#------------------------------------------------------------------------------
#$Date: 2016-03-26 02:31:45 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180143 $
#$URL: svn://www.crystallography.net/cod/cif/7/10/40/7104017.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_7104017
loop_
_publ_author_name
J.Hoeflemeyer
F.Gabbai
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_paper_doi               10.1039/b212127a
_journal_year                    2003
_chemical_formula_sum            'C45 H35 Cl2 Ga I P Sn'
_chemical_formula_weight         992.91
_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                 93.6600(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.2589(7)
_cell_length_b                   29.596(2)
_cell_length_c                   12.9930(9)
_cell_measurement_temperature    110(2)
_cell_volume                     3936.9(5)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0247
_diffrn_reflns_av_sigmaI/netI    0.0195
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       35
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25839
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.38
_exptl_absorpt_coefficient_mu    2.311
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.62
_exptl_absorpt_correction_type   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.675
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1952
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.19
_refine_diff_density_max         0.770
_refine_diff_density_min         -1.549
_refine_diff_density_rms         0.102
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.138
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         6907
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.138
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0454
_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)+(0.0468P)²+17.3551P] where P==(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1140
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                6552
_reflns_number_total             6907
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b212127a.txt
_cod_data_source_block           5
_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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      P2(1)/n
_cod_database_code               7104017
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
_atom_site_disorder_assembly
_atom_site_disorder_group
Sn Sn 0.54767(3) 0.121235(11) 0.33513(3) 0.02913(11) Uani 1 1 d . . .
Ga Ga 0.23972(5) 0.160512(17) 0.32176(4) 0.02542(14) Uani 1 1 d . . .
I1 I 0.3777(3) 0.16415(9) 0.4999(2) 0.0405(8) Uiso 0.204(2) 1 d P A 1
I2 I 0.0349(4) 0.19788(14) 0.3586(3) 0.0463(12) Uiso 0.162(2) 1 d P A 2
I3 I 0.67973(7) 0.08221(3) 0.17945(5) 0.0327(2) Uiso 0.6346(18) 1 d P A 3
Cl1 Cl 0.3727(2) 0.16481(8) 0.4730(2) 0.0378(5) Uiso 0.796(2) 1 d P A 1
Cl2 Cl 0.0540(3) 0.19244(9) 0.3684(2) 0.0378(5) Uiso 0.838(2) 1 d P A 2
Cl3 Cl 0.6897(5) 0.08136(18) 0.2025(4) 0.0378(5) Uiso 0.3654(18) 1 d P A 3
P P 0.73327(13) 0.39396(4) 0.37744(9) 0.0260(3) Uani 1 1 d . . .
C1 C 0.4220(5) 0.06319(16) 0.3440(4) 0.0285(10) Uani 1 1 d . A .
C2 C 0.4964(5) 0.02550(17) 0.3695(4) 0.0349(12) Uani 1 1 d . . .
H2A H 0.5855 0.0290 0.3856 0.042 Uiso 1 1 calc R A .
C3 C 0.4413(6) -0.01846(18) 0.3719(4) 0.0363(12) Uani 1 1 d . A .
H3A H 0.4929 -0.0431 0.3925 0.044 Uiso 1 1 calc R . .
C4 C 0.3122(6) -0.02423(17) 0.3437(4) 0.0346(12) Uani 1 1 d . . .
H4A H 0.2767 -0.0532 0.3419 0.042 Uiso 1 1 calc R A .
C5 C 0.0982(6) 0.00646(18) 0.2861(4) 0.0342(12) Uani 1 1 d . . .
H5A H 0.0647 -0.0227 0.2823 0.041 Uiso 1 1 calc R A .
C6 C 0.0183(6) 0.04230(18) 0.2618(4) 0.0362(12) Uani 1 1 d . A .
H6A H -0.0688 0.0376 0.2403 0.043 Uiso 1 1 calc R . .
C7 C 0.0688(5) 0.08656(18) 0.2696(4) 0.0319(11) Uani 1 1 d . . .
