#------------------------------------------------------------------------------
#$Date: 2016-02-04 03:17:46 +0200 (Thu, 04 Feb 2016) $
#$Revision: 175660 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/48/4344826.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_4344826
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            'C40 H90 Pt2 Sn4'
_chemical_formula_weight         1436.06
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 104.9730(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.0710(4)
_cell_length_b                   17.9933(7)
_cell_length_c                   16.1327(6)
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      32.53
_cell_measurement_theta_min      2.26
_cell_volume                     2543.73(18)
_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      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0333
_diffrn_reflns_av_sigmaI/netI    0.0299
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            28849
_diffrn_reflns_theta_full        30.00
_diffrn_reflns_theta_max         30.00
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    7.434
_exptl_absorpt_correction_T_max  0.7553
_exptl_absorpt_correction_T_min  0.1749
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS 2007/4 Bruker)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.875
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Bar
_exptl_crystal_F_000             1372
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.04
_refine_diff_density_max         3.401
_refine_diff_density_min         -0.781
_refine_diff_density_rms         0.161
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     223
_refine_ls_number_reflns         7413
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.024
_refine_ls_R_factor_all          0.0352
_refine_ls_R_factor_gt           0.0242
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0262P)²+3.9079P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0555
_refine_ls_wR_factor_ref         0.0613
_reflns_number_gt                6102
_reflns_number_total             7413
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b02441_si_002.cif
_cod_data_source_block           collect_4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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      P2(1)/n
_cod_database_code               4344826
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
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 0.989798(13) -0.000993(6) 0.093430(7) 0.01277(4) Uani 1 1 d .
Sn1 Sn 0.98480(2) -0.002763(11) 0.256476(14) 0.01358(5) Uani 1 1 d .
Sn2 Sn 0.93145(3) 0.113775(11) -0.010442(14) 0.01436(5) Uani 1 1 d .
C1 C 0.9322(4) -0.11431(19) 0.3022(2) 0.0204(7) Uani 1 1 d .
C2 C 0.7605(4) -0.1293(2) 0.2711(3) 0.0310(9) Uani 1 1 d .
H2A H 0.7298 -0.1280 0.2095 0.047 Uiso 1 1 calc R
H2B H 0.7059 -0.0919 0.2935 0.047 Uiso 1 1 calc R
H2C H 0.7382 -0.1773 0.2908 0.047 Uiso 1 1 calc R
C3 C 1.0157(5) -0.1756(2) 0.2681(3) 0.0287(8) Uani 1 1 d .
H3A H 1.1235 -0.1660 0.2850 0.043 Uiso 1 1 calc R
H3B H 0.9814 -0.1769 0.2066 0.043 Uiso 1 1 calc R
H3C H 0.9951 -0.2225 0.2911 0.043 Uiso 1 1 calc R
C4 C 0.9814(5) -0.1161(2) 0.4003(2) 0.0274(8) Uani 1 1 d .
H4A H 0.9536 -0.1631 0.4202 0.041 Uiso 1 1 calc R
H4B H 0.9315 -0.0767 0.4227 0.041 Uiso 1 1 calc R
H4C H 1.0900 -0.1097 0.4196 0.041 Uiso 1 1 calc R
C5 C 1.2171(4) 0.0320(2) 0.3313(2) 0.0206(7) Uani 1 1 d .
C6 C 1.3300(4) -0.0325(2) 0.3368(3) 0.0331(9) Uani 1 1 d .
H6A H 1.3330 -0.0469 0.2800 0.050 Uiso 1 1 calc R
H6B H 1.2979 -0.0739 0.3653 0.050 Uiso 1 1 calc R
H6C H 1.4298 -0.0168 0.3685 0.050 Uiso 1 1 calc R
C7 C 1.2162(5) 0.0560(2) 0.4220(2) 0.0291(8) Uani 1 1 d .
