#------------------------------------------------------------------------------
#$Date: 2016-03-25 14:28:04 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179897 $
#$URL: svn://www.crystallography.net/cod/cif/7/01/93/7019346.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_7019346
loop_
_publ_author_name
'Pei, Wen-Bo'
'Wu, Jian-Sheng'
'Ren, Xiao-Ming'
'Tian, Zheng-Fang'
'Xie, Jingli'
_publ_section_title
;
 Observation of divergent isotope effects as well as metal ion-modulated
 T(C) and spin-canting nature in isostructural supramolecular magnets.
;
_journal_issue                   25
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              7609
_journal_page_last               7619
_journal_paper_doi               10.1039/c2dt30215b
_journal_volume                  41
_journal_year                    2012
_chemical_formula_moiety         'C8 N4 Pt S4, C5 H6 D N2'
_chemical_formula_sum            'C13 H6 D N6 Pt S4'
_chemical_formula_weight         571.61
_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                 94.933(7)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   41.300(11)
_cell_length_b                   6.4777(18)
_cell_length_c                   12.878(4)
_cell_measurement_reflns_used    3568
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      25.99
_cell_measurement_theta_min      0.99
_cell_volume                     3432.5(17)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0426
_diffrn_reflns_limit_h_max       50
_diffrn_reflns_limit_h_min       -49
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            9934
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         0.99
_exptl_absorpt_coefficient_mu    8.670
_exptl_absorpt_correction_T_max  0.420
_exptl_absorpt_correction_T_min  0.367
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS, Bruker(2000)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    2.212
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle-like
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         1.003
_refine_diff_density_min         -0.981
_refine_diff_density_rms         0.217
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.144
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     220
_refine_ls_number_reflns         3340
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0335
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0719P)²+5.7699P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0945
_refine_ls_wR_factor_ref         0.1253
_reflns_number_gt                2719
_reflns_number_total             3340
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2dt30215b.txt
_cod_data_source_block           771444
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               7019346
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 0.2500 0.2500 0.0000 0.03401(16) Uani 1 2 d S
Pt2 Pt 0.0000 0.5000 0.5000 0.04122(17) Uani 1 2 d S
S1 S 0.23298(6) 0.0811(3) 0.13848(18) 0.0424(5) Uani 1 1 d .
S2 S 0.22445(6) 0.5369(3) 0.04773(19) 0.0446(5) Uani 1 1 d .
S3 S -0.01444(6) 0.2565(4) 0.38034(19) 0.0492(6) Uani 1 1 d .
S4 S 0.03023(6) 0.6552(4) 0.38592(18) 0.0525(6) Uani 1 1 d .
N1 N 0.1827(2) 0.1555(14) 0.3548(7) 0.065(2) Uani 1 1 d .
N2 N 0.1702(2) 0.7146(12) 0.2455(7) 0.061(2) Uani 1 1 d .
N3 N -0.0665(2) -0.2000(14) 0.3435(9) 0.075(3) Uani 1 1 d .
N4 N 0.0844(2) 1.1076(14) 0.3683(7) 0.069(3) Uani 1 1 d .
N5 N 0.1492(2) 0.7975(13) 0.4561(6) 0.057(2) Uani 1 1 d .
D5A D 0.1604 0.8362 0.4063 0.068 Uiso 1 1 d R
N6 N 0.09978(18) 0.6111(12) 0.6932(6) 0.0497(18) Uani 1 1 d .
H6A H 0.09778(18) 0.6894(12) 0.7462(6) 0.060 Uiso 1 1 d R
H6B H 0.09110(18) 0.4903(12) 0.6906(6) 0.060 Uiso 1 1 d R
C1 C 0.1945(3) 0.2045(13) 0.2884(8) 0.050(2) Uani 1 1 d .
C2 C 0.2101(2) 0.2648(11) 0.1943(7) 0.0368(18) Uani 1 1 d .
C3 C 0.2069(2) 0.4575(12) 0.1558(7) 0.0392(18) Uani 1 1 d .
C4 C 0.1879(2) 0.6061(13) 0.2028(7) 0.0421(19) Uani 1 1 d .
C5 C -0.0540(2) -0.0691(15) 0.3934(9) 0.055(3) Uani 1 1 d .
C6 C -0.0404(2) 0.1007(13) 0.4470(6) 0.0412(19) Uani 1 1 d .
C7 C 0.0672(3) 0.9981(14) 0.4039(8) 0.054(2) Uani 1 1 d .
C8 C 0.0453(2) 0.8630(13) 0.4546(7) 0.0412(19) Uani 1 1 d .
C9 C 0.1469(2) 0.9229(14) 0.5365(7) 0.044(2) Uani 1 1 d .
H9A H 0.1568(2) 1.0517(14) 0.5371(7) 0.053 Uiso 1 1 d R
C10 C 0.13021(19) 0.8665(13) 0.6173(7) 0.043(2) Uani 1 1 d .
