#------------------------------------------------------------------------------
#$Date: 2016-03-21 13:16:33 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178696 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/07/4080723.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_4080723
loop_
_publ_author_name
'Yang, Yi-Fan'
'Ganguly, Rakesh'
'Li, Yongxin'
'So, Cheuk-Wai'
_publ_section_title
;
 Reactivity of a Tin(II) 1,3-Benzodi(thiophosphinoyl)methanediide Complex
 toward Gallium, Germanium, and Zinc Compounds
;
_journal_issue                   9
_journal_name_full               Organometallics
_journal_page_first              2643
_journal_paper_doi               10.1021/om400141j
_journal_volume                  32
_journal_year                    2013
_chemical_formula_moiety         'C38 H28 Cl8 Ge2 P4 S4 Sn2, 2(C H2 Cl2)'
_chemical_formula_sum            'C40 H32 Cl12 Ge2 P4 S4 Sn2'
_chemical_formula_weight         1572.74
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 102.677(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.3713(6)
_cell_length_b                   14.2239(10)
_cell_length_c                   21.3991(14)
_cell_measurement_reflns_used    4893
_cell_measurement_temperature    103(2)
_cell_measurement_theta_max      30.78
_cell_measurement_theta_min      2.23
_cell_volume                     2782.9(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      103(2)
_diffrn_measured_fraction_theta_full 0.978
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω 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  0.0000
_diffrn_reflns_av_sigmaI/netI    0.0486
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            8263
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         31.06
_diffrn_reflns_theta_min         1.73
_exptl_absorpt_coefficient_mu    2.829
_exptl_absorpt_correction_T_max  0.6015
_exptl_absorpt_correction_T_min  0.3974
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   twinabs
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.877
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1528
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.20
_refine_diff_density_max         2.095
_refine_diff_density_min         -2.509
_refine_diff_density_rms         0.297
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.140
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     290
_refine_ls_number_reflns         8395
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.140
_refine_ls_R_factor_all          0.0620
_refine_ls_R_factor_gt           0.0545
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0727P)²+29.5480P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.1688
_reflns_number_gt                7595
_reflns_number_total             8395
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            om400141j_si_001.cif
_cod_data_source_block           scw514_0t
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.3.1 from 2005-06-27.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      P2(1)/c
_cod_database_code               4080723
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Ge1 Ge 0.30905(9) 0.21576(6) 0.08727(4) 0.01385(16) Uani 1 1 d .
Sn1 Sn 0.23864(6) 0.48740(4) 0.01093(2) 0.01338(11) Uani 1 1 d .
C1 C 0.4458(9) 0.3126(6) 0.1072(3) 0.0158(14) Uani 1 1 d .
C2 C 0.4225(9) 0.3561(5) 0.2391(3) 0.0142(14) Uani 1 1 d .
C3 C 0.4822(10) 0.2678(6) 0.2594(3) 0.0174(15) Uani 1 1 d .
H3 H 0.5248 0.2303 0.2316 0.021 Uiso 1 1 calc R
C4 C 0.4785(10) 0.2359(6) 0.3200(4) 0.0199(16) Uani 1 1 d .
H4 H 0.5163 0.1755 0.3335 0.024 Uiso 1 1 calc R
C5 C 0.4200(10) 0.2914(6) 0.3609(4) 0.0222(16) Uani 1 1 d .
H5 H 0.4185 0.2696 0.4027 0.027 Uiso 1 1 calc R
C6 C 0.3635(11) 0.3788(7) 0.3409(4) 0.029(2) Uani 1 1 d .
H6 H 0.3247 0.4168 0.3697 0.034 Uiso 1 1 calc R
C7 C 0.3620(11) 0.4124(6) 0.2804(4) 0.0252(19) Uani 1 1 d .
H7 H 0.3211 0.4722 0.2670 0.030 Uiso 1 1 calc R
C8 C 0.6197(9) 0.4474(5) 0.1715(3) 0.0165(14) Uani 1 1 d .
C9 C 0.6807(10) 0.5164(6) 0.2159(3) 0.0197(15) Uani 1 1 d .
H9 H 0.6241 0.5436 0.2430 0.024 Uiso 1 1 calc R
C10 C 0.8232(10) 0.5450(6) 0.2202(4) 0.0235(17) Uani 1 1 d .
H10 H 0.8645 0.5929 0.2495 0.028 Uiso 1 1 calc R
C11 C 0.9041(9) 0.5040(6) 0.1822(4) 0.0202(16) Uani 1 1 d .
