#------------------------------------------------------------------------------
#$Date: 2021-04-23 11:18:33 +0300 (Fri, 23 Apr 2021) $
#$Revision: 264453 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/20/1562018.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_1562018
loop_
_publ_author_name
'Vavra, Martin'
'Potočňák, Ivan'
'Dušek, Michal'
'Čižmár, Erik'
'Ozerov, Mykhaylo'
'Zvyagin, Sergei A.'
_publ_section_title
;
 Low-dimensional compounds containing cyanido groups. XXVIII. Crystal
 structure, spectroscopic and magnetic properties of two copper(II)
 tetracyanidoplatinate complexes with 1,2-diaminopropane
;
_journal_name_full               'Journal of Solid State Chemistry'
_journal_page_first              202
_journal_page_last               208
_journal_paper_doi               10.1016/j.jssc.2014.12.019
_journal_volume                  225
_journal_year                    2015
_chemical_formula_moiety         'C8 H20 Cu N6 Pt0.5, C2 N2 Pt0.5, H2 O'
_chemical_formula_sum            'C10 H22 Cu N8 O Pt'
_chemical_formula_weight         528.97
_chemical_name_systematic
;
Tetracyanidoplatinate(II) di-copper(II)-tetrakis(1,2-diaminopropane-
κ²N,N'-bis(μ₂-cyanido)-dicyanido-platinum(II), dihydrate
;
_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_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
_cell_angle_alpha                98.170(8)
_cell_angle_beta                 96.390(7)
_cell_angle_gamma                97.416(7)
_cell_formula_units_Z            2
_cell_length_a                   7.5193(5)
_cell_length_b                   8.9432(9)
_cell_length_c                   13.6434(13)
_cell_measurement_reflns_used    4299
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.4987
_cell_measurement_theta_min      2.7469
_cell_volume                     892.68(14)
_computing_cell_refinement
'Crysalis CCD and RED (Oxford Diffraction, 2004)'
_computing_data_collection
'Crysalis CCD and RED (Oxford Diffraction, 2004)'
_computing_data_reduction
'Crysalis CCD and RED (Oxford Diffraction, 2004)'
_computing_molecular_graphics    'DIAMOND 2.1e (Brandenburg, 2000)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.3438
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Xcalibur, Sapphire2, large Be window'
_diffrn_measurement_method
'Rotation method data acquisition using ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0189
_diffrn_reflns_av_sigmaI/netI    0.0328
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            8764
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         2.76
_exptl_absorpt_coefficient_mu    9.029
_exptl_absorpt_correction_T_max  0.392
_exptl_absorpt_correction_T_min  0.102
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
;
CrysAlis RED, Oxford Diffraction Ltd.,
Version 1.171.32.6 (release 21-05-2007 CrysAlis171 .NET)
(compiled May 21 2007,16:32:00)
Analytical numeric absorption correction using a multifaceted crystal
model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
;
_exptl_crystal_colour            violet
_exptl_crystal_density_diffrn    1.968
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             506
_exptl_crystal_size_max          0.5038
_exptl_crystal_size_mid          0.3423
_exptl_crystal_size_min          0.1456
_refine_diff_density_max         1.081
_refine_diff_density_min         -0.515
_refine_diff_density_rms         0.086
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.956
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     203
_refine_ls_number_reflns         3503
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.956
_refine_ls_R_factor_all          0.0400
_refine_ls_R_factor_gt           0.0193
_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)+(0.0207P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0382
_refine_ls_wR_factor_ref         0.0431
_reflns_number_gt                2418
_reflns_number_total             3503
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            JSSC-2015-225-202.cif
_cod_data_source_block           1
_cod_original_cell_volume        892.67(14)
_cod_database_code               1562018
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_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Pt1 Pt 0.5000 0.5000 0.0000 0.04949(8) Uani 1 2 d S . .
C1 C 0.2609(6) 0.4232(6) 0.0354(3) 0.0612(12) Uani 1 1 d . . .
N1 N 0.1244(6) 0.3797(5) 0.0587(3) 0.0799(13) Uani 1 1 d . . .
C2 C 0.5124(5) 0.6785(5) 0.1077(3) 0.0577(11) Uani 1 1 d . . .
N2 N 0.5062(5) 0.7774(5) 0.1690(3) 0.0761(12) Uani 1 1 d . . .
Pt2 Pt 0.0000 0.0000 0.5000 0.04762(8) Uani 1 2 d S . .
C3 C 0.2372(6) 0.1341(6) 0.5245(3) 0.0626(12) Uani 1 1 d . . .
N3 N 0.3754(5) 0.2082(6) 0.5368(3) 0.0923(15) Uani 1 1 d . . .
C4 C 0.0405(5) -0.0500(5) 0.6378(3) 0.0574(11) Uani 1 1 d . . .
N4 N 0.0626(5) -0.0759(5) 0.7172(3) 0.0799(13) Uani 1 1 d . . .
Cu1 Cu 0.27592(7) 0.89940(6) 0.23273(3) 0.05261(14) Uani 1 1 d . . .
