#------------------------------------------------------------------------------
#$Date: 2016-02-04 03:17:46 +0200 (Thu, 04 Feb 2016) $
#$Revision: 175660 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/48/4344830.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_4344830
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            'C25 H52 N2 Pt Sn'
_chemical_formula_weight         694.47
_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                96.2210(10)
_cell_angle_beta                 93.0120(10)
_cell_angle_gamma                110.3320(10)
_cell_formula_units_Z            2
_cell_length_a                   9.3026(3)
_cell_length_b                   12.3233(5)
_cell_length_c                   14.8142(6)
_cell_measurement_reflns_used    9956
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.49
_cell_measurement_theta_min      2.35
_cell_volume                     1575.66(10)
_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 0.994
_diffrn_measured_fraction_theta_max 0.994
_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  0.0191
_diffrn_reflns_av_sigmaI/netI    0.0277
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            16165
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         1.78
_exptl_absorpt_coefficient_mu    5.238
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5448
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS 2007/4 Bruker)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.464
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_F_000             688
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.656
_refine_diff_density_min         -1.070
_refine_diff_density_rms         0.197
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.106
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         7582
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.106
_refine_ls_R_factor_all          0.0319
_refine_ls_R_factor_gt           0.0295
_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)+(0.0590P)²+4.3541P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0984
_refine_ls_wR_factor_ref         0.0997
_reflns_number_gt                7094
_reflns_number_total             7582
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02441_si_002.cif
_cod_data_source_block           collect_8
_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               4344830
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 0.178020(19) 0.714474(14) 0.318518(11) 0.01500(7) Uani 1 1 d D
Sn1 Sn 0.29342(3) 0.90879(3) 0.24650(2) 0.01519(8) Uani 1 1 d .
N1 N -0.1378(5) 0.5332(4) 0.3504(3) 0.0227(9) Uani 1 1 d .
N2 N -0.0076(5) 0.4503(4) 0.2702(3) 0.0238(9) Uani 1 1 d .
C1 C -0.0015(6) 0.5552(4) 0.3120(3) 0.0193(9) Uani 1 1 d .
C2 C -0.2254(7) 0.4154(5) 0.3323(4) 0.0333(13) Uani 1 1 d .
H2 H -0.3222 0.3788 0.3512 0.040 Uiso 1 1 calc R
C3 C -0.1451(7) 0.3640(5) 0.2827(4) 0.0361(14) Uani 1 1 d .
H3 H -0.1758 0.2850 0.2607 0.043 Uiso 1 1 calc R
C4 C -0.1919(6) 0.6212(5) 0.4019(4) 0.0279(11) Uani 1 1 d .
C5 C -0.1954(10) 0.7117(7) 0.3417(6) 0.056(2) Uani 1 1 d .
H5A H -0.2235 0.7710 0.3757 0.085 Uiso 1 1 calc R
H5B H -0.2696 0.6752 0.2899 0.085 Uiso 1 1 calc R
H5C H -0.0954 0.7465 0.3213 0.085 Uiso 1 1 calc R
C6 C -0.0918(8) 0.6709(8) 0.4900(6) 0.059(2) Uani 1 1 d .
H6A H -0.0906 0.6085 0.5232 0.088 Uiso 1 1 calc R
H6B H -0.1319 0.7217 0.5257 0.088 Uiso 1 1 calc R
H6C H 0.0111 0.7143 0.4774 0.088 Uiso 1 1 calc R
C7 C -0.3567(7) 0.5615(7) 0.4237(5) 0.0438(16) Uani 1 1 d .
H7A H -0.3605 0.5014 0.4607 0.066 Uiso 1 1 calc R
H7B H -0.4220 0.5274 0.3679 0.066 Uiso 1 1 calc R
H7C H -0.3916 0.6179 0.4562 0.066 Uiso 1 1 calc R
C8 C 0.1019(7) 0.4277(5) 0.2048(4) 0.0302(12) Uani 1 1 d .
C9 C 0.0673(8) 0.2963(5) 0.1878(5) 0.0404(15) Uani 1 1 d .
H9A H 0.0785 0.2682 0.2447 0.061 Uiso 1 1 calc R
H9B H 0.1380 0.2807 0.1480 0.061 Uiso 1 1 calc R
H9C H -0.0362 0.2574 0.1599 0.061 Uiso 1 1 calc R
C10 C 0.0747(9) 0.4742(6) 0.1165(4) 0.0404(15) Uani 1 1 d .
