#------------------------------------------------------------------------------
#$Date: 2017-05-05 11:54:29 +0300 (Fri, 05 May 2017) $
#$Revision: 196243 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/04/29/7042905.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_7042905
loop_
_publ_author_name
'Poirier, Stéphanie'
'Rahmani, Feriel'
'Reber, Christian'
_publ_section_title
;
 Large d-d luminescence energy variations in square-planar
 bis(dithiocarbamate) platinum(ii) and palladium(ii) complexes with
 near-identical MS4 motifs: a variable-pressure study.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              5279
_journal_page_last               5287
_journal_paper_doi               10.1039/c7dt00545h
_journal_volume                  46
_journal_year                    2017
_chemical_formula_moiety         'C28 H26 N4 Pt S4'
_chemical_formula_sum            'C28 H26 N4 Pt S4'
_chemical_formula_weight         741.86
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2016-08-02
_audit_creation_method
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_audit_update_record
;
2017-01-16 deposited with the CCDC.
2017-03-27 downloaded from the CCDC.
;
_cell_angle_alpha                74.9490(10)
_cell_angle_beta                 80.0000(10)
_cell_angle_gamma                71.4280(10)
_cell_formula_units_Z            1
_cell_length_a                   6.4423(2)
_cell_length_b                   10.0534(3)
_cell_length_c                   11.5378(3)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    150
_cell_measurement_theta_max      60.704
_cell_measurement_theta_min      3.470
_cell_volume                     680.67(3)
_computing_cell_refinement
;
SAINT (2013) V8.37A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_collection
;
APEX 2 (2013) Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_data_reduction
;
SAINT (2013) V8.37A; Integration Software for Single Crystal Data.
Bruker AXS Inc., Madison, WI 53719-1173.
;
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_diffrn_ambient_temperature      150
_diffrn_detector                 'CMOS Area detector'
_diffrn_detector_area_resol_mean 10.24
_diffrn_detector_type            'Bruker Photon 100 CMOS Detector'
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device       'k-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker Venture Metaljet'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_collimation    'Focusing mirrors'
_diffrn_radiation_monochromator  'Helios MX Mirror Optics'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34139
_diffrn_reflns_av_R_equivalents  0.0443
_diffrn_reflns_av_unetI/netI     0.0187
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            26728
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        53.594
_diffrn_reflns_theta_max         60.673
_diffrn_reflns_theta_min         3.468
_diffrn_source                   'Metal Jet'
_diffrn_source_target            Ga
_diffrn_source_type              'Gallium Liquid Metal Jet Source'
_exptl_absorpt_coefficient_mu    8.661
_exptl_absorpt_correction_T_max  0.1217
_exptl_absorpt_correction_T_min  0.0310
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1265 before and 0.0659 after correction.
The Ratio of minimum to maximum transmission is 0.2547.
The λ/2 correction factor is 0.00150.
;
_exptl_crystal_colour            'clear light yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_description       Needle
_exptl_crystal_F_000             364
_exptl_crystal_preparation
'synthesized according to litterature procedure'
_exptl_crystal_recrystallization_method 'crystallized from DMSO/EtOH/acetone'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.09
_refine_diff_density_max         1.793
_refine_diff_density_min         -0.678
_refine_diff_density_rms         0.144
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.168
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     169
_refine_ls_number_reflns         3122
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.168
_refine_ls_R_factor_all          0.0283
_refine_ls_R_factor_gt           0.0281
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0509P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0672
_refine_ls_wR_factor_ref         0.0673
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3114
_reflns_number_total             3122
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7dt00545h2.cif
_cod_data_source_block           rebe822
_cod_depositor_comments
;
The following automatic conversions were performed:

'_diffrn_radiation_probe' value 'X-ray' changed to 'x-ray' according
to
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/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 4973 2017-02-22 13:04:09Z antanas 
;
_cod_database_code               7042905
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.509
_shelx_estimated_absorpt_t_min   0.357
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C9(H9A,H9B)
2.b Aromatic/amide H refined with riding coordinates:
 C4(H4), C5(H5), C6(H6), C7(H7), C8(H8), C11(H11), C13(H13), C14(H14), C15(H15)
;
_shelx_shelxl_version_number     2014/7
_olex2_date_sample_data_collection 2016-07-29
_olex2_date_sample_submission    2016-07-22
_olex2_exptl_crystal_mounting_method 'mounted on a cryoloop'
_olex2_submission_original_sample_id 'SPoirier_Pt(NBADTC)2 '
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Pt1 Pt 1.0000 1.0000 1.0000 0.03192(7) Uani 1 2 d S T P
S1 S 0.82322(12) 0.82141(8) 1.04777(6) 0.03566(14) Uani 1 1 d . . .