H7A H 0.0128 0.1106 0.2539 0.038 Uiso 1 1 calc R A .
C8 C 0.1976(5) 0.09575(17) 0.2996(3) 0.0276(10) Uani 1 1 d . A .
C9 C 0.2845(5) 0.05831(16) 0.3200(3) 0.0262(10) Uani 1 1 d . . .
C10 C 0.2313(5) 0.01335(17) 0.3170(4) 0.0289(11) Uani 1 1 d . A .
C11 C 0.5543(5) 0.18655(16) 0.2616(4) 0.0283(10) Uani 1 1 d . A .
C12 C 0.6821(5) 0.20046(17) 0.2573(4) 0.0314(11) Uani 1 1 d . . .
H12A H 0.7483 0.1839 0.2920 0.038 Uiso 1 1 calc R A .
C13 C 0.7144(5) 0.23946(17) 0.2011(4) 0.0336(12) Uani 1 1 d . A .
H13A H 0.8008 0.2490 0.2011 0.040 Uiso 1 1 calc R . .
C14 C 0.6190(5) 0.26288(16) 0.1474(4) 0.0321(11) Uani 1 1 d . . .
H14A H 0.6409 0.2875 0.1076 0.039 Uiso 1 1 calc R A .
C15 C 0.3874(6) 0.27440(17) 0.0934(4) 0.0346(12) Uani 1 1 d . . .
H15A H 0.4101 0.2981 0.0511 0.041 Uiso 1 1 calc R A .
C16 C 0.2590(6) 0.26315(18) 0.0994(4) 0.0377(12) Uani 1 1 d . A .
H16A H 0.1949 0.2787 0.0598 0.045 Uiso 1 1 calc R . .
C17 C 0.2235(5) 0.22808(17) 0.1653(4) 0.0333(11) Uani 1 1 d . . .
H17A H 0.1354 0.2217 0.1704 0.040 Uiso 1 1 calc R A .
C18 C 0.3148(5) 0.20279(15) 0.2226(4) 0.0274(10) Uani 1 1 d . A .
C19 C 0.4496(5) 0.21224(15) 0.2127(4) 0.0263(10) Uani 1 1 d . . .
C20 C 0.4866(5) 0.25019(16) 0.1513(4) 0.0310(11) Uani 1 1 d . A .
C21 C 0.6971(6) 0.11819(18) 0.4576(5) 0.0414(14) Uani 1 1 d . A .
H21A H 0.7739 0.1044 0.4329 0.062 Uiso 1 1 calc R . .
H21B H 0.6668 0.1006 0.5133 0.062 Uiso 1 1 calc R . .
H21C H 0.7176 0.1482 0.4815 0.062 Uiso 1 1 calc R . .
C31 C 0.6194(5) 0.35675(17) 0.4342(4) 0.0278(10) Uani 1 1 d . . .
C32 C 0.5358(5) 0.37240(17) 0.5063(4) 0.0335(11) Uani 1 1 d . . .
H32A H 0.5439 0.4017 0.5317 0.040 Uiso 1 1 calc R . .
C33 C 0.4400(6) 0.34374(19) 0.5401(4) 0.0400(13) Uani 1 1 d . . .
H33A H 0.3840 0.3540 0.5885 0.048 Uiso 1 1 calc R . .
C34 C 0.4272(5) 0.30012(19) 0.5023(4) 0.0363(12) Uani 1 1 d . . .
H34A H 0.3609 0.2816 0.5236 0.044 Uiso 1 1 calc R . .
C35 C 0.5131(6) 0.28414(18) 0.4329(4) 0.0356(12) Uani 1 1 d . . .
H35A H 0.5057 0.2546 0.4087 0.043 Uiso 1 1 calc R . .
C36 C 0.6107(5) 0.31220(17) 0.3991(4) 0.0331(11) Uani 1 1 d . . .
H36A H 0.6696 0.3013 0.3535 0.040 Uiso 1 1 calc R . .
