calc R
H28C H -0.0202 0.4682 0.3301 0.070 Uiso 1 1 calc R
S1 S 0.68354(14) 0.92622(7) 0.42431(4) 0.0252(3) Uani 1 1 d .
O1 O 0.7610(5) 0.9729(2) 0.44758(12) 0.0395(10) Uani 1 1 d .
O2 O 0.5521(4) 0.9515(2) 0.40607(12) 0.0381(10) Uani 1 1 d .
O3 O 0.6760(5) 0.8598(2) 0.43784(13) 0.0444(11) Uani 1 1 d .
C29 C 0.8018(7) 0.9158(3) 0.38882(16) 0.0349(13) Uani 1 1 d .
F1 F 0.7407(5) 0.8750(2) 0.36368(11) 0.0549(11) Uani 1 1 d .
F2 F 0.9287(4) 0.8882(3) 0.40102(13) 0.0682(14) Uani 1 1 d .
F3 F 0.8310(5) 0.9723(2) 0.37310(11) 0.0540(11) Uani 1 1 d .
C1S C 0.3791(7) 0.5468(3) 0.52673(17) 0.0365(13) Uani 1 1 d .
H1S1 H 0.3507 0.5223 0.5045 0.044 Uiso 1 1 calc R
H1S2 H 0.4632 0.5235 0.5392 0.044 Uiso 1 1 calc R
Cl1 Cl 0.23291(17) 0.54655(8) 0.55373(5) 0.0402(3) Uani 1 1 d .
Cl2 Cl 0.4299(2) 0.62903(9) 0.51644(5) 0.0468(4) 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'
P P 0.1023 0.0942 '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'
S S 0.1246 0.1234 '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'
O O 0.0106 0.0060 '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'
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_3
C1 Pt1 N1 177.30(19) .
C1 Pt1 P1 86.15(15) .
N1 Pt1 P1 92.47(11) .
C1 Pt1 P2 90.10(15) .
N1 Pt1 P2 91.39(11) .
P1 Pt1 P2 175.33(5) .
C17 P1 C21 107.2(3) .
C17 P1 C19 106.9(3) .
C21 P1 C19 102.2(2) .
C17 P1 Pt1 112.53(17) .
C21 P1 Pt1 113.51(18) .
C19 P1 Pt1 113.70(19) .
C25 P2 C23 109.6(3) .
C25 P2 C27 105.6(3) .
C23 P2 C27 100.3(3) .
C25 P2 Pt1 113.08(17) .
C23 P2 Pt1 112.2(2) .
C27 P2 Pt1 115.18(19) .
C16 N1 C12 118.3(4) .
C16 N1 Pt1 119.9(3) .
C12 N1 Pt1 121.8(3) .
C2 C1 Pt1 175.6(5) .
C1 C2 C6 175.1(5) .
C4 C3 C3 120.1(3) 2_655
C3 C4 C5 121.8(5) .
C6 C5 C4 121.9(5) .
C6 C5 C5 120.1(3) 2_655
C4 C5 C5 118.0(3) 2_655
C5 C6 C7 120.1(4) .
C5 C6 C2 119.9(5) .
C7 C6 C2 120.0(5) .
C8 C7 C6 121.8(5) .
C8 C7 C7 118.5(3) 2_655
C6 C7 C7 119.7(3) 2_655
C9 C8 C7 122.7(5) .
C8 C9 C10 122.5(5) .
C8 C9 C9 118.8(3) 2_655
C10 C9 C9 118.6(3) 2_655
C11 C10 C9 121.2(6) .
C10 C11 C11 120.1(4) 2_655
N1 C12 C13 122.5(5) .
C14 C13 C12 119.0(5) .
C13 C14 C15 118.9(5) .
C14 C15 C16 119.8(5) .
N1 C16 C15 121.6(5) .
C18 C17 P1 117.2(4) .
C20 C19 P1 114.5(4) .
C22 C21 P1 113.4(4) .
C24 C23 P2 115.2(5) .
C26 C25 P2 116.4(4) .
C28 C27 P2 112.8(4) .
O3 S1 O1 115.1(3) .
O3 S1 O2 115.7(3) .
O1 S1 O2 114.9(3) .
O3 S1 C29 102.1(3) .
O1 S1 C29 103.2(3) .
O2 S1 C29 102.9(3) .
F3 C29 F1 107.1(5) .
F3 C29 F2 107.6(5) .
F1 C29 F2 107.1(5) .
F3 C29 S1 113.3(4) .
F1 C29 S1 110.5(4) .
F2 C29 S1 111.0(4) .
Cl1 C1S Cl2 111.3(3) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C1 1.951(5) .
Pt1 N1 2.086(4) .
Pt1 P1 2.3170(12) .
Pt1 P2 2.3172(12) .
P1 C17 1.804(5) .
P1 C21 1.820(5) .
P1 C19 1.823(5) .
P2 C25 1.819(5) .
P2 C23 1.831(6) .
P2 C27 1.834(6) .
N1 C16 1.345(6) .
N1 C12 1.354(6) .
C1 C2 1.205(7) .
C2 C6 1.430(7) .
C3 C4 1.351(8) .
C3 C3 1.429(12) 2_655
C4 C5 1.426(7) .
C5 C6 1.408(7) .
C5 C5 1.445(10) 2_655
C6 C7 1.419(7) .
C7 C8 1.403(7) .
C7 C7 1.451(10) 2_655
C8 C9 1.399(8) .
C9 C10 1.415(8) .
C9 C9 1.440(11) 2_655
C10 C11 1.355(9) .
C11 C11 1.437(14) 2_655
C12 C13 1.381(7) .
C13 C14 1.377(8) .
C14 C15 1.379(8) .
C15 C16 1.384(8) .
C17 C18 1.539(7) .
C19 C20 1.525(8) .
C21 C22 1.523(8) .
C23 C24 1.491(9) .
C25 C26 1.529(7) .
C27 C28 1.514(10) .
S1 O3 1.429(4) .
S1 O1 1.432(4) .
S1 O2 1.436(4) .
S1 C29 1.817(6) .
C29 F3 1.317(7) .
C29 F1 1.341(7) .
C29 F2 1.341(8) .
C1S Cl1 1.764(6) .
C1S Cl2 1.764(6) .