S2 S 0.82817(12) 1.03110(8) 0.83021(6) 0.03702(15) Uani 1 1 d . . .
N1 N 0.5927(4) 0.8416(3) 0.8649(2) 0.0337(5) Uani 1 1 d . . .
C1 C 0.7256(5) 0.8898(3) 0.9076(2) 0.0326(5) Uani 1 1 d . . .
C2 C 0.5069(5) 0.7233(3) 0.9388(3) 0.0373(6) Uani 1 1 d . . .
H2A H 0.3575 0.7628 0.9722 0.045 Uiso 1 1 calc R . .
H2B H 0.5960 0.6730 1.0053 0.045 Uiso 1 1 calc R . .
C3 C 0.5091(5) 0.6181(3) 0.8654(2) 0.0346(5) Uani 1 1 d . . .
C4 C 0.3148(5) 0.6173(3) 0.8281(3) 0.0409(6) Uani 1 1 d . . .
H4 H 0.1812 0.6795 0.8509 0.049 Uiso 1 1 calc R . .
C5 C 0.3207(6) 0.5239(4) 0.7572(3) 0.0501(7) Uani 1 1 d . . .
H5 H 0.1915 0.5252 0.7308 0.060 Uiso 1 1 calc R . .
C6 C 0.5174(8) 0.4291(4) 0.7254(4) 0.0567(9) Uani 1 1 d . . .
H6 H 0.5209 0.3670 0.6772 0.068 Uiso 1 1 calc R . .
C7 C 0.7097(6) 0.4262(4) 0.7653(3) 0.0508(7) Uani 1 1 d . . .
H7 H 0.8419 0.3607 0.7453 0.061 Uiso 1 1 calc R . .
C8 C 0.7053(5) 0.5202(4) 0.8344(3) 0.0425(6) Uani 1 1 d . . .
H8 H 0.8351 0.5180 0.8607 0.051 Uiso 1 1 calc R . .
C9 C 0.4967(5) 0.9205(3) 0.7509(3) 0.0374(6) Uani 1 1 d . . .
H9A H 0.5086 1.0177 0.7326 0.045 Uiso 1 1 calc R . .
H9B H 0.3415 0.9266 0.7616 0.045 Uiso 1 1 calc R . .
C10 C 0.6047(5) 0.8524(3) 0.6449(3) 0.0392(6) Uani 1 1 d . . .
C11 C 0.4749(6) 0.8315(4) 0.5708(3) 0.0468(7) Uani 1 1 d . . .
H11 H 0.3233 0.8565 0.5905 0.056 Uiso 1 1 calc R . .
N12 N 0.5576(7) 0.7764(4) 0.4715(3) 0.0601(8) Uani 1 1 d . . .
C13 C 0.7758(8) 0.7409(6) 0.4450(4) 0.0658(11) Uani 1 1 d . . .
H13 H 0.8351 0.7026 0.3772 0.079 Uiso 1 1 calc R . .
C14 C 0.9169(7) 0.7581(6) 0.5126(4) 0.0683(11) Uani 1 1 d . . .
H14 H 1.0680 0.7315 0.4913 0.082 Uiso 1 1 calc R . .
C15 C 0.8293(6) 0.8165(5) 0.6140(3) 0.0547(9) Uani 1 1 d . . .
H15 H 0.9214 0.8310 0.6603 0.066 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 0.0140 0.0070 '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 0.0240 0.0130 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.2920 0.4290 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -5.3890 5.5590 '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
S1 Pt1 S1 180.0 2_777 .
S2 Pt1 S1 75.16(2) 2_777 2_777
S2 Pt1 S1 75.17(2) . .
S2 Pt1 S1 104.83(2) 2_777 .
S2 Pt1 S1 104.83(2) . 2_777
S2 Pt1 S2 179.999(15) . 2_777
C1 S1 Pt1 87.32(10) . .
C1 S2 Pt1 87.46(10) . .
C1 N1 C2 121.0(2) . .
C1 N1 C9 120.4(3) . .
C9 N1 C2 117.7(2) . .
S1 C1 S2 110.00(16) . .
N1 C1 S1 125.4(2) . .
N1 C1 S2 124.6(2) . .
N1 C2 H2A 109.3 . .
N1 C2 H2B 109.3 . .
N1 C2 C3 111.6(2) . .
H2A C2 H2B 108.0 . .
C3 C2 H2A 109.3 . .
C3 C2 H2B 109.3 . .