N10 N 0.2596(4) 0.7754(4) 0.3425(2) 0.0518(9) Uani 1 1 d . . .
H10A H 0.3713 0.7667 0.3703 0.062 Uiso 1 1 calc R . .
H10B H 0.2022 0.8214 0.3902 0.062 Uiso 1 1 calc R . .
C11 C 0.1579(7) 0.6214(5) 0.3004(4) 0.0721(14) Uani 1 1 d . . .
H11 H 0.2328 0.5640 0.2591 0.086 Uiso 1 1 calc R . .
C12 C 0.1019(8) 0.5312(7) 0.3818(4) 0.1030(19) Uani 1 1 d . . .
H12A H 0.2079 0.5182 0.4240 0.154 Uiso 1 1 calc R . .
H12B H 0.0372 0.4330 0.3515 0.154 Uiso 1 1 calc R . .
H12C H 0.0255 0.5859 0.4210 0.154 Uiso 1 1 calc R . .
C13 C -0.0072(6) 0.6519(6) 0.2342(4) 0.0750(14) Uani 1 1 d . . .
H13A H -0.0732 0.5565 0.1973 0.090 Uiso 1 1 calc R . .
H13B H -0.0876 0.7009 0.2750 0.090 Uiso 1 1 calc R . .
N14 N 0.0560(5) 0.7510(5) 0.1652(3) 0.0764(12) Uani 1 1 d . . .
H14A H -0.0326 0.8030 0.1451 0.092 Uiso 1 1 calc R . .
H14B H 0.0845 0.6941 0.1109 0.092 Uiso 1 1 calc R . .
N20 N 0.4582(5) 1.0711(4) 0.3122(2) 0.0649(10) Uani 1 1 d . . .
H20A H 0.4292 1.0949 0.3742 0.078 Uiso 1 1 calc R . .
H20B H 0.5694 1.0435 0.3171 0.078 Uiso 1 1 calc R . .
C21 C 0.4542(10) 1.2048(7) 0.2578(5) 0.114(2) Uani 1 1 d . . .
H21 H 0.3371 1.2386 0.2662 0.136 Uiso 1 1 calc R . .
C22 C 0.5843(11) 1.3336(9) 0.2980(7) 0.167(3) Uani 1 1 d . . .
H22A H 0.5800 1.3587 0.3684 0.251 Uiso 1 1 calc R . .
H22B H 0.5588 1.4186 0.2658 0.251 Uiso 1 1 calc R . .
H22C H 0.7026 1.3110 0.2870 0.251 Uiso 1 1 calc R . .
C23 C 0.4388(8) 1.1375(7) 0.1484(4) 0.0982(18) Uani 1 1 d . . .
H23A H 0.4333 1.2172 0.1073 0.118 Uiso 1 1 calc R . .
H23B H 0.5430 1.0875 0.1358 0.118 Uiso 1 1 calc R . .
N24 N 0.2769(5) 1.0294(5) 0.1255(3) 0.0807(13) Uani 1 1 d . . .
H24A H 0.2747 0.9715 0.0656 0.097 Uiso 1 1 calc R . .
H24B H 0.1792 1.0779 0.1236 0.097 Uiso 1 1 calc R . .
O1 O 0.8685(7) 0.1309(8) 0.0799(3) 0.132(2) Uani 1 1 d . . .
H1O1 H 0.931(12) 0.237(11) 0.086(6) 0.21(5) Uiso 1 1 d . . .
H2O1 H 0.876(10) 0.133(9) 0.145(6) 0.17(3) Uiso 1 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 0.0030 0.0020 '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 0.0060 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0110 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3200 1.2650 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pt Pt -1.7030 8.3910 '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) . 2_665
C1 Pt1 C2 87.86(17) . .
C1 Pt1 C2 92.14(17) 2_665 .
C1 Pt1 C2 92.14(17) . 2_665
C1 Pt1 C2 87.86(17) 2_665 2_665
C2 Pt1 C2 180.00(18) . 2_665
N1 C1 Pt1 178.1(4) . .
N2 C2 Pt1 175.0(4) . .
C2 N2 Cu1 135.6(4) . .
C3 Pt2 C3 180.0 2_556 .
C3 Pt2 C4 90.12(17) 2_556 .
C3 Pt2 C4 89.88(17) . .
C3 Pt2 C4 89.88(17) 2_556 2_556
C3 Pt2 C4 90.12(17) . 2_556
C4 Pt2 C4 180.0 . 2_556
N3 C3 Pt2 178.1(5) . .
N4 C4 Pt2 178.7(4) . .
N10 Cu1 N24 176.01(15) . .
N10 Cu1 N20 95.65(14) . .
N24 Cu1 N20 84.81(17) . .
N10 Cu1 N14 83.79(15) . .
N24 Cu1 N14 94.96(18) . .
N20 Cu1 N14 168.44(15) . .
N10 Cu1 N2 93.45(13) . .
