#------------------------------------------------------------------------------
#$Date: 2016-03-24 00:18:40 +0200 (Thu, 24 Mar 2016) $
#$Revision: 179530 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/27/4342737.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_4342737
loop_
_publ_author_name
'Poirier, Stéphanie'
'Roberts, Ryan J.'
'Le, Debbie'
'Leznoff, Daniel B.'
'Reber, Christian'
_publ_section_title
;
 Interpreting Effects of Structure Variations Induced by Temperature and
 Pressure on Luminescence Spectra of Platinum(II) Bis(dithiocarbamate)
 Compounds.
;
_journal_issue                   8
_journal_name_full               'Inorganic chemistry'
_journal_page_first              3728
_journal_page_last               3735
_journal_paper_doi               10.1021/ic5025718
_journal_volume                  54
_journal_year                    2015
_chemical_formula_moiety         'C22 H16 N6 Pt S4'
_chemical_formula_sum            'C22 H16 N6 Pt S4'
_chemical_formula_weight         687.77
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 116.2755(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.8473(8)
_cell_length_b                   11.6616(6)
_cell_length_c                   14.8428(8)
_cell_measurement_reflns_used    9950
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.46
_cell_measurement_theta_min      2.32
_cell_volume                     2304.4(2)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution
; 
 SHELXL-2013 (Sheldrick, 2013)
;
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            31926
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.347
_diffrn_reflns_theta_min         1.530
_exptl_absorpt_coefficient_mu    6.476
_exptl_absorpt_correction_T_max  0.752
_exptl_absorpt_correction_T_min  0.298
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Sheldrich , 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.982
_exptl_crystal_description       plate
_exptl_crystal_F_000             1328
_exptl_crystal_size_max          0.193
_exptl_crystal_size_mid          0.174
_exptl_crystal_size_min          0.044
_refine_diff_density_max         1.523
_refine_diff_density_min         -0.785
_refine_ls_extinction_coef       0.00236(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.198
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     300
_refine_ls_number_reflns         4224
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.198
_refine_ls_R_factor_all          0.0243
_refine_ls_R_factor_gt           0.0212
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
'w=1/[σ²(Fo²)+(0.0364P)²] 
 where P=(Fo²+2Fc²)/3'
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0513
_refine_ls_wR_factor_ref         0.0629
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4054
_reflns_number_total             4223
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ic5025718_si_002.cif
_cod_data_source_block           Pt(dopdtc)2_100K
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/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
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 

 Adding full bibliography for 4342737--4342738.cif.
;
_cod_database_code               4342737
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
Pt1 Pt 0.50942(2) 0.32044(2) 0.50338(2) 0.01259(8) Uani 1 1 d . .
S1 S 0.62466(11) 0.30175(12) 0.43897(12) 0.0178(3) Uani 1 1 d . .
S2 S 0.65520(9) 0.40711(11) 0.62063(10) 0.0137(3) Uani 1 1 d . .
S3 S 0.37269(9) 0.21370(11) 0.39438(10) 0.0155(3) Uani 1 1 d . .
S4 S 0.39484(10) 0.32799(10) 0.57115(11) 0.0144(3) Uani 1 1 d . .
N1 N 0.8071(3) 0.3845(3) 0.5661(4) 0.0136(10) Uani 1 1 d . .
N2 N 0.8859(3) 0.4232(4) 0.4634(4) 0.0165(10) Uani 1 1 d . .
N3 N 0.9617(3) 0.3924(3) 0.7084(4) 0.0137(10) Uani 1 1 d . .
N4 N 0.2503(3) 0.1671(3) 0.4808(4) 0.0120(10) Uani 1 1 d . .
N5 N 0.1029(3) 0.0870(4) 0.3587(4) 0.0170(10) Uani 1 1 d . .
N6 N 0.2239(3) 0.0895(4) 0.6115(4) 0.0194(10) Uani 1 1 d . .
