#------------------------------------------------------------------------------
#$Date: 2016-02-04 03:17:46 +0200 (Thu, 04 Feb 2016) $
#$Revision: 175660 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/48/4344828.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_4344828
loop_
_publ_author_name
'Koppaka, Anjaneyulu'
'Yempally, Veeranna'
'Zhu, Lei'
'Fortman, George C.'
'Temprado, Manuel'
'Hoff, Carl D.'
'Captain, Burjor'
_publ_section_title
;
 Synthesis of [Pt(SnBu(t)3)(IBu(t))(μ-H)]2, a Coordinatively Unsaturated
 Dinuclear Compound which Fragments upon Addition of Small Molecules to
 Form Mononuclear Pt-Sn Complexes.
;
_journal_issue                   1
_journal_name_full               'Inorganic chemistry'
_journal_page_first              307
_journal_paper_doi               10.1021/acs.inorgchem.5b02441
_journal_volume                  55
_journal_year                    2015
_chemical_formula_sum            'C46 H96 N4 Pt2 Sn2'
_chemical_formula_weight         1332.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           2
_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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.1810(10)
_cell_angle_beta                 106.6930(10)
_cell_angle_gamma                113.1550(10)
_cell_formula_units_Z            1
_cell_length_a                   10.17420(10)
_cell_length_b                   11.76800(10)
_cell_length_c                   13.5031(2)
_cell_measurement_reflns_used    9846
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      37.48
_cell_measurement_theta_min      3.08
_cell_volume                     1324.02(3)
_computing_cell_refinement       'SAINT+  V7.46A (Bruker, 2007)'
_computing_data_collection       'APEX2 v2.2-0 (Bruker, 2007)'
_computing_data_reduction        'SAINT+  V7.46A (Bruker, 2007)'
_computing_molecular_graphics    'XSHELL v4.02 (Bruker, 2000)'
_computing_publication_material  'XCIF v6.12 (Bruker, 2001)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker SMART APEX2 CCD diffractometer'
_diffrn_measurement_method       '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  0.0276
_diffrn_reflns_av_sigmaI/netI    0.0121
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            95247
_diffrn_reflns_theta_full        31.00
_diffrn_reflns_theta_max         31.00
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    6.230
_exptl_absorpt_correction_T_max  0.7062
_exptl_absorpt_correction_T_min  0.3163
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS 2007/4 Bruker)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.06
_refine_diff_density_max         2.129
_refine_diff_density_min         -1.055
_refine_diff_density_rms         0.090
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.067
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         8438
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.067
_refine_ls_R_factor_all          0.0159
_refine_ls_R_factor_gt           0.0153
_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)+(0.0233P)²+0.7186P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0384
_refine_ls_wR_factor_ref         0.0387
_reflns_number_gt                8220
_reflns_number_total             8438
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02441_si_002.cif
_cod_data_source_block           collect_6
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/current/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4344828
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 0.466289(6) 0.450604(5) 0.391884(4) 0.01072(2) Uani 1 1 d .
Sn1 Sn 0.442757(12) 0.225993(10) 0.289480(8) 0.01254(3) Uani 1 1 d .
N1 N 0.52431(17) 0.57853(15) 0.22153(12) 0.0164(3) Uani 1 1 d .
N2 N 0.27641(17) 0.48218(15) 0.18751(12) 0.0177(3) Uani 1 1 d .
C1 C 0.42011(19) 0.50638(16) 0.25982(13) 0.0134(3) Uani 1 1 d .
C2 C 0.4456(2) 0.5948(2) 0.12749(16) 0.0251(4) Uani 1 1 d .
H2 H 0.4917 0.6402 0.0859 0.030 Uiso 1 1 calc R
C3 C 0.2935(2) 0.5349(2) 0.10635(16) 0.0264(4) Uani 1 1 d .
H3 H 0.2114 0.5294 0.0465 0.032 Uiso 1 1 calc R
C4 C 0.6998(2) 0.66273(16) 0.27772(14) 0.0162(3) Uani 1 1 d .
C5 C 0.7339(3) 0.80652(19) 0.32408(18) 0.0269(4) Uani 1 1 d .
H5A H 0.6963 0.8334 0.2625 0.040 Uiso 1 1 calc R
H5B H 0.8471 0.8649 0.3666 0.040 Uiso 1 1 calc R
H5C H 0.6800 0.8134 0.3728 0.040 Uiso 1 1 calc R
C6 C 0.7756(2) 0.6251(2) 0.37046(16) 0.0227(3) Uani 1 1 d .
H6A H 0.7321 0.6324 0.4260 0.034 Uiso 1 1 calc R
H6B H 0.8892 0.6851 0.4056 0.034 Uiso 1 1 calc R
H6C H 0.7546 0.5334 0.3396 0.034 Uiso 1 1 calc R
C7 C 0.7676(2) 0.6474(2) 0.19094(17) 0.0247(4) Uani 1 1 d .