C41 C 0.7589(5) 0.44375(17) 0.4550(4) 0.0293(11) Uani 1 1 d . . .
C42 C 0.6672(6) 0.47812(18) 0.4473(4) 0.0401(13) Uani 1 1 d . . .
H42A H 0.5934 0.4750 0.4024 0.048 Uiso 1 1 calc R . .
C43 C 0.6843(7) 0.5172(2) 0.5062(5) 0.0472(15) Uani 1 1 d . . .
H43A H 0.6236 0.5405 0.4994 0.057 Uiso 1 1 calc R . .
C44 C 0.7915(7) 0.52112(19) 0.5743(4) 0.0440(14) Uani 1 1 d . . .
H44A H 0.8030 0.5472 0.6138 0.053 Uiso 1 1 calc R . .
C45 C 0.8824(6) 0.4868(2) 0.5847(4) 0.0430(14) Uani 1 1 d . . .
H45A H 0.9540 0.4897 0.6319 0.052 Uiso 1 1 calc R . .
C46 C 0.8673(6) 0.44815(19) 0.5251(4) 0.0373(12) Uani 1 1 d . . .
H46A H 0.9291 0.4252 0.5317 0.045 Uiso 1 1 calc R . .
C51 C 0.6688(5) 0.41131(16) 0.2510(4) 0.0266(10) Uani 1 1 d . . .
C52 C 0.7231(5) 0.44936(18) 0.2049(4) 0.0322(11) Uani 1 1 d . . .
H52A H 0.7852 0.4669 0.2416 0.039 Uiso 1 1 calc R . .
C53 C 0.6831(5) 0.46043(19) 0.1045(4) 0.0360(12) Uani 1 1 d . . .
H53A H 0.7187 0.4856 0.0738 0.043 Uiso 1 1 calc R . .
C54 C 0.5905(5) 0.43452(18) 0.0490(4) 0.0348(12) Uani 1 1 d . . .
H54A H 0.5647 0.4422 -0.0186 0.042 Uiso 1 1 calc R . .
C55 C 0.5367(5) 0.39722(18) 0.0943(4) 0.0353(12) Uani 1 1 d . . .
H55A H 0.4744 0.3799 0.0570 0.042 Uiso 1 1 calc R . .
C56 C 0.5754(5) 0.38539(17) 0.1955(4) 0.0314(11) Uani 1 1 d . . .
H56A H 0.5391 0.3603 0.2258 0.038 Uiso 1 1 calc R . .
C61 C 0.8835(5) 0.36426(17) 0.3632(4) 0.0305(11) Uani 1 1 d . . .
C62 C 0.9425(5) 0.34055(19) 0.4471(4) 0.0362(12) Uani 1 1 d . . .
H62A H 0.9026 0.3394 0.5093 0.043 Uiso 1 1 calc R . .
C63 C 1.0609(6) 0.3187(2) 0.4371(5) 0.0441(14) Uani 1 1 d . . .
H63A H 1.1011 0.3035 0.4932 0.053 Uiso 1 1 calc R . .
C64 C 1.1194(6) 0.3195(2) 0.3439(5) 0.0476(15) Uani 1 1 d . . .
H64A H 1.1985 0.3048 0.3373 0.057 Uiso 1 1 calc R . .
C65 C 1.0595(7) 0.3422(2) 0.2610(5) 0.0568(19) Uani 1 1 d . . .
H65A H 1.0983 0.3424 0.1982 0.068 Uiso 1 1 calc R . .
C66 C 0.9428(6) 0.3646(2) 0.2701(4) 0.0452(15) Uani 1 1 d . . .
H66A H 0.9038 0.3800 0.2138 0.054 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'
P P 0.1023 0.0942 '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'
Ga Ga 0.2307 1.6083 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C21 Sn C1 109.2(2) . . ?
C21 Sn C11 109.0(2) . . ?
C1 Sn C11 140.64(19) . . ?
C21 Sn Cl3 93.9(2) . . ?
C1 Sn Cl3 92.05(18) . . ?
