#------------------------------------------------------------------------------
#$Date: 2016-02-18 17:37:37 +0200 (Thu, 18 Feb 2016) $
#$Revision: 176729 $
#$URL: svn://www.crystallography.net/cod/cif/1/51/78/1517808.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_1517808
loop_
_publ_author_name
'Gushchin, Pavel V.'
'Kuznetsov, Maxim L.'
'Haukka, Matti'
'Kukushkin, Vadim Yu'
_publ_section_title
;
 Anionic halide···alcohol clusters in the solid
 state.
;
_journal_issue                   40
_journal_name_full               'The journal of physical chemistry. A'
_journal_page_first              9529
_journal_page_last               9539
_journal_paper_doi               10.1021/jp506256a
_journal_volume                  118
_journal_year                    2014
_chemical_formula_moiety         'C36 H46 N10 Pt, 2(C H4 O), 2(Cl)'
_chemical_formula_sum            'C38 H54 Cl2 N10 O2 Pt'
_chemical_formula_weight         948.90
_chemical_name_systematic
; 
 ? 
;
_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           SHELXL-97
_cell_angle_alpha                91.285(2)
_cell_angle_beta                 106.122(3)
_cell_angle_gamma                102.222(2)
_cell_formula_units_Z            1
_cell_length_a                   10.0300(3)
_cell_length_b                   10.1874(3)
_cell_length_c                   10.6219(4)
_cell_measurement_reflns_used    7156
_cell_measurement_temperature    123(2)
_cell_measurement_theta_max      30.6460
_cell_measurement_theta_min      3.2990
_cell_volume                     1015.21(6)
_computing_cell_refinement
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_collection
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_data_reduction
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
;
_computing_molecular_graphics
'CrystaMaker (CrystalMaker Software ltd., 2012)'
_computing_publication_material  'SHELXL-2013 (Sheldrick, 2013)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SUPERFLIP (Palatinus & Chapuis, 2007)'
_diffrn_ambient_temperature      123(2)
_diffrn_detector_area_resol_mean 10.3953
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at zero, Atlas'
_diffrn_measurement_method       'φ scans and ω scans with κ offset'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0139
_diffrn_reflns_av_sigmaI/netI    0.0275
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            7754
_diffrn_reflns_theta_full        28.25
_diffrn_reflns_theta_max         28.25
_diffrn_reflns_theta_min         3.31
_diffrn_source                   micro-source
_exptl_absorpt_coefficient_mu    3.633
_exptl_absorpt_correction_T_max  0.6361
_exptl_absorpt_correction_T_min  0.3761
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.36.28 (release 01-02-2013 CrysAlis171 .NET)
(compiled Feb  1 2013,16:14:44)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.552
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             480
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.14
_refine_diff_density_max         0.535
_refine_diff_density_min         -1.215
_refine_diff_density_rms         0.074
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         4992
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0157
_refine_ls_R_factor_gt           0.0157
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0189P)²+0.0559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0380
_refine_ls_wR_factor_ref         0.0380
_reflns_number_gt                4992
_reflns_number_total             4992
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            jp506256a_si_001.cif
_cod_data_source_block           2cl2meoh2
_cod_depositor_comments
'Adding full bibliography for 1517806--1517811.cif.'
_cod_original_cell_volume        1015.22(5)
_cod_database_code               1517808
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
Pt1 Pt 1.0000 1.0000 0.5000 0.01080(3) Uani 1 2 d S
N1 N 0.89750(15) 0.81335(14) 0.52126(14) 0.0125(3) Uani 1 1 d .
N2 N 0.68889(16) 0.64194(15) 0.46399(16) 0.0175(3) Uani 1 1 d .
H2N H 0.7223 0.5942 0.5284 0.021 Uiso 1 1 calc R
H2M H 0.6026 0.6123 0.4100 0.021 Uiso 1 1 calc R
N3 N 0.70328(15) 0.82600(14) 0.33986(14) 0.0121(3) Uani 1 1 d .
N4 N 0.57747(15) 0.99479(14) 0.29490(15) 0.0139(3) Uani 1 1 d .
N5 N 0.80619(15) 1.04175(14) 0.44648(15) 0.0130(3) Uani 1 1 d .
H5N H 0.7944 1.1145 0.4763 0.020 Uiso 1 1 d R
C1 C 0.96064(18) 0.74471(17) 0.63119(18) 0.0140(3) Uani 1 1 d .
C2 C 0.9569(2) 0.78167(19) 0.75644(19) 0.0195(4) Uani 1 1 d .
H2 H 0.9094 0.8499 0.7695 0.023 Uiso 1 1 calc R
C3 C 1.0230(2) 0.7184(2) 0.8624(2) 0.0245(4) Uani 1 1 d .
H3 H 1.0204 0.7434 0.9482 0.029 Uiso 1 1 calc R
C4 C 1.0928(2) 0.6187(2) 0.8441(2) 0.0246(4) Uani 1 1 d .
H4 H 1.1376 0.5753 0.9170 0.029 Uiso 1 1 calc R
C5 C 1.0968(2) 0.58311(19) 0.7192(2) 0.0243(4) Uani 1 1 d .