C1 C 0.7108(4) 0.3684(4) 0.5456(4) 0.0114(11) Uani 1 1 d . .
C2 C 0.8485(4) 0.3429(5) 0.5002(4) 0.0149(11) Uani 1 1 d . .
C3 C 0.8509(4) 0.2272(5) 0.4815(5) 0.0195(12) Uani 1 1 d . .
H3 H 0.8234 0.1728 0.5100 0.023 Uiso 1 1 calc R U
C4 C 0.8938(5) 0.1919(5) 0.4206(5) 0.0206(14) Uani 1 1 d . .
H4 H 0.8959 0.1129 0.4061 0.025 Uiso 1 1 calc R U
C5 C 0.9338(4) 0.2741(5) 0.3812(5) 0.0200(14) Uani 1 1 d . .
H5 H 0.9640 0.2534 0.3389 0.024 Uiso 1 1 calc R U
C6 C 0.9281(4) 0.3887(5) 0.4061(4) 0.0186(12) Uani 1 1 d . .
H6 H 0.9563 0.4454 0.3802 0.022 Uiso 1 1 calc R U
C7 C 0.8749(4) 0.4458(5) 0.6545(5) 0.0138(12) Uani 1 1 d . .
C8 C 0.8491(4) 0.5527(4) 0.6770(5) 0.0160(12) Uani 1 1 d . .
H8 H 0.7868 0.5876 0.6348 0.019 Uiso 1 1 calc R U
C9 C 0.9168(4) 0.6059(5) 0.7622(5) 0.0209(13) Uani 1 1 d . .
H9 H 0.9020 0.6788 0.7811 0.025 Uiso 1 1 calc R U
C10 C 1.0072(4) 0.5521(5) 0.8206(4) 0.0202(13) Uani 1 1 d . .
H10 H 1.0551 0.5869 0.8806 0.024 Uiso 1 1 calc R U
C11 C 1.0267(4) 0.4466(5) 0.7901(4) 0.0187(12) Uani 1 1 d . .
H11 H 1.0896 0.4112 0.8296 0.022 Uiso 1 1 calc R U
C12 C 0.3265(4) 0.2291(4) 0.4810(4) 0.0125(11) Uani 1 1 d . .
C13 C 0.2028(4) 0.0763(4) 0.4094(5) 0.0120(12) Uani 1 1 d . .
C14 C 0.2579(5) -0.0149(4) 0.3997(4) 0.0159(12) Uani 1 1 d . .
H14 H 0.3287 -0.0187 0.4383 0.019 Uiso 1 1 calc R U
C15 C 0.2066(4) -0.0990(4) 0.3327(4) 0.0159(12) Uani 1 1 d . .
H15 H 0.2418 -0.1622 0.3230 0.019 Uiso 1 1 calc R U
C16 C 0.1027(4) -0.0922(5) 0.2784(4) 0.0188(12) Uani 1 1 d . .
H16 H 0.0657 -0.1504 0.2320 0.023 Uiso 1 1 calc R U
C17 C 0.0543(5) 0.0032(4) 0.2945(5) 0.0193(13) Uani 1 1 d . .
H17 H -0.0166 0.0084 0.2577 0.023 Uiso 1 1 calc R U
C18 C 0.2164(4) 0.1833(4) 0.5573(4) 0.0126(12) Uani 1 1 d . .
C19 C 0.1781(4) 0.2875(5) 0.5683(5) 0.0174(12) Uani 1 1 d . .
H19 H 0.1741 0.3509 0.5265 0.021 Uiso 1 1 calc R U
C20 C 0.1462(4) 0.2960(5) 0.6412(5) 0.0243(14) Uani 1 1 d . .
H20 H 0.1196 0.3662 0.6515 0.029 Uiso 1 1 calc R U
C21 C 0.1530(5) 0.2011(5) 0.7002(5) 0.0272(15) Uani 1 1 d . .