C4 C3 C2 120.8(3) . .
C8 C3 C2 120.3(3) . .
C8 C3 C4 118.9(3) . .
C3 C4 H4 120.0 . .
C5 C4 C3 120.0(3) . .
C5 C4 H4 120.0 . .
C4 C5 H5 119.9 . .
C6 C5 C4 120.3(3) . .
C6 C5 H5 119.9 . .
C5 C6 H6 120.0 . .
C5 C6 C7 120.0(3) . .
C7 C6 H6 120.0 . .
C6 C7 H7 120.0 . .
C8 C7 C6 120.0(3) . .
C8 C7 H7 120.0 . .
C3 C8 H8 119.6 . .
C7 C8 C3 120.7(3) . .
C7 C8 H8 119.6 . .
N1 C9 H9A 108.8 . .
N1 C9 H9B 108.8 . .
N1 C9 C10 113.9(2) . .
H9A C9 H9B 107.7 . .
C10 C9 H9A 108.8 . .
C10 C9 H9B 108.8 . .
C11 C10 C9 119.6(3) . .
C15 C10 C9 122.6(3) . .
C15 C10 C11 117.8(3) . .
C10 C11 H11 118.3 . .
N12 C11 C10 123.4(3) . .
N12 C11 H11 118.3 . .
C13 N12 C11 117.3(3) . .
N12 C13 H13 118.3 . .
N12 C13 C14 123.4(4) . .
C14 C13 H13 118.3 . .
C13 C14 H14 120.6 . .
C13 C14 C15 118.7(4) . .
C15 C14 H14 120.6 . .
C10 C15 C14 119.4(3) . .
C10 C15 H15 120.3 . .
C14 C15 H15 120.3 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 S1 2.3227(7) 2_777
Pt1 S1 2.3227(7) .
Pt1 S2 2.3184(7) .
Pt1 S2 2.3185(7) 2_777
S1 C1 1.728(3) .
S2 C1 1.728(3) .
N1 C1 1.321(4) .
N1 C2 1.475(4) .
N1 C9 1.472(4) .
C2 H2A 0.9700 .
C2 H2B 0.9700 .
C2 C3 1.512(4) .
C3 C4 1.396(4) .
C3 C8 1.388(4) .
C4 H4 0.9300 .
C4 C5 1.385(5) .
C5 H5 0.9300 .
C5 C6 1.378(6) .
C6 H6 0.9300 .
C6 C7 1.383(6) .
C7 H7 0.9300 .
C7 C8 1.378(5) .
C8 H8 0.9300 .
C9 H9A 0.9700 .
C9 H9B 0.9700 .
C9 C10 1.511(4) .
C10 C11 1.389(4) .
C10 C15 1.381(5) .
C11 H11 0.9300 .
C11 N12 1.354(5) .
N12 C13 1.336(6) .
C13 H13 0.9300 .
C13 C14 1.372(6) .
C14 H14 0.9300 .
C14 C15 1.395(5) .
C15 H15 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
Pt1 S1 C1 S2 2.12(13)
Pt1 S1 C1 N1 -178.0(2)
Pt1 S2 C1 S1 -2.13(13)
Pt1 S2 C1 N1 178.0(2)
N1 C2 C3 C4 -104.4(3)
N1 C2 C3 C8 75.8(4)
N1 C9 C10 C11 131.4(3)
N1 C9 C10 C15 -52.2(4)
C1 N1 C2 C3 -138.4(3)
C1 N1 C9 C10 103.7(3)
C2 N1 C1 S1 2.3(4)
C2 N1 C1 S2 -177.9(2)
C2 N1 C9 C10 -86.5(3)
C2 C3 C4 C5 177.6(3)
C2 C3 C8 C7 -178.5(3)
C3 C4 C5 C6 1.5(5)
C4 C3 C8 C7 1.8(5)
C4 C5 C6 C7 0.5(6)
C5 C6 C7 C8 -1.4(6)
C6 C7 C8 C3 0.3(6)
C8 C3 C4 C5 -2.7(5)
C9 N1 C1 S1 171.7(2)
C9 N1 C1 S2 -8.4(4)
C9 N1 C2 C3 51.8(3)
C9 C10 C11 N12 177.4(3)
C9 C10 C15 C14 -178.0(4)
C10 C11 N12 C13 0.1(6)
C11 C10 C15 C14 -1.5(6)
C11 N12 C13 C14 -0.3(7)
N12 C13 C14 C15 -0.4(8)
C13 C14 C15 C10 1.3(8)
C15 C10 C11 N12 0.8(6)
