#------------------------------------------------------------------------------
#$Date: 2023-09-07 08:44:46 +0300 (Thu, 07 Sep 2023) $
#$Revision: 286259 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/08/08/4080832.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_4080832
loop_
_publ_author_name
'Baquero, Edwin A.'
'Silbestri, Gustavo F.'
'Gómez-Sal, Pilar'
'Flores, Juan C.'
'de Jesús, Ernesto'
_publ_section_title
;
 Sulfonated Water-Soluble N-Heterocyclic Carbene Silver(I) Complexes:
 Behavior in Aqueous Medium and as NHC-Transfer Agents to Platinum(II)
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2814
_journal_paper_doi               10.1021/om400228s
_journal_volume                  32
_journal_year                    2013
_chemical_compound_source        'synthesis as described'
_chemical_formula_sum            'C11 H20 Cl2 N2 Na2 O10 Pt S3'
_chemical_formula_weight         748.44
_chemical_name_common            Na[Pt(NHC)Cl2(dmso)].3H2O
_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
_atom_sites_solution_secondary   difmap
_audit_creation_method           'APEX2 v2010.9-1'
_cell_angle_alpha                96.1470(10)
_cell_angle_beta                 93.5040(10)
_cell_angle_gamma                95.0300(10)
_cell_formula_units_Z            2
_cell_length_a                   8.2265(2)
_cell_length_b                   10.4402(2)
_cell_length_c                   16.4703(4)
_cell_measurement_temperature    293.(2)
_cell_volume                     1397.47(6)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293.(2)
_diffrn_measured_fraction_theta_full 0.986
_diffrn_measured_fraction_theta_max 0.986
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0358
_diffrn_reflns_av_sigmaI/netI    0.0217
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            35550
_diffrn_reflns_theta_full        25.35
_diffrn_reflns_theta_max         25.35
_diffrn_reflns_theta_min         1.25
_exptl_absorpt_coefficient_mu    5.508
_exptl_absorpt_correction_T_max  0.56
_exptl_absorpt_correction_T_min  0.35
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   sadabs
_exptl_crystal_density_diffrn    1.779
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             724
_exptl_crystal_size_max          0.270
_exptl_crystal_size_mid          0.160
_exptl_crystal_size_min          0.120
_refine_diff_density_max         7.466
_refine_diff_density_min         -6.153
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.101
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5064
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.101
_refine_ls_R_factor_all          0.0906
_refine_ls_R_factor_gt           0.0849
_refine_ls_shift/su_max          0.082
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1482P)²+65.3091P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2411
_refine_ls_wR_factor_ref         0.2560
_reflns_number_gt                4933
_reflns_number_total             5064
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400228s_si_002.cif
_cod_data_source_block           4a
_cod_depositor_comments
;

2023-09-06
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C22 H40 Cl4 N4 Na4 O20 Pt2 S6'
_cod_original_formula_weight         1496.88
_cod_original_formula_units_Z            1
_cod_original_cell_volume        1397.47(5)
_cod_database_code               4080832
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt Pt1 0.50625(6) 0.80879(5) 0.59926(3) 0.0215(3) Uani d . 1.0 . .
Cl Cl1 0.2708(5) 0.9225(5) 0.6022(3) 0.0389(10) Uani d . 1.0 A .
Cl Cl2 0.3646(6) 0.6413(5) 0.5133(3) 0.0415(11) Uani d . 1.0 A .