H7A H 0.7335 0.5533 0.1545 0.037 Uiso 1 1 calc R
H7B H 0.8825 0.6974 0.2277 0.037 Uiso 1 1 calc R
H7C H 0.7302 0.6819 0.1353 0.037 Uiso 1 1 calc R
C8 C 0.1170(2) 0.42075(18) 0.18897(15) 0.0204(3) Uani 1 1 d .
C9 C 0.1166(2) 0.3777(2) 0.28715(16) 0.0252(4) Uani 1 1 d .
H9A H 0.1567 0.3143 0.2864 0.038 Uiso 1 1 calc R
H9B H 0.0093 0.3353 0.2820 0.038 Uiso 1 1 calc R
H9C H 0.1836 0.4555 0.3564 0.038 Uiso 1 1 calc R
C10 C 0.0046(2) 0.3013(2) 0.07980(17) 0.0265(4) Uani 1 1 d .
H10A H 0.0022 0.3307 0.0169 0.040 Uiso 1 1 calc R
H10B H -0.1010 0.2614 0.0782 0.040 Uiso 1 1 calc R
H10C H 0.0408 0.2352 0.0745 0.040 Uiso 1 1 calc R
C11 C 0.0630(3) 0.5260(2) 0.1965(2) 0.0323(5) Uani 1 1 d .
H11A H 0.1401 0.6054 0.2631 0.048 Uiso 1 1 calc R
H11B H -0.0390 0.4902 0.2009 0.048 Uiso 1 1 calc R
H11C H 0.0536 0.5497 0.1304 0.048 Uiso 1 1 calc R
C12 C 0.4381(2) 0.18087(16) 0.11834(13) 0.0160(3) Uani 1 1 d .
C13 C 0.3324(2) 0.22279(19) 0.04794(14) 0.0212(3) Uani 1 1 d .
H13A H 0.3787 0.3197 0.0783 0.032 Uiso 1 1 calc R
H13B H 0.2286 0.1816 0.0492 0.032 Uiso 1 1 calc R
H13C H 0.3220 0.1939 -0.0288 0.032 Uiso 1 1 calc R
C14 C 0.6029(2) 0.25570(19) 0.12366(16) 0.0225(3) Uani 1 1 d .
H14A H 0.5977 0.2396 0.0480 0.034 Uiso 1 1 calc R
H14B H 0.6700 0.2244 0.1633 0.034 Uiso 1 1 calc R
H14C H 0.6467 0.3511 0.1630 0.034 Uiso 1 1 calc R
C15 C 0.3725(2) 0.03131(18) 0.06006(16) 0.0230(3) Uani 1 1 d .
H15A H 0.2636 -0.0166 0.0509 0.034 Uiso 1 1 calc R
H15B H 0.4357 0.0009 0.1051 0.034 Uiso 1 1 calc R
H15C H 0.3761 0.0140 -0.0131 0.034 Uiso 1 1 calc R
C16 C 0.2278(2) 0.05516(18) 0.27607(15) 0.0221(3) Uani 1 1 d .
C17 C 0.2436(3) -0.07106(19) 0.26120(18) 0.0296(4) Uani 1 1 d .
H17A H 0.1481 -0.1435 0.2561 0.044 Uiso 1 1 calc R
H17B H 0.3341 -0.0544 0.3250 0.044 Uiso 1 1 calc R
H17C H 0.2585 -0.0959 0.1929 0.044 Uiso 1 1 calc R
C18 C 0.2067(3) 0.0934(2) 0.38394(18) 0.0339(5) Uani 1 1 d .
H18A H 0.1925 0.1721 0.3930 0.051 Uiso 1 1 calc R
H18B H 0.2999 0.1132 0.4472 0.051 Uiso 1 1 calc R
H18C H 0.1143 0.0194 0.3806 0.051 Uiso 1 1 calc R
C19 C 0.0804(2) 0.0240(2) 0.17895(17) 0.0267(4) Uani 1 1 d .
H19A H -0.0112 -0.0496 0.1770 0.040 Uiso 1 1 calc R
H19B H 0.0915 -0.0010 0.1091 0.040 Uiso 1 1 calc R
H19C H 0.0663 0.1028 0.1886 0.040 Uiso 1 1 calc R
C20 C 0.6484(2) 0.21443(17) 0.39567(15) 0.0213(3) Uani 1 1 d .
C21 C 0.7981(2) 0.34478(19) 0.43016(17) 0.0243(4) Uani 1 1 d .
H21A H 0.7886 0.4193 0.4696 0.036 Uiso 1 1 calc R
H21B H 0.8134 0.3563 0.3638 0.036 Uiso 1 1 calc R
H21C H 0.8882 0.3422 0.4792 0.036 Uiso 1 1 calc R
C22 C 0.6670(3) 0.0989(2) 0.33616(19) 0.0320(5) Uani 1 1 d .