H5A H 1.1448 0.5152 0.7065 0.029 Uiso 1 1 calc R
C6 C 1.0313(2) 0.64565(18) 0.61222(19) 0.0193(4) Uani 1 1 d .
H6 H 1.0346 0.6210 0.5266 0.023 Uiso 1 1 calc R
C7 C 0.76837(18) 0.75840(16) 0.44824(17) 0.0124(3) Uani 1 1 d .
C8 C 0.71103(18) 0.78590(17) 0.21154(17) 0.0131(3) Uani 1 1 d .
C9 C 0.65587(19) 0.65341(18) 0.15693(18) 0.0168(4) Uani 1 1 d .
H9 H 0.6127 0.5873 0.2040 0.020 Uiso 1 1 calc R
C10 C 0.6647(2) 0.61907(19) 0.03246(19) 0.0203(4) Uani 1 1 d .
H10 H 0.6290 0.5284 -0.0046 0.024 Uiso 1 1 calc R
C11 C 0.7249(2) 0.7151(2) -0.03825(19) 0.0216(4) Uani 1 1 d .
H11 H 0.7286 0.6910 -0.1239 0.026 Uiso 1 1 calc R
C12 C 0.7795(2) 0.8468(2) 0.01724(19) 0.0216(4) Uani 1 1 d .
H12 H 0.8210 0.9131 -0.0307 0.026 Uiso 1 1 calc R
C13 C 0.77413(19) 0.88238(18) 0.14225(18) 0.0166(3) Uani 1 1 d .
H13 H 0.8134 0.9724 0.1805 0.020 Uiso 1 1 calc R
C14 C 0.69736(18) 0.96106(16) 0.36429(17) 0.0122(3) Uani 1 1 d .
C15 C 0.44260(19) 0.89513(18) 0.23771(19) 0.0183(4) Uani 1 1 d .
H15A H 0.3661 0.9251 0.2645 0.022 Uiso 1 1 calc R
H15B H 0.4514 0.8080 0.2748 0.022 Uiso 1 1 calc R
C16 C 0.3987(2) 0.8727(2) 0.0886(2) 0.0243(4) Uani 1 1 d .
H16A H 0.3917 0.9587 0.0506 0.036 Uiso 1 1 calc R
H16B H 0.3060 0.8088 0.0578 0.036 Uiso 1 1 calc R
H16C H 0.4701 0.8362 0.0611 0.036 Uiso 1 1 calc R
C19 C 0.5709(2) 1.13730(18) 0.2849(2) 0.0196(4) Uani 1 1 d .
H19A H 0.5156 1.1483 0.1944 0.024 Uiso 1 1 calc R
H19B H 0.6687 1.1927 0.3006 0.024 Uiso 1 1 calc R
C18 C 0.5033(2) 1.1895(2) 0.3814(2) 0.0310(5) Uani 1 1 d .
H18A H 0.4055 1.1367 0.3652 0.046 Uiso 1 1 calc R
H18B H 0.5021 1.2845 0.3698 0.046 Uiso 1 1 calc R
H18C H 0.5587 1.1811 0.4715 0.046 Uiso 1 1 calc R
Cl1 Cl 0.35501(5) 0.54273(4) 0.30396(4) 0.01764(9) Uani 1 1 d .
O1S O 0.17885(16) 0.73029(14) 0.37635(14) 0.0259(3) Uani 1 1 d .
H1O H 0.2260 0.6751 0.3632 0.039 Uiso 1 1 calc R
C1S C 0.0881(2) 0.7531(2) 0.2553(2) 0.0284(5) Uani 1 1 d .
H1SA H 0.1142 0.7142 0.1828 0.043 Uiso 1 1 calc R
H1SB H 0.0978 0.8503 0.2490 0.043 Uiso 1 1 calc R
H1SC H -0.0108 0.7107 0.2499 0.043 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 0.0033 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'
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'
O O 0.0106 0.0060 '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
N5 Pt1 N5 180.00(3) 2_776 .
N5 Pt1 N1 94.33(6) 2_776 .
N5 Pt1 N1 85.67(6) . .
N5 Pt1 N1 85.67(6) 2_776 2_776
N5 Pt1 N1 94.33(6) . 2_776
N1 Pt1 N1 180.0 . 2_776
C7 N1 C1 118.35(14) . .
C7 N1 Pt1 122.38(12) . .
C1 N1 Pt1 118.78(11) . .
C7 N2 H2N 120.0 . .
C7 N2 H2M 120.0 . .
H2N N2 H2M 120.0 . .
C14 N3 C7 118.04(14) . .
C14 N3 C8 117.26(14) . .
C7 N3 C8 117.75(13) . .
C14 N4 C15 122.94(14) . .
C14 N4 C19 120.64(15) . .
C15 N4 C19 116.08(14) . .
C14 N5 Pt1 122.02(11) . .
C14 N5 H5N 118.3 . .
Pt1 N5 H5N 119.7 . .
C2 C1 C6 120.23(17) . .