C C1 0.6976(19) 0.7078(16) 0.5984(9) 0.025(3) Uani d . 1.0 A 1
C C2 0.877(2) 0.5667(17) 0.6255(11) 0.032(4) Uani d . 1.0 A 1
H H2 0.9232 0.4985 0.6473 0.038 Uiso calc R 1.0 A 1
C C3 0.946(2) 0.6432(18) 0.5745(10) 0.031(4) Uani d . 1.0 A 1
H H3 1.049 0.6393 0.5548 0.037 Uiso calc R 1.0 A 1
C C4 0.862(2) 0.8331(16) 0.5051(10) 0.029(3) Uani d . 1.0 A 1
H H4A 0.9439 0.8986 0.5324 0.035 Uiso calc R 1.0 A 1
H H4B 0.7607 0.8732 0.4974 0.035 Uiso calc R 1.0 A 1
C C5 0.918(2) 0.7825(17) 0.4208(11) 0.033(3) Uani d . 1.0 A 1
H H5A 0.9268 0.8531 0.3871 0.039 Uiso calc R 1.0 A 1
H H5B 1.0254 0.7525 0.4283 0.039 Uiso calc R 1.0 A 1
C C6 0.801(2) 0.6730(19) 0.3767(10) 0.036(3) Uani d . 1.0 A 1
H H6A 0.6896 0.6916 0.3847 0.043 Uiso calc R 1.0 A 1
H H6B 0.8191 0.5935 0.4 0.043 Uiso calc R 1.0 A 1
C C7 0.612(2) 0.5462(17) 0.6931(10) 0.033(4) Uani d D 1.0 . .
H H7A 0.6396 0.4588 0.6984 0.04 Uiso calc R 1.0 B 1
H H7B 0.5015 0.5412 0.6685 0.04 Uiso calc R 1.0 B 1
C C10 0.650(3) 1.1152(19) 0.6273(15) 0.053(6) Uani d . 1.0 . .
H H10A 0.6852 1.1887 0.6665 0.08 Uiso calc R 1.0 A .
H H10B 0.5422 1.1238 0.6043 0.08 Uiso calc R 1.0 . .
H H10C 0.7243 1.1104 0.5846 0.08 Uiso calc R 1.0 . .
C C11 0.548(4) 1.022(3) 0.7658(14) 0.062(7) Uani d . 1.0 . .
H H11A 0.581 0.9736 0.8094 0.093 Uiso calc R 1.0 A .
H H11B 0.4317 1.0066 0.7542 0.093 Uiso calc R 1.0 . .
H H11C 0.5776 1.1124 0.7817 0.093 Uiso calc R 1.0 . .
C C8A 0.623(3) 0.624(3) 0.7785(15) 0.033(3) Uani d PD 0.51(2) C 1
H H8A1 0.5644 0.5733 0.8153 0.039 Uiso calc PR 0.51(2) C 1
H H8A2 0.5683 0.7023 0.7746 0.039 Uiso calc PR 0.51(2) C 1
C C9A 0.799(4) 0.662(4) 0.816(2) 0.036(3) Uani d PD 0.51(2) C 1
H H9A1 0.8536 0.7279 0.7867 0.043 Uiso calc PR 0.51(2) C 1
H H9A2 0.8613 0.5879 0.8139 0.043 Uiso calc PR 0.51(2) C 1
C C8B 0.669(4) 0.555(3) 0.7841(13) 0.033(3) Uani d PD 0.49(2) C 2
H H8B1 0.7781 0.5266 0.7903 0.039 Uiso calc PR 0.49(2) C 2
H H8B2 0.5956 0.4988 0.8118 0.039 Uiso calc PR 0.49(2) C 2
C C9B 0.669(5) 0.695(3) 0.821(2) 0.036(3) Uani d PD 0.49(2) C 2
H H9B1 0.5573 0.7162 0.8247 0.043 Uiso calc PR 0.49(2) C 2
H H9B2 0.7222 0.7514 0.7857 0.043 Uiso calc PR 0.49(2) C 2
N N1 0.8357(15) 0.7282(13) 0.5569(8) 0.023(3) Uani d . 1.0 . .
N N2 0.7256(16) 0.6076(13) 0.6398(8) 0.023(3) Uani d . 1.0 A .
Na Na1 0.782(3) 0.252(2) 0.2354(11) 0.101(6) Uani d P 0.75 . .
Na Na2 0.912(3) 0.973(2) 0.1840(14) 0.108(7) Uani d P 0.75 . .