H7A H 1.3169 0.0716 0.4525 0.044 Uiso 1 1 calc R
H7B H 1.1850 0.0150 0.4516 0.044 Uiso 1 1 calc R
H7C H 1.1463 0.0966 0.4190 0.044 Uiso 1 1 calc R
C8 C 1.2704(4) 0.0969(2) 0.2855(2) 0.0278(8) Uani 1 1 d .
H8A H 1.2029 0.1384 0.2834 0.042 Uiso 1 1 calc R
H8B H 1.2699 0.0823 0.2282 0.042 Uiso 1 1 calc R
H8C H 1.3720 0.1109 0.3162 0.042 Uiso 1 1 calc R
C9 C 0.8096(4) 0.07591(19) 0.2796(2) 0.0189(6) Uani 1 1 d .
C10 C 0.7830(4) 0.0640(2) 0.3683(2) 0.0266(8) Uani 1 1 d .
H10A H 0.7111 0.1000 0.3779 0.040 Uiso 1 1 calc R
H10B H 0.8778 0.0695 0.4113 0.040 Uiso 1 1 calc R
H10C H 0.7435 0.0149 0.3716 0.040 Uiso 1 1 calc R
C11 C 0.8645(4) 0.15573(19) 0.2741(3) 0.0271(8) Uani 1 1 d .
H11A H 0.8808 0.1642 0.2184 0.041 Uiso 1 1 calc R
H11B H 0.9583 0.1634 0.3173 0.041 Uiso 1 1 calc R
H11C H 0.7887 0.1897 0.2833 0.041 Uiso 1 1 calc R
C12 C 0.6606(4) 0.0652(2) 0.2107(2) 0.0258(8) Uani 1 1 d .
H12A H 0.6172 0.0179 0.2185 0.039 Uiso 1 1 calc R
H12B H 0.6802 0.0670 0.1551 0.039 Uiso 1 1 calc R
H12C H 0.5905 0.1040 0.2152 0.039 Uiso 1 1 calc R
C13 C 1.0854(4) 0.2097(2) 0.0237(2) 0.0259(8) Uani 1 1 d .
C14 C 1.2460(5) 0.1827(3) 0.0313(4) 0.0585(16) Uani 1 1 d .
H14A H 1.3159 0.2234 0.0471 0.088 Uiso 1 1 calc R
H14B H 1.2527 0.1628 -0.0228 0.088 Uiso 1 1 calc R
H14C H 1.2713 0.1447 0.0745 0.088 Uiso 1 1 calc R
C15 C 1.0728(5) 0.2397(2) 0.1095(2) 0.0283(8) Uani 1 1 d .
H15A H 1.1013 0.2017 0.1524 0.042 Uiso 1 1 calc R
H15B H 0.9695 0.2548 0.1050 0.042 Uiso 1 1 calc R
H15C H 1.1395 0.2816 0.1255 0.042 Uiso 1 1 calc R
C16 C 1.0417(7) 0.2716(3) -0.0422(3) 0.0527(14) Uani 1 1 d .
H16A H 1.1095 0.3130 -0.0248 0.079 Uiso 1 1 calc R
H16B H 0.9388 0.2871 -0.0462 0.079 Uiso 1 1 calc R
H16C H 1.0493 0.2539 -0.0970 0.079 Uiso 1 1 calc R
C17 C 0.6914(4) 0.14596(19) -0.0562(2) 0.0198(7) Uani 1 1 d .
C18 C 0.5952(4) 0.0762(2) -0.0589(3) 0.0273(8) Uani 1 1 d .
H18A H 0.6159 0.0547 -0.0026 0.041 Uiso 1 1 calc R
H18B H 0.6201 0.0409 -0.0979 0.041 Uiso 1 1 calc R
H18C H 0.4890 0.0889 -0.0780 0.041 Uiso 1 1 calc R
C19 C 0.6625(4) 0.1804(2) -0.1461(2) 0.0272(8) Uani 1 1 d .