H11 H 1.0029 0.5229 0.1862 0.024 Uiso 1 1 calc R
C12 C 0.8466(8) 0.4350(5) 0.1377(3) 0.0146(13) Uani 1 1 d .
H12 H 0.9049 0.4075 0.1114 0.017 Uiso 1 1 calc R
C13 C 0.7042(9) 0.4074(5) 0.1323(3) 0.0140(13) Uani 1 1 d .
C14 C 0.7012(9) 0.2167(6) 0.0811(4) 0.0171(14) Uani 1 1 d .
C15 C 0.7590(10) 0.1783(6) 0.1426(4) 0.0222(17) Uani 1 1 d .
H15 H 0.7436 0.2096 0.1798 0.027 Uiso 1 1 calc R
C16 C 0.8372(10) 0.0959(7) 0.1484(5) 0.0261(19) Uani 1 1 d .
H16 H 0.8762 0.0708 0.1897 0.031 Uiso 1 1 calc R
C17 C 0.8596(11) 0.0496(7) 0.0957(6) 0.032(2) Uani 1 1 d .
H17 H 0.9125 -0.0079 0.1002 0.038 Uiso 1 1 calc R
C18 C 0.8048(12) 0.0868(7) 0.0355(5) 0.032(2) Uani 1 1 d .
H18 H 0.8212 0.0544 -0.0012 0.038 Uiso 1 1 calc R
C19 C 0.7257(11) 0.1710(6) 0.0274(4) 0.0257(18) Uani 1 1 d .
H19 H 0.6896 0.1963 -0.0142 0.031 Uiso 1 1 calc R
C20 C 0.8811(15) 0.2695(9) 0.3549(7) 0.049(3) Uani 1 1 d .
H20A H 0.9454 0.2512 0.3962 0.059 Uiso 1 1 calc R
H20B H 0.8017 0.2224 0.3440 0.059 Uiso 1 1 calc R
Cl1 Cl 0.2217(2) 0.19469(15) -0.01282(9) 0.0241(4) Uani 1 1 d .
Cl2 Cl 0.1305(2) 0.23780(16) 0.13115(10) 0.0225(4) Uani 1 1 d .
Cl3 Cl 0.3958(3) 0.08018(14) 0.11938(11) 0.0265(4) Uani 1 1 d .
Cl4 Cl 0.0568(2) 0.61759(13) 0.01183(9) 0.0164(3) Uani 1 1 d .
Cl5 Cl 0.9821(7) 0.2711(4) 0.2951(3) 0.0904(16) Uani 1 1 d .
Cl6 Cl 0.8054(3) 0.3812(2) 0.36229(15) 0.0429(6) Uani 1 1 d .
P1 P 0.4363(2) 0.40016(14) 0.16202(8) 0.0115(3) Uani 1 1 d .
P2 P 0.5992(2) 0.32437(13) 0.07508(8) 0.0115(3) Uani 1 1 d .
S1 S 0.2839(2) 0.50316(13) 0.13614(8) 0.0157(3) Uani 1 1 d .
S2 S 0.5583(2) 0.37404(13) -0.01509(8) 0.0132(3) Uani 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ge Ge 0.1547 1.8001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 '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
_geom_angle_site_symmetry_3
C1 Ge1 Cl2 111.1(2) .
C1 Ge1 Cl1 115.1(2) .
Cl2 Ge1 Cl1 107.42(9) .
C1 Ge1 Cl3 113.4(3) .
Cl2 Ge1 Cl3 105.79(10) .
Cl1 Ge1 Cl3 103.25(9) .
Cl4 Sn1 S1 83.55(6) .
Cl4 Sn1 S2 86.38(6) 3_665
S1 Sn1 S2 87.12(6) 3_665
P1 C1 P2 111.8(4) .
P1 C1 Ge1 123.5(4) .
P2 C1 Ge1 124.7(4) .
C7 C2 C3 120.3(7) .
C7 C2 P1 120.0(6) .
C3 C2 P1 119.5(5) .
C4 C3 C2 119.6(7) .
C4 C3 H3 120.2 .
C2 C3 H3 120.2 .
C5 C4 C3 120.2(8) .
C5 C4 H4 119.9 .
C3 C4 H4 119.9 .
C4 C5 C6 119.9(7) .
C4 C5 H5 120.1 .
C6 C5 H5 120.1 .
C7 C6 C5 121.8(8) .