C11 Sn Cl3 94.48(18) . . ?
C21 Sn I3 99.53(18) . . ?
C1 Sn I3 91.65(13) . . ?
C11 Sn I3 91.13(13) . . ?
Cl3 Sn I3 5.82(13) . . ?
C21 Sn Cl1 90.10(19) . . ?
C1 Sn Cl1 85.76(14) . . ?
C11 Sn Cl1 85.05(14) . . ?
Cl3 Sn Cl1 175.87(13) . . ?
I3 Sn Cl1 170.34(6) . . ?
C21 Sn I1 84.95(19) . . ?
C1 Sn I1 85.73(14) . . ?
C11 Sn I1 88.50(14) . . ?
Cl3 Sn I1 177.02(13) . . ?
I3 Sn I1 175.36(5) . . ?
Cl1 Sn I1 5.47(7) . . ?
C8 Ga C18 127.23(19) . . ?
C8 Ga Cl2 105.38(16) . . ?
C18 Ga Cl2 106.31(16) . . ?
C8 Ga Cl1 106.66(15) . . ?
C18 Ga Cl1 106.45(16) . . ?
Cl2 Ga Cl1 102.22(9) . . ?
C8 Ga I2 106.45(18) . . ?
C18 Ga I2 102.42(17) . . ?
Cl2 Ga I2 4.63(14) . . ?
Cl1 Ga I2 105.98(11) . . ?
C8 Ga I1 105.48(15) . . ?
C18 Ga I1 109.57(16) . . ?
Cl2 Ga I1 99.41(9) . . ?
Cl1 Ga I1 3.60(10) . . ?
I2 Ga I1 103.28(11) . . ?
Ga I1 Sn 70.93(6) . . ?
Ga Cl1 Sn 78.91(8) . . ?
C61 P C41 111.4(2) . . ?
C61 P C31 109.1(2) . . ?
C41 P C31 110.4(2) . . ?
C61 P C51 108.2(2) . . ?
C41 P C51 108.0(2) . . ?
C31 P C51 109.7(2) . . ?
C2 C1 C9 119.5(4) . . ?
C2 C1 Sn 109.5(4) . . ?
C9 C1 Sn 130.7(4) . . ?
C1 C2 C3 122.1(5) . . ?
C4 C3 C2 119.4(5) . . ?
C3 C4 C10 120.7(5) . . ?
C6 C5 C10 120.6(5) . . ?
C5 C6 C7 119.5(5) . . ?
C8 C7 C6 123.0(5) . . ?
C7 C8 C9 118.1(5) . . ?
C7 C8 Ga 115.3(4) . . ?
C9 C8 Ga 126.3(4) . . ?
C1 C9 C8 123.6(4) . . ?
C1 C9 C10 117.8(4) . . ?
C8 C9 C10 118.6(5) . . ?
C5 C10 C4 119.7(5) . . ?
C5 C10 C9 119.9(5) . . ?
C4 C10 C9 120.3(5) . . ?
C12 C11 C19 120.8(5) . . ?
C12 C11 Sn 110.0(4) . . ?
C19 C11 Sn 128.9(4) . . ?
C11 C12 C13 121.3(5) . . ?
C14 C13 C12 119.8(5) . . ?
C13 C14 C20 120.6(5) . . ?
C16 C15 C20 120.5(5) . . ?
C15 C16 C17 120.1(5) . . ?
C18 C17 C16 122.4(5) . . ?
C17 C18 C19 118.3(4) . . ?
C17 C18 Ga 114.5(4) . . ?
C19 C18 Ga 126.9(4) . . ?
C18 C19 C11 124.1(4) . . ?
C18 C19 C20 119.6(5) . . ?
C11 C19 C20 116.3(5) . . ?
C14 C20 C15 120.3(5) . . ?
C14 C20 C19 121.0(5) . . ?
C15 C20 C19 118.7(5) . . ?
C32 C31 C36 120.4(5) . . ?
C32 C31 P 121.2(4) . . ?
C36 C31 P 118.3(4) . . ?