C2 C1 N1 120.08(15) . .
C6 C1 N1 119.62(16) . .
C3 C2 C1 119.55(17) . .
C3 C2 H2 120.2 . .
C1 C2 H2 120.2 . .
C2 C3 C4 120.56(18) . .
C2 C3 H3 119.7 . .
C4 C3 H3 119.7 . .
C5 C4 C3 119.51(19) . .
C5 C4 H4 120.2 . .
C3 C4 H4 120.2 . .
C4 C5 C6 120.61(18) . .
C4 C5 H5A 119.7 . .
C6 C5 H5A 119.7 . .
C5 C6 C1 119.55(18) . .
C5 C6 H6 120.2 . .
C1 C6 H6 120.2 . .
N1 C7 N2 126.00(16) . .
N1 C7 N3 119.12(15) . .
N2 C7 N3 114.88(15) . .
C9 C8 C13 120.23(16) . .
C9 C8 N3 120.91(15) . .
C13 C8 N3 118.86(15) . .
C8 C9 C10 119.09(17) . .
C8 C9 H9 120.5 . .
C10 C9 H9 120.5 . .
C11 C10 C9 121.02(17) . .
C11 C10 H10 119.5 . .
C9 C10 H10 119.5 . .
C12 C11 C10 119.33(17) . .
C12 C11 H11 120.3 . .
C10 C11 H11 120.3 . .
C11 C12 C13 120.46(18) . .
C11 C12 H12 119.8 . .
C13 C12 H12 119.8 . .
C12 C13 C8 119.84(17) . .
C12 C13 H13 120.1 . .
C8 C13 H13 120.1 . .
N5 C14 N4 125.88(15) . .
N5 C14 N3 119.01(15) . .
N4 C14 N3 115.08(15) . .
N4 C15 C16 114.33(15) . .
N4 C15 H15A 108.7 . .
C16 C15 H15A 108.7 . .
N4 C15 H15B 108.7 . .
C16 C15 H15B 108.7 . .
H15A C15 H15B 107.6 . .
C15 C16 H16A 109.5 . .
C15 C16 H16B 109.5 . .
H16A C16 H16B 109.5 . .
C15 C16 H16C 109.5 . .
H16A C16 H16C 109.5 . .
H16B C16 H16C 109.5 . .
N4 C19 C18 113.49(16) . .
N4 C19 H19A 108.9 . .
C18 C19 H19A 108.9 . .
N4 C19 H19B 108.9 . .
C18 C19 H19B 108.9 . .
H19A C19 H19B 107.7 . .
C19 C18 H18A 109.5 . .
C19 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C19 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C1S O1S H1O 109.5 . .
O1S C1S H1SA 109.5 . .
O1S C1S H1SB 109.5 . .
H1SA C1S H1SB 109.5 . .
O1S C1S H1SC 109.5 . .
H1SA C1S H1SC 109.5 . .
H1SB C1S H1SC 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pt1 N5 2.0075(14) 2_776 ?
Pt1 N5 2.0075(14) . yes
Pt1 N1 2.0110(14) . yes
Pt1 N1 2.0110(14) 2_776 ?
N1 C7 1.307(2) . yes
N1 C1 1.438(2) . yes
N2 C7 1.324(2) . yes
N2 H2N 0.8800 . ?
N2 H2M 0.8800 . ?
N3 C14 1.411(2) . yes
N3 C7 1.426(2) . yes
N3 C8 1.442(2) . yes
N4 C14 1.342(2) . yes
N4 C15 1.471(2) . yes
N4 C19 1.472(2) . yes
N5 C14 1.299(2) . yes
N5 H5N 0.8434 . ?
C1 C2 1.387(2) . ?
C1 C6 1.391(2) . ?
C2 C3 1.386(3) . ?
C2 H2 0.9500 . ?
C3 C4 1.389(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.380(3) . ?
C4 H4 0.9500 . ?
C5 C6 1.387(3) . ?
C5 H5A 0.9500 . ?
C6 H6 0.9500 . ?
C8 C9 1.391(2) . ?
C8 C13 1.392(2) . ?
C9 C10 1.391(3) . ?
C9 H9 0.9500 . ?
C10 C11 1.386(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.386(3) . ?
C11 H11 0.9500 . ?
C12 C13 1.387(3) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C15 C16 1.520(3) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C19 C18 1.519(3) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
O1S C1S 1.411(3) . ?
O1S H1O 0.8400 . ?
C1S H1SA 0.9800 . ?
C1S H1SB 0.9800 . ?
C1S H1SC 0.9800 . ?
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
_geom_hbond_publ_flag
N2 H2M Cl1 0.88 2.37 3.2333(16) 167.9 . yes
N2 H2N Cl1 0.88 2.48 3.2044(16) 140.4 2_666 yes
N5 H5N O1S 0.84 2.12 2.9080(19) 155.3 2_676 yes
C6 H6 O1S 0.95 2.56 3.291(2) 133.8 1_655 yes
O1S H1O Cl1 0.84 2.25 3.0794(14) 172.2 . yes
