#------------------------------------------------------------------------------
#$Date: 2019-11-28 12:35:29 +0200 (Thu, 28 Nov 2019) $
#$Revision: 243825 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/23/7702322.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_7702322
loop_
_publ_author_name
'Bois, Hugues'
'Connelly, Neil G.'
'Crossley, John G.'
'Guillorit, Jean-Christophe'
'Lewis, Gareth R.'
'Orpen, A. Guy'
'Thornton, Peter'
_publ_section_title
;
 Structural studies of [Pt(CNMe)4][M(mnt)2]n {M = Pd or Pt,
 mnt = [S2C2(CN)2]2−, n = 1 or 2}:
 structure-dependent paramagnetism of three crystal forms of
 [Pt(CNMe)4][Pt(mnt)2]2
;
_journal_issue                   17
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              2833
_journal_paper_doi               10.1039/a803456g
_journal_year                    1998
_chemical_formula_sum            'C24 H12 N12 Pt3 S8'
_chemical_formula_weight         1310.194
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                100.323(10)
_cell_angle_beta                 91.272(12)
_cell_angle_gamma                96.547(11)
_cell_formula_units_Z            2
_cell_length_a                   11.069(2)
_cell_length_b                   12.463(3)
_cell_length_c                   13.514(3)
_cell_measurement_reflns_used    195
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      2.04
_cell_volume                     1820.4(7)
_computing_cell_refinement       'local programs'
_computing_data_collection       'Siemens SMART'
_computing_data_reduction        'Siemens SAINT'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measurement_device       'Siemens SMART CCD diffractometer'
_diffrn_measurement_method       'ω rotation with narrow frames'
_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  0.0585
_diffrn_reflns_av_sigmaI/netI    0.0481
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7818
_diffrn_reflns_theta_max         23.25
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    11.994
_exptl_absorpt_correction_T_max  0.976
_exptl_absorpt_correction_T_min  0.477
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.390
_exptl_crystal_density_meas      ?
_exptl_crystal_description       cuboid
_exptl_crystal_F_000             1204
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         1.346
_refine_diff_density_min         -1.916
_refine_diff_density_rms         0.237
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.183
_refine_ls_goodness_of_fit_obs   1.182
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     431
_refine_ls_number_reflns         5056
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.206
_refine_ls_restrained_S_obs      1.182
_refine_ls_R_factor_all          0.0548
_refine_ls_R_factor_obs          0.0493
_refine_ls_shift/esd_max         -0.032
_refine_ls_shift/esd_mean        0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0592P)²+18.6616P] where  P=(Fo²+2Fc²)/3''
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1364
_refine_ls_wR_factor_obs         0.1274
_reflns_number_observed          4673
_reflns_number_total             5103
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            g803456.txt
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

data item '_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0592P)^2^+18.6616P] where P=(Fo^2^+2Fc^2^)/3''
was changed to 'calc'. A new data item '_refine_ls_weighting_details'
was created with the value set to
'w=1/[\s^2^(Fo^2^)+(0.0592P)^2^+18.6616P] where P=(Fo^2^+2Fc^2^)/3''.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_cell_volume        1820.5(7)
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7702322
loop_
_symmetry_equiv_pos_as_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_thermal_displace_type
_atom_site_occupancy
_atom_site_calc_flag
_atom_site_refinement_flags
Pt1 Pt 0.0000 0.0000 0.0000 0.0403(2) Uani 1 d S
Pt2 Pt -0.5000 0.5000 0.5000 0.0556(2) Uani 1 d S
Pt3 Pt -0.02489(5) -0.34906(4) 0.04791(4) 0.0468(2) Uani 1 d .
Pt4 Pt -0.21318(5) 0.36686(5) 0.49429(4) 0.0497(2) Uani 1 d .
S1 S 0.0837(3) -0.2646(3) -0.0629(3) 0.0558(9) Uani 1 d .
S2 S 0.1242(4) -0.2871(3) 0.1686(3) 0.0571(9) Uani 1 d .
S3 S -0.1294(4) -0.4365(3) 0.1582(3) 0.0614(10) Uani 1 d .
S4 S -0.1738(3) -0.4159(3) -0.0721(3) 0.0547(9) Uani 1 d .
S5 S -0.1983(4) 0.2484(3) 0.3489(3) 0.0605(9) Uani 1 d .
S6 S -0.2898(4) 0.2262(3) 0.5679(3) 0.0569(9) Uani 1 d .
S7 S -0.2161(4) 0.4834(3) 0.6422(3) 0.0582(9) Uani 1 d .
S8 S -0.1429(4) 0.5082(3) 0.4191(3) 0.0594(9) Uani 1 d .
N1 N 0.2525(11) 0.1317(10) -0.0054(8) 0.049(3) Uani 1 d .
N2 N 0.0477(11) -0.0164(10) 0.2223(10) 0.053(3) Uani 1 d .
N3 N -0.5340(11) 0.2802(11) 0.3447(9) 0.056(3) Uani 1 d .
N4 N -0.5936(11) 0.3469(10) 0.6459(9) 0.056(3) Uani 1 d .