H22A H 0.6856 0.1112 0.2709 0.048 Uiso 1 1 calc R
H22B H 0.5712 0.0149 0.3125 0.048 Uiso 1 1 calc R
H22C H 0.7562 0.0971 0.3871 0.048 Uiso 1 1 calc R
C23 C 0.6306(3) 0.1980(2) 0.50136(17) 0.0290(4) Uani 1 1 d .
H23A H 0.7268 0.2050 0.5520 0.043 Uiso 1 1 calc R
H23B H 0.5418 0.1106 0.4819 0.043 Uiso 1 1 calc R
H23C H 0.6117 0.2677 0.5378 0.043 Uiso 1 1 calc R
H1 H 0.521(3) 0.407(2) 0.5077(19) 0.015 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 0.0033 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'
Sn Sn -0.6537 1.4246 '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 Sn1 97.62(4) . .
C1 Pt1 Pt1 137.00(4) . 2_666
Sn1 Pt1 Pt1 125.377(4) . 2_666
C1 Pt1 H1 175.8(7) . .
Sn1 Pt1 H1 82.1(7) . .
Pt1 Pt1 H1 43.5(7) 2_666 .
C16 Sn1 C12 105.71(6) . .
C16 Sn1 C20 106.31(7) . .
C12 Sn1 C20 106.20(7) . .
C16 Sn1 Pt1 110.74(5) . .
C12 Sn1 Pt1 119.81(4) . .
C20 Sn1 Pt1 107.27(5) . .
C1 N1 C2 110.58(15) . .
C1 N1 C4 130.21(13) . .
C2 N1 C4 117.55(14) . .
C1 N2 C3 110.34(15) . .
C1 N2 C8 131.20(14) . .
C3 N2 C8 118.27(15) . .
N1 C1 N2 103.84(13) . .
N1 C1 Pt1 128.30(12) . .
N2 C1 Pt1 127.86(12) . .
C3 C2 N1 107.42(16) . .
C3 C2 H2 126.3 . .
N1 C2 H2 126.3 . .
C2 C3 N2 107.79(16) . .
C2 C3 H3 126.1 . .
N2 C3 H3 126.1 . .
N1 C4 C6 113.15(13) . .
N1 C4 C5 106.37(14) . .
C6 C4 C5 110.22(15) . .
N1 C4 C7 108.89(14) . .
C6 C4 C7 108.29(15) . .
C5 C4 C7 109.89(15) . .
C4 C5 H5A 109.5 . .
C4 C5 H5B 109.5 . .
H5A C5 H5B 109.5 . .
C4 C5 H5C 109.5 . .
H5A C5 H5C 109.5 . .
H5B C5 H5C 109.5 . .
C4 C6 H6A 109.5 . .
C4 C6 H6B 109.5 . .
H6A C6 H6B 109.5 . .
C4 C6 H6C 109.5 . .
H6A C6 H6C 109.5 . .
H6B C6 H6C 109.5 . .
C4 C7 H7A 109.5 . .
C4 C7 H7B 109.5 . .
H7A C7 H7B 109.5 . .
C4 C7 H7C 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
N2 C8 C9 113.19(14) . .
N2 C8 C10 108.26(15) . .
C9 C8 C10 110.06(17) . .
N2 C8 C11 107.46(16) . .
C9 C8 C11 108.11(17) . .
C10 C8 C11 109.70(16) . .
C8 C9 H9A 109.5 . .
C8 C9 H9B 109.5 . .
H9A C9 H9B 109.5 . .
C8 C9 H9C 109.5 . .
H9A C9 H9C 109.5 . .
H9B C9 H9C 109.5 . .
C8 C10 H10A 109.5 . .
C8 C10 H10B 109.5 . .
H10A C10 H10B 109.5 . .
C8 C10 H10C 109.5 . .
H10A C10 H10C 109.5 . .
H10B C10 H10C 109.5 . .
C8 C11 H11A 109.5 . .
C8 C11 H11B 109.5 . .
H11A C11 H11B 109.5 . .
C8 C11 H11C 109.5 . .
H11A C11 H11C 109.5 . .
H11B C11 H11C 109.5 . .
C13 C12 C14 108.52(15) . .
C13 C12 C15 107.73(14) . .
C14 C12 C15 109.16(14) . .
C13 C12 Sn1 110.11(11) . .
C14 C12 Sn1 110.60(11) . .
C15 C12 Sn1 110.65(11) . .
C12 C13 H13A 109.5 . .
C12 C13 H13B 109.5 . .
H13A C13 H13B 109.5 . .
C12 C13 H13C 109.5 . .