C7 C6 H6 119.1 .
C5 C6 H6 119.1 .
C6 C7 C2 118.2(8) .
C6 C7 H7 120.9 .
C2 C7 H7 120.9 .
C13 C8 C9 119.6(8) .
C13 C8 P1 115.4(6) .
C9 C8 P1 124.9(6) .
C10 C9 C8 119.8(8) .
C10 C9 H9 120.1 .
C8 C9 H9 120.1 .
C11 C10 C9 119.5(8) .
C11 C10 H10 120.2 .
C9 C10 H10 120.2 .
C10 C11 C12 122.0(7) .
C10 C11 H11 119.0 .
C12 C11 H11 119.0 .
C13 C12 C11 118.9(7) .
C13 C12 H12 120.6 .
C11 C12 H12 120.6 .
C12 C13 C8 120.2(7) .
C12 C13 P2 127.8(6) .
C8 C13 P2 112.0(6) .
C19 C14 C15 119.4(8) .
C19 C14 P2 121.6(6) .
C15 C14 P2 119.0(6) .
C16 C15 C14 120.0(8) .
C16 C15 H15 120.0 .
C14 C15 H15 120.0 .
C17 C16 C15 121.0(8) .
C17 C16 H16 119.5 .
C15 C16 H16 119.5 .
C16 C17 C18 119.6(9) .
C16 C17 H17 120.2 .
C18 C17 H17 120.2 .
C17 C18 C19 121.4(9) .
C17 C18 H18 119.3 .
C19 C18 H18 119.3 .
C14 C19 C18 118.7(8) .
C14 C19 H19 120.6 .
C18 C19 H19 120.6 .
Cl5 C20 Cl6 110.3(6) .
Cl5 C20 H20A 109.6 .
Cl6 C20 H20A 109.6 .
Cl5 C20 H20B 109.6 .
Cl6 C20 H20B 109.6 .
H20A C20 H20B 108.1 .
C1 P1 C2 113.4(4) .
C1 P1 C8 98.9(4) .
C2 P1 C8 106.5(4) .
C1 P1 S1 118.1(3) .
C2 P1 S1 108.3(3) .
C8 P1 S1 110.8(3) .
C1 P2 C14 111.4(4) .
C1 P2 C13 99.7(4) .
C14 P2 C13 107.6(4) .
C1 P2 S2 114.5(3) .
C14 P2 S2 110.8(3) .
C13 P2 S2 112.2(3) .
P1 S1 Sn1 99.34(8) .
P2 S2 Sn1 103.76(9) 3_665
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Ge1 C1 1.866(8) .
Ge1 Cl2 2.114(2) .
Ge1 Cl1 2.140(2) .
Ge1 Cl3 2.146(2) .
Sn1 Cl4 2.5192(19) .
Sn1 S1 2.6289(17) .
Sn1 S2 2.7274(19) 3_665
C1 P1 1.727(8) .
C1 P2 1.731(8) .
C2 C7 1.402(11) .
C2 C3 1.404(11) .
C2 P1 1.795(7) .
C3 C4 1.382(10) .
C3 H3 0.9500 .
C4 C5 1.378(12) .
C4 H4 0.9500 .
C5 C6 1.382(12) .
C5 H5 0.9500 .
C6 C7 1.378(10) .
C6 H6 0.9500 .
C7 H7 0.9500 .
C8 C13 1.396(10) .
C8 C9 1.397(11) .
C8 P1 1.815(9) .
C9 C10 1.380(13) .
C9 H9 0.9500 .
C10 C11 1.359(12) .
C10 H10 0.9500 .
C11 C12 1.392(10) .
C11 H11 0.9500 .
C12 C13 1.371(11) .
C12 H12 0.9500 .
C13 P2 1.826(8) .
C14 C19 1.384(11) .
C14 C15 1.417(11) .
C14 P2 1.795(8) .
C15 C16 1.374(13) .
C15 H15 0.9500 .
C16 C17 1.361(15) .
C16 H16 0.9500 .
C17 C18 1.383(15) .
C17 H17 0.9500 .
C18 C19 1.399(13) .
C18 H18 0.9500 .
C19 H19 0.9500 .
C20 Cl5 1.751(15) .
C20 Cl6 1.760(14) .
C20 H20A 0.9900 .
C20 H20B 0.9900 .
P1 S1 2.036(3) .
P2 S2 2.011(2) .
S2 Sn1 2.7275(19) 3_665