H10A H -0.0315 0.4374 0.0929 0.061 Uiso 1 1 calc R
H10B H 0.1388 0.4572 0.0725 0.061 Uiso 1 1 calc R
H10C H 0.0998 0.5571 0.1285 0.061 Uiso 1 1 calc R
C11 C 0.2687(7) 0.4865(6) 0.2460(5) 0.0414(16) Uani 1 1 d .
H11A H 0.2921 0.5691 0.2596 0.062 Uiso 1 1 calc R
H11B H 0.3360 0.4720 0.2032 0.062 Uiso 1 1 calc R
H11C H 0.2828 0.4553 0.3010 0.062 Uiso 1 1 calc R
C12 C 0.2798(6) 0.6776(5) 0.4406(4) 0.0255(11) Uani 1 1 d .
H12A H 0.2267 0.6797 0.4951 0.031 Uiso 1 1 calc R
H12B H 0.3190 0.6142 0.4332 0.031 Uiso 1 1 calc R
C13 C 0.3760(6) 0.7863(5) 0.4187(4) 0.0262(11) Uani 1 1 d .
H13A H 0.4743 0.7896 0.3978 0.031 Uiso 1 1 calc R
H13B H 0.3820 0.8550 0.4597 0.031 Uiso 1 1 calc R
C14 C 0.2436(6) 1.0520(4) 0.3282(4) 0.0212(10) Uani 1 1 d .
C15 C 0.0745(6) 1.0379(5) 0.3050(4) 0.0278(11) Uani 1 1 d .
H15A H 0.0086 0.9622 0.3163 0.042 Uiso 1 1 calc R
H15B H 0.0582 1.0456 0.2419 0.042 Uiso 1 1 calc R
H15C H 0.0509 1.0971 0.3423 0.042 Uiso 1 1 calc R
C16 C 0.2692(7) 1.0446(5) 0.4285(4) 0.0308(12) Uani 1 1 d .
H16A H 0.3761 1.0587 0.4445 0.046 Uiso 1 1 calc R
H16B H 0.2081 0.9682 0.4411 0.046 Uiso 1 1 calc R
H16C H 0.2396 1.1022 0.4637 0.046 Uiso 1 1 calc R
C17 C 0.3444(7) 1.1729(5) 0.3094(4) 0.0308(12) Uani 1 1 d .
H17A H 0.3192 1.2313 0.3466 0.046 Uiso 1 1 calc R
H17B H 0.3267 1.1798 0.2462 0.046 Uiso 1 1 calc R
H17C H 0.4508 1.1838 0.3235 0.046 Uiso 1 1 calc R
C18 C 0.5483(6) 0.9657(5) 0.2384(4) 0.0228(10) Uani 1 1 d .
C19 C 0.6377(6) 1.0249(5) 0.3320(4) 0.0276(11) Uani 1 1 d .
H19A H 0.6040 0.9731 0.3768 0.041 Uiso 1 1 calc R
H19B H 0.6187 1.0957 0.3496 0.041 Uiso 1 1 calc R
H19C H 0.7459 1.0429 0.3277 0.041 Uiso 1 1 calc R
C20 C 0.6028(6) 1.0522(5) 0.1697(4) 0.0288(11) Uani 1 1 d .
H20A H 0.7120 1.0731 0.1675 0.043 Uiso 1 1 calc R
H20B H 0.5798 1.1210 0.1882 0.043 Uiso 1 1 calc R
H20C H 0.5510 1.0167 0.1104 0.043 Uiso 1 1 calc R
C21 C 0.5878(6) 0.8573(5) 0.2086(4) 0.0292(12) Uani 1 1 d .
H21A H 0.5340 0.8204 0.1500 0.044 Uiso 1 1 calc R
H21B H 0.5575 0.8036 0.2525 0.044 Uiso 1 1 calc R
H21C H 0.6968 0.8799 0.2047 0.044 Uiso 1 1 calc R
C22 C 0.1896(6) 0.8936(5) 0.1036(4) 0.0240(10) Uani 1 1 d .
C23 C 0.2244(7) 1.0127(5) 0.0694(4) 0.0318(12) Uani 1 1 d .
