#------------------------------------------------------------------------------
#$Date: 2016-03-25 15:04:07 +0200 (Fri, 25 Mar 2016) $
#$Revision: 179912 $
#$URL: svn://www.crystallography.net/cod/cif/7/02/07/7020790.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_7020790
loop_
_publ_author_name
'Khan, Aman'
'Lough, Alan J.'
'Gossage, Robert A.'
'Foucher, Daniel A.'
_publ_section_title
;
 Pd-catalysed reactions of alkynes with model distannanes and
 poly[di-(n-butyl)]stannane.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              2469
_journal_page_last               2476
_journal_paper_doi               10.1039/c2dt31999c
_journal_volume                  42
_journal_year                    2013
_chemical_formula_moiety         'C22 H30 Sn2'
_chemical_formula_sum            'C22 H30 Sn2'
_chemical_formula_weight         531.84
_chemical_name_systematic
;
?
;
_space_group_IT_number           29
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2ac'
_symmetry_space_group_name_H-M   'P c a 21'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.1862(3)
_cell_length_b                   6.2126(6)
_cell_length_c                   22.2214(11)
_cell_measurement_reflns_used    13220
_cell_measurement_temperature    150(1)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.7
_cell_volume                     2234.5(2)
_computing_cell_refinement       'Denzo-SMN (Otwinowski & Minor, 1997)'
_computing_data_collection       'Collect (Nonius B.V., 1997-2002)'
_computing_data_reduction        Denzo-SMN
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXTL V6.1'
_computing_structure_refinement  'SHELXTL V6.1 (Sheldrick, 2008)'
_computing_structure_solution    'SIR-92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      150(1)
_diffrn_detector_area_resol_mean 9
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'φ scans and ω scans with κ offsets'
_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  0.0906
_diffrn_reflns_av_sigmaI/netI    0.0849
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            13220
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_diffrn_reflns_theta_min         2.68
_exptl_absorpt_coefficient_mu    2.236
_exptl_absorpt_correction_T_max  0.767
_exptl_absorpt_correction_T_min  0.658
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
multi-scan from symmetry-related measurements
Sortav (Blessing 1995)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1048
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         2.028
_refine_diff_density_min         -1.675
_refine_diff_density_rms         0.200
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.58(9)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     222
_refine_ls_number_reflns         4024
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1033
_refine_ls_R_factor_gt           0.0590
_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)+(0.0654P)²+16.8368P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1328
_refine_ls_wR_factor_ref         0.1620
_reflns_number_gt                2759
_reflns_number_total             4024
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c2dt31999c.txt
_cod_data_source_block           k1059a
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_database_code               7020790
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z+1/2'
'-x+1/2, y, z+1/2'
'x+1/2, -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
Sn1 Sn 0.56474(5) 0.82690(14) 0.20901(4) 0.0361(2) Uani 1 1 d .
Sn2 Sn 0.32428(5) 0.70294(14) 0.43283(5) 0.0364(3) Uani 1 1 d .
C1 C 0.4436(8) 0.625(2) 0.3967(7) 0.031(3) Uani 1 1 d .
C2 C 0.4697(8) 0.697(2) 0.3417(6) 0.034(3) Uani 1 1 d .
H2A H 0.5218 0.6478 0.3277 0.041 Uiso 1 1 calc R
C3 C 0.4244(8) 0.844(2) 0.3034(6) 0.036(3) Uani 1 1 d .
H3A H 0.3724 0.8906 0.3182 0.044 Uiso 1 1 calc R
C4 C 0.4468(8) 0.921(2) 0.2494(6) 0.035(3) Uani 1 1 d .
C5 C 0.4979(8) 0.478(2) 0.4311(8) 0.038(3) Uani 1 1 d .
C6 C 0.5209(8) 0.280(2) 0.4123(8) 0.044(4) Uani 1 1 d .
H6A H 0.4997 0.2366 0.3743 0.052 Uiso 1 1 calc R
C7 C 0.5696(7) 0.135(2) 0.4400(8) 0.041(4) Uani 1 1 d .
H7A H 0.5854 0.0042 0.4212 0.049 Uiso 1 1 calc R
C8 C 0.5952(9) 0.189(3) 0.4972(7) 0.046(4) Uani 1 1 d .
H8A H 0.6278 0.0913 0.5200 0.055 Uiso 1 1 calc R
C9 C 0.5727(10) 0.391(3) 0.5218(8) 0.048(4) Uani 1 1 d .
H9A H 0.5908 0.4289 0.5610 0.057 Uiso 1 1 calc R
C10 C 0.5245(9) 0.533(3) 0.4892(7) 0.049(4) Uani 1 1 d .
H10A H 0.5094 0.6677 0.5061 0.058 Uiso 1 1 calc R
C11 C 0.3921(7) 1.0756(18) 0.2160(7) 0.030(3) Uani 1 1 d .
C12 C 0.3660(9) 1.038(3) 0.1577(7) 0.049(4) Uani 1 1 d .
H12A H 0.3837 0.9117 0.1375 0.059 Uiso 1 1 calc R
C13 C 0.3151(9) 1.181(3) 0.1282(7) 0.047(4) Uani 1 1 d .
H13A H 0.2957 1.1509 0.0888 0.057 Uiso 1 1 calc R
C14 C 0.2928(9) 1.369(3) 0.1572(8) 0.051(4) Uani 1 1 d .