H21 H 0.1310 0.2050 0.7513 0.033 Uiso 1 1 calc R U
C22 C 0.1924(4) 0.1006(5) 0.6829(5) 0.0261(14) Uani 1 1 d . .
H22 H 0.1975 0.0360 0.7239 0.031 Uiso 1 1 calc R U
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'
S S 0.1246 0.1234 '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
S1 Pt1 S3 103.92(5)
S1 Pt1 S2 74.69(5)
S3 Pt1 S2 173.32(4)
S1 Pt1 S4 176.63(5)
S3 Pt1 S4 74.97(5)
S2 Pt1 S4 106.04(5)
C1 S1 Pt1 87.85(17)
C1 S2 Pt1 87.47(17)
C12 S3 Pt1 86.46(18)
C12 S4 Pt1 86.03(17)
C1 N1 C7 121.6(4)
C1 N1 C2 121.9(4)
C7 N1 C2 116.5(4)
C2 N2 C6 117.0(5)
C11 N3 C7 116.4(5)
C12 N4 C13 122.3(5)
C12 N4 C18 121.0(4)
C13 N4 C18 116.6(4)
C17 N5 C13 116.6(5)
C18 N6 C22 115.6(5)
N1 C1 S2 126.1(4)
N1 C1 S1 124.0(4)
S2 C1 S1 109.9(3)
N2 C2 C3 123.7(5)
N2 C2 N1 114.9(5)
C3 C2 N1 121.3(5)
C4 C3 C2 119.0(5)
C3 C4 C5 118.6(5)
C4 C5 C6 117.4(5)
N2 C6 C5 124.2(5)
N3 C7 C8 124.8(5)
N3 C7 N1 114.6(5)
C8 C7 N1 120.6(5)
C9 C8 C7 117.6(5)
C8 C9 C10 119.0(5)
C11 C10 C9 118.9(5)
N3 C11 C10 123.3(5)
N4 C12 S3 124.0(4)
N4 C12 S4 124.8(4)
S3 C12 S4 111.1(3)
N5 C13 C14 124.8(5)
N5 C13 N4 113.8(4)
C14 C13 N4 121.4(5)
C15 C14 C13 117.6(6)
C14 C15 C16 119.9(5)
C15 C16 C17 117.9(5)
N5 C17 C16 123.3(6)
N6 C18 C19 125.4(5)
N6 C18 N4 113.7(4)
C19 C18 N4 120.8(5)
C20 C19 C18 117.6(6)
C19 C20 C21 119.2(6)
C20 C21 C22 118.5(6)
N6 C22 C21 123.5(6)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Pt1 S1 2.3103(14)
Pt1 S3 2.3195(12)
Pt1 S2 2.3238(12)
Pt1 S4 2.3299(13)
S1 C1 1.718(5)
S2 C1 1.716(5)
S3 C12 1.713(5)
S4 C12 1.718(5)
N1 C1 1.336(6)
N1 C7 1.440(7)
N1 C2 1.450(7)
N2 C2 1.324(7)
N2 C6 1.323(7)
N3 C11 1.328(7)
N3 C7 1.333(7)
N4 C12 1.342(6)
N4 C13 1.442(7)
N4 C18 1.444(7)
N5 C17 1.332(7)
N5 C13 1.340(7)
N6 C18 1.332(7)
N6 C22 1.341(7)
C2 C3 1.381(7)
C3 C4 1.378(8)
C4 C5 1.387(8)
C5 C6 1.400(8)
C7 C8 1.388(8)
C8 C9 1.367(8)
C9 C10 1.385(8)
C10 C11 1.385(8)
C13 C14 1.388(8)
C14 C15 1.364(8)
C15 C16 1.391(7)
C16 C17 1.400(8)
C18 C19 1.381(7)
C19 C20 1.363(9)
C20 C21 1.388(9)
C21 C22 1.383(8)