Na Na3 0.759(3) 0.278(3) -0.0170(15) 0.085(7) Uani d P 0.5 . .
O O1 1.006(3) 0.664(3) 0.2621(11) 0.108(7) Uani d . 1.0 A .
O O2 0.757(4) 0.5231(19) 0.2399(11) 0.101(6) Uani d . 1.0 A .
O O3 0.750(2) 0.7511(18) 0.2317(13) 0.067(3) Uani d . 1.0 A .
O O4 0.929(3) 0.722(3) 0.9317(11) 0.108(7) Uani d . 1.0 . .
O O5 0.703(4) 0.630(2) 0.9641(11) 0.101(6) Uani d . 1.0 C .
O O6 0.707(2) 0.8440(18) 0.9349(13) 0.067(3) Uani d . 1.0 C .
O O7 0.8154(19) 0.9513(15) 0.7020(11) 0.059(4) Uani d . 1.0 . .
O O8 0.841(2) 0.1670(17) 0.1041(10) 0.059(4) Uani d . 1.0 . .
O O9 0.868(2) 1.0092(19) 0.0528(13) 0.070(5) Uani d . 1.0 . .
O O10 0.495(3) 0.293(3) -0.108(2) 0.142(14) Uani d . 1.0 . .
S S1 0.8290(9) 0.6509(6) 0.2698(3) 0.0542(11) Uani d . 1.0 . .
S S2 0.7718(9) 0.7259(6) 0.9207(3) 0.0542(11) Uani d . 1.0 . .
S S3 0.6479(5) 0.9714(4) 0.6767(3) 0.0306(9) Uani d . 1.0 A .
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
Cl Cl 0.1484 0.1585 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
C1 Pt1 S3 . . 91.0(5)
C1 Pt1 Cl2 . . 88.3(5)
S3 Pt1 Cl2 . . 177.38(17)
C1 Pt1 Cl1 . . 177.6(5)
S3 Pt1 Cl1 . . 90.40(16)
Cl2 Pt1 Cl1 . . 90.39(17)
N2 C1 N1 . . 104.4(13)
N2 C1 Pt1 . . 128.3(12)
N1 C1 Pt1 . . 127.3(12)
N2 C2 C3 . . 107.4(14)
C2 C3 N1 . . 106.9(14)
N1 C4 C5 . . 111.4(13)
C6 C5 C4 . . 112.7(14)
C5 C6 S1 . . 111.8(13)
N2 C7 C8B . . 116.7(18)
N2 C7 C8A . . 110.6(17)
C8B C7 C8A . . 32.5(16)
C7 C8A C9A . . 114.(2)
C8A C9A S2 . . 103.8(19)
C7 C8B C9B . . 108.(2)
C8B C9B S2 . . 113.(2)
C3 N1 C1 . . 110.7(13)
C3 N1 C4 . . 125.7(14)
C1 N1 C4 . . 123.5(13)
C2 N2 C1 . . 110.7(13)
C2 N2 C7 . . 123.4(14)
C1 N2 C7 . . 125.9(14)
O8 Na1 O2 . . 110.0(9)
O8 Na1 Na2 . 1_545 53.0(7)
O2 Na1 Na2 . 1_545 158.5(10)
O8 Na1 Na3 . . 31.2(7)
O2 Na1 Na3 . . 81.5(7)
Na2 Na1 Na3 1_545 . 83.9(7)
O9 Na2 O8 . 1_565 42.8(7)
O9 Na2 O3 . . 117.0(11)
O8 Na2 O3 1_565 . 137.9(10)
O9 Na2 O7 . 2_776 131.1(12)
O8 Na2 O7 1_565 2_776 110.5(9)
O3 Na2 O7 . 2_776 107.3(9)