N5 N 0.3711(14) -0.0947(13) -0.0780(13) 0.081(4) Uani 1 d .
N6 N 0.4151(15) -0.1058(15) 0.2149(13) 0.088(5) Uani 1 d .
N7 N -0.4075(16) -0.6247(13) 0.1716(14) 0.094(5) Uani 1 d .
N8 N -0.4601(16) -0.6037(14) -0.1116(14) 0.092(5) Uani 1 d .
N9 N -0.2422(14) -0.0476(12) 0.2416(11) 0.075(4) Uani 1 d .
N10 N -0.3639(14) -0.0741(13) 0.5144(11) 0.078(4) Uani 1 d .
N11 N -0.1598(15) 0.7763(13) 0.7551(12) 0.084(4) Uani 1 d .
N12 N -0.0667(17) 0.8079(15) 0.4713(13) 0.092(5) Uani 1 d .
C1 C 0.1589(13) 0.0850(11) -0.0033(10) 0.045(3) Uani 1 d .
C2 C 0.3705(13) 0.1897(15) -0.0175(15) 0.075(5) Uani 1 d .
H2A H 0.3874(53) 0.2518(64) 0.0363(56) 0.112 Uiso 1 calc R
H2B H 0.3706(40) 0.2145(94) -0.0808(46) 0.112 Uiso 1 calc R
H2C H 0.4318(19) 0.1414(35) -0.0160(100) 0.112 Uiso 1 calc R
C3 C 0.0310(12) -0.0114(10) 0.1418(12) 0.046(3) Uani 1 d .
C4 C 0.0730(20) -0.0252(18) 0.3247(12) 0.089(6) Uani 1 d .
H4A H 0.0341(115) -0.0940(57) 0.3372(33) 0.133 Uiso 1 calc R
H4B H 0.0427(123) 0.0340(72) 0.3689(12) 0.133 Uiso 1 calc R
H4C H 0.1594(21) -0.0215(126) 0.3366(33) 0.133 Uiso 1 calc R
C5 C -0.5179(13) 0.3632(13) 0.3983(11) 0.053(3) Uani 1 d .
C6 C -0.5439(17) 0.1763(13) 0.2774(12) 0.068(4) Uani 1 d .
H6A H -0.6248(36) 0.1595(48) 0.2472(70) 0.102 Uiso 1 calc R
H6B H -0.5275(110) 0.1201(20) 0.3142(21) 0.102 Uiso 1 calc R
H6C H -0.4862(78) 0.1798(34) 0.2258(54) 0.102 Uiso 1 calc R
C7 C -0.5544(12) 0.4085(14) 0.5967(10) 0.053(4) Uani 1 d .
C8 C -0.6414(17) 0.2654(14) 0.7018(13) 0.073(5) Uani 1 d .
H8A H -0.6680(108) 0.3009(14) 0.7652(43) 0.110 Uiso 1 calc R
H8B H -0.5792(39) 0.2207(68) 0.7133(84) 0.110 Uiso 1 calc R
H8C H -0.7091(76) 0.2200(68) 0.6643(45) 0.110 Uiso 1 calc R
C9 C 0.2125(13) -0.2039(12) 0.0079(11) 0.054(4) Uani 1 d .
C10 C 0.3031(14) -0.1426(12) -0.0382(12) 0.054(3) Uani 1 d .
C11 C 0.2276(12) -0.2120(11) 0.1086(10) 0.050(3) Uani 1 d .
C12 C 0.3345(14) -0.1524(14) 0.1659(12) 0.060(4) Uani 1 d .
C13 C -0.2562(15) -0.5017(12) 0.0864(11) 0.056(4) Uani 1 d .
C14 C -0.3422(16) -0.5695(13) 0.1328(13) 0.065(4) Uani 1 d .
C15 C -0.2722(13) -0.4948(11) -0.0111(11) 0.052(3) Uani 1 d .
C16 C -0.3769(16) -0.5539(14) -0.0659(14) 0.069(4) Uani 1 d .
C17 C -0.2493(13) 0.1264(12) 0.3789(10) 0.054(3) Uani 1 d .
C18 C -0.2458(14) 0.0276(13) 0.3030(11) 0.057(4) Uani 1 d .
C19 C -0.2883(13) 0.1158(12) 0.4735(9) 0.050(3) Uani 1 d .
C20 C -0.3324(14) 0.0098(15) 0.4969(11) 0.058(4) Uani 1 d .
C21 C -0.1661(13) 0.6087(11) 0.6122(12) 0.055(4) Uani 1 d .
C22 C -0.1619(15) 0.7030(14) 0.6892(13) 0.064(4) Uani 1 d .
C23 C -0.1363(12) 0.6184(12) 0.5178(11) 0.050(3) Uani 1 d .
C24 C -0.0940(17) 0.7274(15) 0.4939(13) 0.068(4) Uani 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'
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
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 Pt1 C1 180.0 2 .
C1 Pt1 C3 88.8(5) 2 .
C1 Pt1 C3 91.2(5) . .
C1 Pt1 C3 91.2(5) 2 2
C1 Pt1 C3 88.8(5) . 2
C3 Pt1 C3 180.0 . 2
C7 Pt2 C7 179.997(3) 2_466 .