N24 Cu1 N2 90.50(15) . .
N20 Cu1 N2 91.37(14) . .
N14 Cu1 N2 100.20(15) . .
C11 N10 Cu1 108.7(2) . .
C11 N10 H10A 109.9 . .
Cu1 N10 H10A 109.9 . .
C11 N10 H10B 109.9 . .
Cu1 N10 H10B 109.9 . .
H10A N10 H10B 108.3 . .
N10 C11 C12 112.2(4) . .
N10 C11 C13 105.0(4) . .
C12 C11 C13 111.4(5) . .
N10 C11 H11 109.4 . .
C12 C11 H11 109.4 . .
C13 C11 H11 109.4 . .
C11 C12 H12A 109.5 . .
C11 C12 H12B 109.5 . .
H12A C12 H12B 109.5 . .
C11 C12 H12C 109.5 . .
H12A C12 H12C 109.5 . .
H12B C12 H12C 109.5 . .
N14 C13 C11 108.2(4) . .
N14 C13 H13A 110.1 . .
C11 C13 H13A 110.1 . .
N14 C13 H13B 110.1 . .
C11 C13 H13B 110.1 . .
H13A C13 H13B 108.4 . .
C13 N14 Cu1 110.0(3) . .
C13 N14 H14A 109.7 . .
Cu1 N14 H14A 109.7 . .
C13 N14 H14B 109.7 . .
Cu1 N14 H14B 109.7 . .
H14A N14 H14B 108.2 . .
C21 N20 Cu1 107.0(3) . .
C21 N20 H20A 110.3 . .
Cu1 N20 H20A 110.3 . .
C21 N20 H20B 110.3 . .
Cu1 N20 H20B 110.3 . .
H20A N20 H20B 108.6 . .
C22 C21 N20 115.4(6) . .
C22 C21 C23 120.0(7) . .
N20 C21 C23 104.9(5) . .
C22 C21 H21 105.1 . .
N20 C21 H21 105.1 . .
C23 C21 H21 105.1 . .
C21 C22 H22A 109.5 . .
C21 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C21 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
N24 C23 C21 107.3(5) . .
N24 C23 H23A 110.3 . .
C21 C23 H23A 110.3 . .
N24 C23 H23B 110.3 . .
C21 C23 H23B 110.3 . .
H23A C23 H23B 108.5 . .
C23 N24 Cu1 107.1(3) . .
C23 N24 H24A 110.3 . .
Cu1 N24 H24A 110.3 . .
C23 N24 H24B 110.3 . .
Cu1 N24 H24B 110.3 . .
H24A N24 H24B 108.5 . .
H1O1 O1 H2O1 94(6) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C1 1.976(5) .
Pt1 C1 1.976(5) 2_665
Pt1 C2 1.995(4) .
Pt1 C2 1.995(4) 2_665
C1 N1 1.145(5) .
C2 N2 1.137(5) .
N2 Cu1 2.345(4) .
Pt2 C3 1.983(5) 2_556
Pt2 C3 1.983(5) .
Pt2 C4 1.994(4) .
Pt2 C4 1.994(4) 2_556
C3 N3 1.139(5) .
C4 N4 1.138(5) .
Cu1 N10 1.991(3) .
Cu1 N24 1.994(4) .
Cu1 N20 2.016(3) .
Cu1 N14 2.023(4) .
N10 C11 1.489(5) .
N10 H10A 0.9000 .
N10 H10B 0.9000 .
C11 C12 1.527(7) .
C11 C13 1.529(6) .
C11 H11 0.9800 .
C12 H12A 0.9600 .
C12 H12B 0.9600 .
C12 H12C 0.9600 .
C13 N14 1.459(6) .
C13 H13A 0.9700 .
C13 H13B 0.9700 .
N14 H14A 0.9000 .
N14 H14B 0.9000 .
N20 C21 1.496(7) .
N20 H20A 0.9000 .
N20 H20B 0.9000 .
C21 C22 1.412(9) .
C21 C23 1.515(7) .
C21 H21 0.9800 .
C22 H22A 0.9600 .
C22 H22B 0.9600 .
C22 H22C 0.9600 .
C23 N24 1.428(7) .
C23 H23A 0.9700 .
C23 H23B 0.9700 .
N24 H24A 0.9000 .
N24 H24B 0.9000 .
O1 H1O1 0.99(9) .
O1 H2O1 0.88(8) .
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
N10 H10A N3 0.90 2.13 3.015(5) 165.6 2_666
N24 H24A O1 0.90 2.17 2.979(6) 149.8 2_665
N24 H24B O1 0.90 2.47 3.331(7) 160.7 1_465
N20 H20A N3 0.90 2.40 3.291(5) 168.9 1_565
N14 H14B N1 0.90 2.60 3.192(5) 124.3 2_565
O1 H2O1 N4 0.88(8) 2.03(8) 2.882(6) 160(7) 2_656
O1 H1O1 N1 0.99(9) 1.91(9) 2.818(8) 151(7) 1_655