O9 Na2 Na1 . 1_565 87.7(9)
O8 Na2 Na1 1_565 1_565 45.7(6)
O3 Na2 Na1 . 1_565 119.6(10)
O7 Na2 Na1 2_776 1_565 87.9(8)
O8 Na3 O10 . . 137.4(15)
O8 Na3 O4 . 2_766 49.8(8)
O10 Na3 O4 . 2_766 172.8(15)
O8 Na3 Na1 . . 29.1(6)
O10 Na3 Na1 . . 125.4(12)
O4 Na3 Na1 2_766 . 61.1(7)
S1 O2 Na1 . . 146.5(18)
S1 O3 Na2 . . 125.1(11)
S2 O4 Na3 . 2_766 158.6(12)
S3 O7 Na2 . 2_776 146.6(11)
O9 O8 Na1 1_545 . 136.6(12)
O9 O8 Na3 1_545 . 99.6(11)
Na1 O8 Na3 . . 119.7(11)
O9 O8 Na2 1_545 1_545 57.6(10)
Na1 O8 Na2 . 1_545 81.2(9)
Na3 O8 Na2 . 1_545 156.9(11)
O8 O9 Na2 1_565 . 79.6(11)
O1 S1 O3 . . 111.4(13)
O1 S1 O2 . . 111.6(18)
O3 S1 O2 . . 112.5(14)
O1 S1 C6 . . 106.3(10)
O3 S1 C6 . . 108.0(11)
O2 S1 C6 . . 106.7(11)
O4 S2 O6 . . 118.9(17)
O4 S2 O5 . . 105.4(18)
O6 S2 O5 . . 114.1(14)
O4 S2 C9B . . 121.4(15)
O6 S2 C9B . . 91.7(14)
O5 S2 C9B . . 104.7(16)
O4 S2 C9A . . 84.8(13)
O6 S2 C9A . . 118.6(15)
O5 S2 C9A . . 111.2(15)
C9B S2 C9A . . 37.3(15)
O7 S3 C10 . . 108.6(12)
O7 S3 C11 . . 108.1(12)
C10 S3 C11 . . 99.9(12)
O7 S3 Pt1 . . 116.1(6)
C10 S3 Pt1 . . 110.5(8)
C11 S3 Pt1 . . 112.4(9)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
Pt1 C1 . 1.970(16)
Pt1 S3 . 2.208(4)
Pt1 Cl2 . 2.310(4)
Pt1 Cl1 . 2.359(4)
C1 N2 . 1.34(2)
C1 N1 . 1.37(2)
C2 N2 . 1.38(2)
C2 C3 . 1.34(3)
C3 N1 . 1.36(2)
C4 N1 . 1.47(2)
C4 C5 . 1.54(2)
C5 C6 . 1.52(3)
C6 S1 . 1.781(17)
C7 N2 . 1.47(2)
C7 C8B . 1.535(18)
C7 C8A . 1.543(18)
C10 S3 . 1.78(2)
C11 S3 . 1.78(2)
C8A C9A . 1.536(19)
C9A S2 . 1.82(3)
C8B C9B . 1.529(19)
C9B S2 . 1.78(4)
Na1 O8 . 2.34(2)
Na1 O2 . 2.85(3)
Na1 Na2 1_545 3.24(3)
Na1 Na3 . 4.19(3)
Na2 O9 . 2.24(3)
Na2 O8 1_565 2.62(3)
Na2 O3 . 2.78(3)
Na2 O7 2_776 2.83(2)
Na2 Na1 1_565 3.24(3)
Na3 O8 . 2.50(3)
Na3 O10 . 2.59(4)
Na3 O4 2_766 2.84(4)
O1 S1 . 1.46(2)
O2 S1 . 1.44(2)
O3 S1 . 1.455(18)
O4 S2 . 1.30(2)
O4 Na3 2_766 2.84(4)
O5 S2 . 1.40(2)
O6 S2 . 1.388(18)
O7 S3 . 1.455(15)
O7 Na2 2_776 2.83(3)
O8 O9 1_545 1.81(3)
O8 Na2 1_545 2.62(3)
O9 O8 1_565 1.81(3)