C7 Pt2 C5 86.6(6) 2_466 2_466
C7 Pt2 C5 93.4(6) . 2_466
C7 Pt2 C5 93.4(6) 2_466 .
C7 Pt2 C5 86.6(6) . .
C5 Pt2 C5 179.999(2) 2_466 .
S2 Pt3 S3 89.03(14) . .
S2 Pt3 S4 178.39(14) . .
S3 Pt3 S4 89.98(14) . .
S2 Pt3 S1 90.44(14) . .
S3 Pt3 S1 178.46(14) . .
S4 Pt3 S1 90.52(14) . .
S7 Pt4 S5 176.40(15) . .
S7 Pt4 S8 90.23(14) . .
S5 Pt4 S8 89.86(14) . .
S7 Pt4 S6 89.89(13) . .
S5 Pt4 S6 90.14(14) . .
S8 Pt4 S6 178.10(15) . .
C9 S1 Pt3 102.5(5) . .
C11 S2 Pt3 102.6(5) . .
C13 S3 Pt3 102.3(5) . .
C15 S4 Pt3 102.2(5) . .
C17 S5 Pt4 102.7(5) . .
C19 S6 Pt4 102.3(5) . .
C21 S7 Pt4 103.1(5) . .
C23 S8 Pt4 101.7(5) . .
C1 N1 C2 175.0(14) . .
C3 N2 C4 177.8(16) . .
C5 N3 C6 175.5(15) . .
C7 N4 C8 176.6(15) . .
N1 C1 Pt1 178.1(12) . .
N2 C3 Pt1 178.9(12) . .
N3 C5 Pt2 174.5(13) . .
N4 C7 Pt2 172.9(13) . .
C11 C9 C10 120.1(14) . .
C11 C9 S1 121.7(12) . .
C10 C9 S1 118.2(12) . .
N5 C10 C9 177.1(18) . .
C9 C11 C12 118.8(13) . .
C9 C11 S2 122.8(11) . .
C12 C11 S2 118.5(11) . .
N6 C12 C11 176.6(17) . .
C15 C13 C14 120.4(15) . .
C15 C13 S3 122.1(12) . .
C14 C13 S3 117.4(12) . .
N7 C14 C13 177.7(20) . .
C13 C15 C16 118.7(15) . .
C13 C15 S4 123.2(12) . .
C16 C15 S4 118.1(12) . .
N8 C16 C15 178.2(19) . .
C19 C17 C18 119.0(14) . .
C19 C17 S5 122.8(11) . .
C18 C17 S5 118.2(11) . .
N9 C18 C17 177.8(16) . .
C17 C19 C20 121.5(13) . .
C17 C19 S6 122.1(11) . .
C20 C19 S6 116.3(10) . .
N10 C20 C19 178.0(18) . .
C23 C21 C22 120.7(13) . .
C23 C21 S7 121.4(11) . .
C22 C21 S7 117.9(12) . .
N11 C22 C21 176.7(17) . .
C21 C23 C24 120.3(14) . .
C21 C23 S8 123.5(11) . .
C24 C23 S8 116.2(11) . .
N12 C24 C23 176.0(20) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C1 1.953(15) 2
Pt1 C1 1.953(15) .
Pt1 C3 1.97(2) .
Pt1 C3 1.97(2) 2
Pt2 C7 1.94(2) 2_466
Pt2 C7 1.94(2) .
Pt2 C5 1.98(2) 2_466
Pt2 C5 1.98(2) .
Pt3 S2 2.262(4) .
Pt3 S3 2.263(4) .
Pt3 S4 2.264(4) .
Pt3 S1 2.270(4) .
Pt4 S7 2.254(4) .
Pt4 S5 2.258(4) .
Pt4 S8 2.259(4) .
Pt4 S6 2.259(4) .
S1 C9 1.72(2) .
S2 C11 1.706(15) .
S3 C13 1.72(2) .
S4 C15 1.708(15) .
S5 C17 1.68(2) .
S6 C19 1.703(14) .
S7 C21 1.717(14) .
S8 C23 1.73(2) .
N1 C1 1.13(2) .
N1 C2 1.45(2) .
N2 C3 1.11(2) .
N2 C4 1.43(2) .
N3 C5 1.14(2) .
N3 C6 1.43(2) .
N4 C7 1.16(2) .
N4 C8 1.43(2) .
N5 C10 1.11(2) .
N6 C12 1.14(2) .
N7 C14 1.14(2) .
N8 C16 1.15(2) .
N9 C18 1.14(2) .
N10 C20 1.13(2) .
N11 C22 1.15(2) .
N12 C24 1.11(2) .
C9 C11 1.39(2) .
C9 C10 1.42(2) .
C11 C12 1.45(2) .
C13 C15 1.35(2) .
C13 C14 1.43(2) .
C15 C16 1.42(2) .
C17 C19 1.38(2) .
C17 C18 1.46(2) .
C19 C20 1.45(2) .
C21 C23 1.35(2) .
C21 C22 1.42(2) .
C23 C24 1.48(2) .