C31 C32 C33 119.2(5) . . ?
C34 C33 C32 120.7(5) . . ?
C33 C34 C35 120.0(5) . . ?
C34 C35 C36 120.2(5) . . ?
C35 C36 C31 119.4(5) . . ?
C42 C41 C46 119.1(5) . . ?
C42 C41 P 119.2(4) . . ?
C46 C41 P 121.6(4) . . ?
C41 C42 C43 120.6(6) . . ?
C44 C43 C42 119.5(6) . . ?
C43 C44 C45 120.7(5) . . ?
C44 C45 C46 120.2(6) . . ?
C45 C46 C41 119.8(5) . . ?
C56 C51 C52 119.9(5) . . ?
C56 C51 P 121.0(4) . . ?
C52 C51 P 118.9(4) . . ?
C53 C52 C51 119.4(5) . . ?
C52 C53 C54 120.8(5) . . ?
C55 C54 C53 119.9(5) . . ?
C54 C55 C56 120.3(5) . . ?
C51 C56 C55 119.7(5) . . ?
C66 C61 C62 119.3(5) . . ?
C66 C61 P 120.9(4) . . ?
C62 C61 P 119.8(4) . . ?
C63 C62 C61 119.9(5) . . ?
C64 C63 C62 120.2(5) . . ?
C65 C64 C63 119.7(5) . . ?
C66 C65 C64 120.8(6) . . ?
C65 C66 C61 120.1(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sn C21 2.140(5) . ?
Sn C1 2.155(5) . ?
Sn C11 2.159(5) . ?
Sn Cl3 2.609(5) . ?
Sn I3 2.7589(8) . ?
Sn Cl1 2.916(2) . ?
Sn I1 3.116(3) . ?
Ga C8 1.982(5) . ?
Ga C18 1.986(5) . ?
Ga Cl2 2.245(3) . ?
Ga Cl1 2.323(3) . ?
Ga I2 2.448(4) . ?
Ga I1 2.637(3) . ?
P C61 1.794(5) . ?
P C41 1.795(5) . ?
P C31 1.798(5) . ?
P C51 1.806(5) . ?
C1 C2 1.380(7) . ?
C1 C9 1.433(7) . ?
C2 C3 1.420(7) . ?
C3 C4 1.362(8) . ?
C4 C10 1.417(7) . ?
C5 C6 1.365(8) . ?
C5 C10 1.414(7) . ?
C6 C7 1.410(7) . ?
C7 C8 1.380(7) . ?
C8 C9 1.436(7) . ?
C9 C10 1.438(7) . ?
C11 C12 1.378(7) . ?
C11 C19 1.432(7) . ?
C12 C13 1.416(7) . ?
C13 C14 1.356(8) . ?
C14 C20 1.413(8) . ?
C15 C16 1.366(8) . ?
C15 C20 1.421(8) . ?
C16 C17 1.408(7) . ?
C17 C18 1.379(7) . ?
C18 C19 1.425(7) . ?
C19 C20 1.443(7) . ?
C31 C32 1.389(7) . ?
C31 C36 1.396(7) . ?
C32 C33 1.390(8) . ?
C33 C34 1.384(8) . ?
C34 C35 1.385(8) . ?
C35 C36 1.394(7) . ?
C41 C42 1.385(8) . ?
C41 C46 1.398(8) . ?
C42 C43 1.392(8) . ?
C43 C44 1.372(9) . ?
C44 C45 1.379(9) . ?
C45 C46 1.385(8) . ?
C51 C56 1.392(7) . ?
C51 C52 1.407(7) . ?
C52 C53 1.381(7) . ?
C53 C54 1.387(8) . ?
C54 C55 1.383(8) . ?
C55 C56 1.395(7) . ?
C61 C66 1.389(8) . ?
C61 C62 1.401(7) . ?
C62 C63 1.390(8) . ?
C63 C64 1.385(8) . ?
C64 C65 1.381(9) . ?
C65 C66 1.380(8) . ?