H10A H 0.12859(19) 0.9577(13) 0.6724(7) 0.052 Uiso 1 1 d R
C11 C 0.1153(2) 0.6730(13) 0.6198(6) 0.0399(18) Uani 1 1 d .
C12 C 0.1185(3) 0.5451(15) 0.5265(8) 0.055(2) Uani 1 1 d .
H12A H 0.1089(3) 0.4152(15) 0.5213(8) 0.066 Uiso 1 1 d R
C13 C 0.1349(2) 0.6148(17) 0.4504(7) 0.056(2) Uani 1 1 d .
H13A H 0.1365(2) 0.5337(17) 0.3914(7) 0.068 Uiso 1 1 d R
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
D D 0.0000 0.0000 '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
S2 Pt1 S2 180.00(16) 7 .
S2 Pt1 S1 89.96(8) 7 7
S2 Pt1 S1 90.04(8) . 7
S2 Pt1 S1 90.04(8) 7 .
S2 Pt1 S1 89.96(8) . .
S1 Pt1 S1 180.00(15) 7 .
S4 Pt2 S4 180.00(10) 5_566 .
S4 Pt2 S3 90.27(9) 5_566 .
S4 Pt2 S3 89.73(9) . .
S4 Pt2 S3 89.73(9) 5_566 5_566
S4 Pt2 S3 90.27(9) . 5_566
S3 Pt2 S3 180.0 . 5_566
C2 S1 Pt1 102.4(3) . .
C3 S2 Pt1 102.5(3) . .
C6 S3 Pt2 101.9(3) . .
C8 S4 Pt2 102.3(3) . .
C13 N5 C9 121.9(8) . .
C13 N5 D5A 119.0 . .
C9 N5 D5A 119.0 . .
H6A N6 H6B 120.0 . .
H6A N6 C11 120.0(5) . .
H6B N6 C11 120.0(5) . .
N1 C1 C2 177.5(11) . .
C3 C2 C1 120.8(8) . .
C3 C2 S1 122.0(7) . .
C1 C2 S1 117.1(6) . .
C2 C3 C4 121.1(8) . .
C2 C3 S2 123.0(7) . .
C4 C3 S2 115.9(6) . .
N2 C4 C3 173.3(9) . .
N3 C5 C6 174.7(11) . .
C8 C6 C5 121.9(9) 5_566 .
C8 C6 S3 121.2(7) 5_566 .
C5 C6 S3 116.8(7) . .
N4 C7 C8 177.1(12) . .
C6 C8 C7 118.5(8) 5_566 .
C6 C8 S4 124.1(7) 5_566 .
C7 C8 S4 117.2(7) . .
H9A C9 N5 119.5(5) . .
H9A C9 C10 119.5(5) . .
N5 C9 C10 120.9(9) . .
H10A C10 C9 119.5(5) . .
H10A C10 C11 119.5(5) . .
C9 C10 C11 121.1(8) . .
N6 C11 C10 124.0(8) . .
N6 C11 C12 121.5(9) . .
C10 C11 C12 114.5(8) . .
H12A C12 C13 120.0(6) . .
H12A C12 C11 120.0(6) . .
C13 C12 C11 120.1(10) . .
H13A C13 C12 119.3(6) . .
H13A C13 N5 119.3(5) . .
C12 C13 N5 121.4(9) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 S2 2.248(2) 7
Pt1 S2 2.248(2) .
Pt1 S1 2.255(2) 7
Pt1 S1 2.255(2) .
Pt2 S4 2.246(2) 5_566
Pt2 S4 2.246(2) .
Pt2 S3 2.249(2) .
Pt2 S3 2.249(2) 5_566
S1 C2 1.715(8) .
S2 C3 1.704(9) .
S3 C6 1.750(8) .
S4 C8 1.699(9) .
N1 C1 1.069(12) .
N2 C4 1.185(11) .
N3 C5 1.160(13) .
N4 C7 1.129(12) .
N5 C13 1.322(13) .
N5 C9 1.326(12) .
N5 D5A 0.8600 .
N6 H6A 0.8600 .
N6 H6B 0.8600 .
N6 C11 1.253(11) .
C1 C2 1.472(13) .
C2 C3 1.346(11) .
C3 C4 1.409(12) .
C5 C6 1.390(14) .
C6 C8 1.321(12) 5_566
C7 C8 1.453(12) .
C8 C6 1.321(12) 5_566
C9 H9A 0.9300 .
C9 C10 1.346(12) .
C10 H10A 0.9300 .
C10 C11 1.397(12) .
C11 C12 1.475(12) .
C12 H12A 0.9300 .
C12 C13 1.318(15) .
C13 H13A 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N5 D5A N2 0.86 2.28 2.966(12) 136.4 .
N5 D5A N1 0.86 2.38 3.050(12) 134.9 1_565
N6 H6A N4 0.86 2.16 3.009(11) 170.2 6_576
N6 H6B N3 0.86 2.16 3.014(12) 170.1 5_556