H19A H 0.6907 0.1455 -0.1843 0.041 Uiso 1 1 calc R
H19B H 0.7226 0.2247 -0.1432 0.041 Uiso 1 1 calc R
H19C H 0.5563 0.1926 -0.1669 0.041 Uiso 1 1 calc R
C20 C 0.6500(4) 0.2035(2) 0.0043(3) 0.0285(8) Uani 1 1 d .
H20A H 0.5437 0.2158 -0.0155 0.043 Uiso 1 1 calc R
H20B H 0.7101 0.2476 0.0050 0.043 Uiso 1 1 calc R
H20C H 0.6704 0.1833 0.0612 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'
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
Sn2 Pt1 Sn2 108.573(7) . 3_755
Sn2 Pt1 Sn1 126.316(8) . .
Sn2 Pt1 Sn1 125.045(8) 3_755 .
Sn2 Pt1 Pt1 54.346(6) . 3_755
Sn2 Pt1 Pt1 54.227(6) 3_755 3_755
Sn1 Pt1 Pt1 177.609(8) . 3_755
C9 Sn1 C5 110.24(13) . .
C9 Sn1 C1 107.06(13) . .
C5 Sn1 C1 109.01(13) . .
C9 Sn1 Pt1 110.78(9) . .
C5 Sn1 Pt1 106.20(9) . .
C1 Sn1 Pt1 113.56(9) . .
C17 Sn2 C13 112.89(14) . .
C17 Sn2 Pt1 116.25(9) . .
C13 Sn2 Pt1 116.56(10) . .
C17 Sn2 Pt1 114.21(9) . 3_755
C13 Sn2 Pt1 119.65(10) . 3_755
Pt1 Sn2 Pt1 71.428(7) . 3_755
C3 C1 C4 108.7(3) . .
C3 C1 C2 108.3(3) . .
C4 C1 C2 109.6(3) . .
C3 C1 Sn1 111.3(2) . .
C4 C1 Sn1 109.3(2) . .
C2 C1 Sn1 109.6(2) . .
C8 C5 C7 109.1(3) . .
C8 C5 C6 108.4(3) . .
C7 C5 C6 109.1(3) . .
C8 C5 Sn1 109.0(2) . .
C7 C5 Sn1 111.1(2) . .
C6 C5 Sn1 110.0(2) . .
C12 C9 C10 109.9(3) . .
C12 C9 C11 108.5(3) . .
C10 C9 C11 108.5(3) . .
C12 C9 Sn1 109.5(2) . .
C10 C9 Sn1 111.0(2) . .
C11 C9 Sn1 109.3(2) . .
C14 C13 C15 109.8(4) . .
C14 C13 C16 111.4(4) . .
C15 C13 C16 108.0(3) . .
C14 C13 Sn2 107.7(3) . .
C15 C13 Sn2 108.4(2) . .
C16 C13 Sn2 111.5(3) . .
C18 C17 C20 110.0(3) . .
C18 C17 C19 110.4(3) . .
C20 C17 C19 108.5(3) . .
C18 C17 Sn2 107.7(2) . .
C20 C17 Sn2 110.5(2) . .
C19 C17 Sn2 109.7(2) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pt1 Sn2 2.6257(2) .
Pt1 Sn2 2.6297(2) 3_755
Pt1 Sn1 2.6426(3) .
Pt1 Pt1 3.0678(3) 3_755
Sn1 C9 2.230(3) .
Sn1 C5 2.230(3) .
Sn1 C1 2.232(3) .
Sn2 C17 2.188(3) .
Sn2 C13 2.199(3) .
Sn2 Pt1 2.6297(2) 3_755
C1 C3 1.518(5) .
C1 C4 1.530(5) .
C1 C2 1.532(5) .
C5 C8 1.527(5) .
C5 C7 1.527(5) .
C5 C6 1.534(5) .
C9 C12 1.524(5) .
C9 C10 1.528(5) .
C9 C11 1.530(5) .
C13 C14 1.510(6) .
C13 C15 1.518(5) .
C13 C16 1.520(6) .
C17 C18 1.524(5) .
C17 C20 1.535(5) .
C17 C19 1.536(5) .