H23A H 0.1792 1.0013 0.0077 0.048 Uiso 1 1 calc R
H23B H 0.3338 1.0517 0.0716 0.048 Uiso 1 1 calc R
H23C H 0.1818 1.0596 0.1076 0.048 Uiso 1 1 calc R
C24 C 0.2558(7) 0.8175(5) 0.0418(4) 0.0287(11) Uani 1 1 d .
H24A H 0.2051 0.8022 -0.0188 0.043 Uiso 1 1 calc R
H24B H 0.2394 0.7451 0.0654 0.043 Uiso 1 1 calc R
H24C H 0.3643 0.8580 0.0403 0.043 Uiso 1 1 calc R
C25 C 0.0142(6) 0.8318(5) 0.0968(4) 0.0307(12) Uani 1 1 d .
H25A H -0.0292 0.8757 0.1372 0.046 Uiso 1 1 calc R
H25B H -0.0096 0.7548 0.1135 0.046 Uiso 1 1 calc R
H25C H -0.0284 0.8263 0.0353 0.046 Uiso 1 1 calc R
H1 H 0.097(8) 0.710(7) 0.220(3) 0.05(2) Uiso 1 1 d 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
C1 Pt1 C12 89.23(19)
C1 Pt1 C13 127.33(19)
C12 Pt1 C13 38.1(2)
C1 Pt1 Sn1 146.57(13)
C12 Pt1 Sn1 124.15(15)
C13 Pt1 Sn1 86.08(15)
C14 Sn1 C18 108.32(19)
C14 Sn1 C22 106.8(2)
C18 Sn1 C22 105.7(2)
C14 Sn1 Pt1 109.56(14)
C18 Sn1 Pt1 113.72(14)
C22 Sn1 Pt1 112.33(13)
C1 N1 C2 109.9(5)
C1 N1 C4 126.8(4)
C2 N1 C4 123.2(5)
C1 N2 C3 110.3(5)
C1 N2 C8 126.9(4)
C3 N2 C8 122.0(5)
N2 C1 N1 105.1(4)
N2 C1 Pt1 127.3(4)
N1 C1 Pt1 127.5(4)
C3 C2 N1 107.3(5)
C2 C3 N2 107.3(5)
C6 C4 N1 109.2(5)
C6 C4 C5 113.9(7)
N1 C4 C5 109.2(5)
C6 C4 C7 108.4(6)
N1 C4 C7 109.5(5)
C5 C4 C7 106.6(5)
N2 C8 C11 110.9(5)
N2 C8 C9 108.4(5)
C11 C8 C9 107.8(5)
N2 C8 C10 107.7(5)
C11 C8 C10 111.1(6)
C9 C8 C10 110.9(5)
C13 C12 Pt1 71.0(3)
C12 C13 Pt1 70.9(3)
C16 C14 C17 108.6(4)
C16 C14 C15 108.9(5)
C17 C14 C15 108.0(4)
C16 C14 Sn1 109.4(3)
C17 C14 Sn1 112.8(4)
C15 C14 Sn1 109.1(3)
C20 C18 C21 108.7(4)
C20 C18 C19 107.7(4)
C21 C18 C19 108.8(5)
C20 C18 Sn1 112.1(4)
C21 C18 Sn1 108.2(3)
C19 C18 Sn1 111.2(3)
C25 C22 C23 108.3(5)
C25 C22 C24 108.0(5)
C23 C22 C24 109.6(5)
C25 C22 Sn1 110.6(3)
C23 C22 Sn1 112.8(4)
C24 C22 Sn1 107.4(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Pt1 C1 2.078(5)
Pt1 C12 2.161(5)
Pt1 C13 2.162(5)
Pt1 Sn1 2.6292(4)
Sn1 C14 2.227(5)
Sn1 C18 2.241(5)
Sn1 C22 2.241(5)
N1 C1 1.369(7)
N1 C2 1.383(7)
N1 C4 1.501(7)
N2 C1 1.352(7)
N2 C3 1.387(7)
N2 C8 1.515(8)
C2 C3 1.336(10)
C4 C6 1.499(10)
C4 C5 1.509(8)
C4 C7 1.522(8)
C8 C11 1.526(9)
C8 C9 1.527(8)
C8 C10 1.527(9)
C12 C13 1.411(8)
C14 C16 1.510(8)
C14 C17 1.524(7)
C14 C15 1.538(7)
C18 C20 1.530(7)
C18 C21 1.532(7)
C18 C19 1.543(7)
C22 C25 1.535(7)
C22 C23 1.538(7)
C22 C24 1.539(8)