H13A C13 H13C 109.5 . .
H13B C13 H13C 109.5 . .
C12 C14 H14A 109.5 . .
C12 C14 H14B 109.5 . .
H14A C14 H14B 109.5 . .
C12 C14 H14C 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
C12 C15 H15A 109.5 . .
C12 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C12 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
C19 C16 C18 108.24(18) . .
C19 C16 C17 108.37(16) . .
C18 C16 C17 108.68(17) . .
C19 C16 Sn1 111.96(12) . .
C18 C16 Sn1 107.93(12) . .
C17 C16 Sn1 111.56(14) . .
C16 C17 H17A 109.5 . .
C16 C17 H17B 109.5 . .
H17A C17 H17B 109.5 . .
C16 C17 H17C 109.5 . .
H17A C17 H17C 109.5 . .
H17B C17 H17C 109.5 . .
C16 C18 H18A 109.5 . .
C16 C18 H18B 109.5 . .
H18A C18 H18B 109.5 . .
C16 C18 H18C 109.5 . .
H18A C18 H18C 109.5 . .
H18B C18 H18C 109.5 . .
C16 C19 H19A 109.5 . .
C16 C19 H19B 109.5 . .
H19A C19 H19B 109.5 . .
C16 C19 H19C 109.5 . .
H19A C19 H19C 109.5 . .
H19B C19 H19C 109.5 . .
C21 C20 C23 108.05(16) . .
C21 C20 C22 108.59(17) . .
C23 C20 C22 108.43(16) . .
C21 C20 Sn1 108.82(11) . .
C23 C20 Sn1 109.74(14) . .
C22 C20 Sn1 113.09(12) . .
C20 C21 H21A 109.5 . .
C20 C21 H21B 109.5 . .
H21A C21 H21B 109.5 . .
C20 C21 H21C 109.5 . .
H21A C21 H21C 109.5 . .
H21B C21 H21C 109.5 . .
C20 C22 H22A 109.5 . .
C20 C22 H22B 109.5 . .
H22A C22 H22B 109.5 . .
C20 C22 H22C 109.5 . .
H22A C22 H22C 109.5 . .
H22B C22 H22C 109.5 . .
C20 C23 H23A 109.5 . .
C20 C23 H23B 109.5 . .
H23A C23 H23B 109.5 . .
C20 C23 H23C 109.5 . .
H23A C23 H23C 109.5 . .
H23B C23 H23C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 C1 2.0215(15) .
Pt1 Sn1 2.59341(12) .
Pt1 Pt1 2.67151(11) 2_666
Pt1 H1 1.75(2) .
Sn1 C16 2.2400(18) .
Sn1 C12 2.2415(16) .
Sn1 C20 2.2435(18) .
N1 C1 1.380(2) .
N1 C2 1.389(2) .
N1 C4 1.503(2) .
N2 C1 1.381(2) .
N2 C3 1.389(2) .
N2 C8 1.502(2) .
C2 C3 1.333(3) .
C2 H2 0.9500 .
C3 H3 0.9500 .
C4 C6 1.519(2) .
C4 C5 1.531(3) .
C4 C7 1.534(2) .
C5 H5A 0.9800 .
C5 H5B 0.9800 .
C5 H5C 0.9800 .
C6 H6A 0.9800 .
C6 H6B 0.9800 .
C6 H6C 0.9800 .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
C8 C9 1.517(3) .
C8 C10 1.533(3) .
C8 C11 1.537(3) .
C9 H9A 0.9800 .
C9 H9B 0.9800 .
C9 H9C 0.9800 .
C10 H10A 0.9800 .
C10 H10B 0.9800 .
C10 H10C 0.9800 .
C11 H11A 0.9800 .
C11 H11B 0.9800 .
C11 H11C 0.9800 .
C12 C13 1.527(2) .
C12 C14 1.528(2) .
C12 C15 1.534(2) .
C13 H13A 0.9800 .
C13 H13B 0.9800 .
C13 H13C 0.9800 .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
C16 C19 1.530(3) .
C16 C18 1.533(3) .
C16 C17 1.534(3) .
C17 H17A 0.9800 .
C17 H17B 0.9800 .
C17 H17C 0.9800 .
C18 H18A 0.9800 .
C18 H18B 0.9800 .
C18 H18C 0.9800 .
C19 H19A 0.9800 .
C19 H19B 0.9800 .
C19 H19C 0.9800 .
C20 C21 1.531(3) .
C20 C23 1.531(3) .
C20 C22 1.536(3) .
C21 H21A 0.9800 .
C21 H21B 0.9800 .
C21 H21C 0.9800 .
C22 H22A 0.9800 .
C22 H22B 0.9800 .
C22 H22C 0.9800 .
C23 H23A 0.9800 .
C23 H23B 0.9800 .
C23 H23C 0.9800 .