H14A H 0.2579 1.4680 0.1369 0.061 Uiso 1 1 calc R
C15 C 0.3194(7) 1.418(2) 0.2142(8) 0.041(3) Uani 1 1 d .
H15A H 0.3049 1.5501 0.2328 0.049 Uiso 1 1 calc R
C16 C 0.3690(7) 1.264(2) 0.2445(6) 0.032(3) Uani 1 1 d .
H16A H 0.3866 1.2913 0.2846 0.039 Uiso 1 1 calc R
C17 C 0.5756(9) 0.959(3) 0.1216(9) 0.051(5) Uani 1 1 d .
H17A H 0.6330 1.0016 0.1144 0.076 Uiso 1 1 calc R
H17B H 0.5396 1.0847 0.1180 0.076 Uiso 1 1 calc R
H17C H 0.5593 0.8504 0.0918 0.076 Uiso 1 1 calc R
C18 C 0.6587(9) 0.953(3) 0.2665(8) 0.052(4) Uani 1 1 d .
H18A H 0.6357 0.9779 0.3067 0.079 Uiso 1 1 calc R
H18B H 0.6790 1.0895 0.2500 0.079 Uiso 1 1 calc R
H18C H 0.7043 0.8501 0.2692 0.079 Uiso 1 1 calc R
C19 C 0.5716(7) 0.491(2) 0.2047(9) 0.045(4) Uani 1 1 d .
H19A H 0.5913 0.4349 0.2432 0.067 Uiso 1 1 calc R
H19B H 0.6100 0.4492 0.1726 0.067 Uiso 1 1 calc R
H19C H 0.5167 0.4324 0.1960 0.067 Uiso 1 1 calc R
C20 C 0.3077(10) 1.0399(19) 0.4405(12) 0.064(6) Uani 1 1 d .
H20A H 0.3094 1.1052 0.4003 0.096 Uiso 1 1 calc R
H20B H 0.3520 1.1006 0.4653 0.096 Uiso 1 1 calc R
H20C H 0.2542 1.0697 0.4592 0.096 Uiso 1 1 calc R
C21 C 0.2347(9) 0.562(3) 0.3740(7) 0.048(4) Uani 1 1 d .
H21A H 0.2193 0.6662 0.3428 0.072 Uiso 1 1 calc R
H21B H 0.1855 0.5219 0.3972 0.072 Uiso 1 1 calc R
H21C H 0.2581 0.4334 0.3550 0.072 Uiso 1 1 calc R
C22 C 0.3135(10) 0.570(3) 0.5223(7) 0.051(4) Uani 1 1 d .
H22A H 0.3461 0.6564 0.5504 0.076 Uiso 1 1 calc R
H22B H 0.3342 0.4214 0.5223 0.076 Uiso 1 1 calc R
H22C H 0.2554 0.5705 0.5346 0.076 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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
C19 Sn1 C17 109.8(7)
C19 Sn1 C18 110.9(7)
C17 Sn1 C18 110.4(6)
C19 Sn1 C4 109.4(5)
C17 Sn1 C4 110.2(5)
C18 Sn1 C4 106.1(6)
C20 Sn2 C21 111.6(8)
C20 Sn2 C1 111.5(6)
C21 Sn2 C1 106.8(6)
C20 Sn2 C22 107.2(9)
C21 Sn2 C22 110.5(6)
C1 Sn2 C22 109.3(6)
C2 C1 C5 118.8(13)
C2 C1 Sn2 122.5(10)
C5 C1 Sn2 118.7(10)
C1 C2 C3 125.2(12)
C4 C3 C2 128.0(12)
C3 C4 C11 120.8(12)
C3 C4 Sn1 120.4(10)
C11 C4 Sn1 118.8(9)
C6 C5 C10 114.9(13)
C6 C5 C1 124.3(15)
C10 C5 C1 120.6(13)
C7 C6 C5 128.9(16)
C6 C7 C8 116.0(14)
C7 C8 C9 119.5(13)
C10 C9 C8 120.6(16)
C9 C10 C5 120.0(15)
C12 C11 C16 119.2(12)
C12 C11 C4 122.4(13)
C16 C11 C4 118.4(13)
C13 C12 C11 121.5(15)
C12 C13 C14 118.6(15)
C15 C14 C13 122.3(14)
C14 C15 C16 118.0(13)
C11 C16 C15 120.3(13)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
Sn1 C19 2.090(14)
Sn1 C17 2.115(19)
Sn1 C18 2.135(16)
Sn1 C4 2.189(13)
Sn2 C20 2.117(12)
Sn2 C21 2.140(15)
Sn2 C1 2.148(14)
Sn2 C22 2.160(15)
C1 C2 1.37(2)
C1 C5 1.481(19)
C2 C3 1.445(18)
C3 C4 1.343(19)
C4 C11 1.501(18)
C5 C6 1.354(18)
C5 C10 1.40(2)
C6 C7 1.342(19)
C7 C8 1.38(2)
C8 C9 1.41(2)
C9 C10 1.38(2)
C11 C12 1.38(2)
C11 C16 1.385(18)
C12 C13 1.38(2)
C13 C14 1.38(2)
C14 C15 1.37(2)
C15 C16 1.416(19)
