#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/54/2005430.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2005430
loop_
_publ_author_name
'Hall, V. J.'
'Tiekink, E. R. T.'
_publ_section_title
;
 Benzyltrichloro(1,10-phenanthroline-N,N')tin(IV) Benzene
 Solvate (1/1)
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2141
_journal_page_last               2143
_journal_paper_doi               10.1107/S0108270195009334
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C25 H21 Cl3 N2 Sn1'
_chemical_formula_sum            'C25 H21 Cl3 N2 Sn'
_chemical_formula_weight         574.50
_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'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 110.40(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.941(3)
_cell_length_b                   17.658(5)
_cell_length_c                   13.516(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      24.5
_cell_measurement_theta_min      23.0
_cell_volume                     2447.5(11)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1992)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Rigaku AFC-6R'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.066
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            6103
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        -0.17
_diffrn_standards_interval_count 400
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.386
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.959
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details   'DIFABS (Walker & Stuart, 1983)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.559
_exptl_crystal_description       block
_exptl_crystal_F_000             1144.00
_exptl_crystal_size_max          0.47
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.59
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.556
_refine_ls_goodness_of_fit_obs   1.753
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3817
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0849
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.0546
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      'sigma; w = 1/\s^2^(F)'
_refine_ls_wR_factor_all         0.0371
_refine_ls_wR_factor_obs         0.034
_reflns_number_observed          3817
_reflns_number_total             5811
_reflns_observed_criterion       I>=2.0\s(I)
_cod_data_source_file            ta1046.cif
_cod_data_source_block           bzsnphen
_cod_original_cell_volume        2447.0(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_original_formula_sum        'C25 H21 Cl3 N2 Sn1'
_cod_database_code               2005430
loop_
_symmetry_equiv_pos_as_xyz
+x,+y,+z
-x,1/2+y,1/2-z
-x,-y,-z
+x,1/2-y,1/2+z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
Sn -0.25868(3) 0.05760(2) 0.72527(2) 0.04320(8) Uij
Cl(1) -0.2085(1) 0.01174(9) 0.90446(9) 0.0736(4) Uij
Cl(2) -0.4950(1) 0.06600(9) 0.6668(1) 0.0847(5) Uij
Cl(3) -0.2797(1) -0.07049(7) 0.6621(1) 0.0611(4) Uij
N(1) -0.2519(3) 0.0853(2) 0.5624(3) 0.045(1) Uij
N(2) -0.0465(3) 0.0472(2) 0.7357(3) 0.044(1) Uij
C(1) -0.2254(5) 0.1751(3) 0.7758(4) 0.074(2) Uij
C(2) -0.1529(5) 0.2227(3) 0.7264(3) 0.053(1) Uij
C(3) -0.2159(5) 0.2644(3) 0.6373(4) 0.067(2) Uij
C(4) -0.1494(8) 0.3094(4) 0.5919(5) 0.094(2) Uij
C(5) -0.0215(9) 0.3137(4) 0.6302(7) 0.116(3) Uij
C(6) 0.0480(6) 0.2745(4) 0.7186(7) 0.112(3) Uij
C(7) -0.0178(6) 0.2293(3) 0.7685(4) 0.082(2) Uij
C(8) -0.3548(4) 0.1011(3) 0.4769(4) 0.059(2) Uij
C(9) -0.3401(6) 0.1220(3) 0.3821(4) 0.074(2) Uij
C(10) -0.2186(6) 0.1258(3) 0.3756(4) 0.069(2) Uij
C(11) -0.1087(5) 0.1089(2) 0.4640(3) 0.053(1) Uij
C(12) -0.1308(4) 0.0886(2) 0.5561(3) 0.042(1) Uij
C(13) 0.0215(6) 0.1101(3) 0.4635(4) 0.066(2) Uij
C(14) 0.1230(5) 0.0922(3) 0.5495(4) 0.066(2) Uij
C(15) -0.0217(4) 0.0689(2) 0.6482(3) 0.042(1) Uij
C(16) 0.1055(4) 0.0710(2) 0.6456(4) 0.051(1) Uij
C(17) 0.2068(4) 0.0511(3) 0.7383(4) 0.071(2) Uij
C(18) 0.1814(4) 0.0301(3) 0.8251(4) 0.074(2) Uij
C(19) 0.0534(4) 0.0289(3) 0.8218(3) 0.059(1) Uij
C(100) -0.544(1) 0.1173(7) 0.0665(8) 0.133(4) Uij
C(101) -0.4995(8) 0.1172(6) -0.018(1) 0.134(4) Uij
C(102) -0.531(1) 0.179(1) -0.0815(8) 0.151(5) Uij
C(103) -0.605(2) 0.239(1) -0.051(2) 0.267(9) Uij
C(104) -0.646(3) 0.225(1) 0.031(3) 0.45(2) Uij
C(105) -0.615(1) 0.175(1) 0.077(1) 0.210(7) Uij
H(1a) -0.3083 0.1980 0.7622 0.0892 Uij
H(1b) -0.1786 0.1751 0.8497 0.0892 Uij
H(3a) -0.3082 0.2617 0.6066 0.0803 Uij
H(4a) -0.1964 0.3383 0.5313 0.1130 Uij
H(5a) 0.0228 0.3446 0.5959 0.1387 Uij
H(6a) 0.1405 0.2778 0.7461 0.1351 Uij
H(7a) 0.0297 0.2028 0.8314 0.0989 Uij
H(8a) -0.4398 0.0979 0.4804 0.0707 Uij
H(9a) -0.4146 0.1337 0.3222 0.0897 Uij
H(10a) -0.2086 0.1399 0.3110 0.0834 Uij
H(13a) 0.0362 0.1238 0.4007 0.0791 Uij
H(14a) 0.2086 0.0937 0.5467 0.0798 Uij
H(17a) 0.2944 0.0526 0.7403 0.0854 Uij
H(18a) 0.2505 0.0161 0.8878 0.0891 Uij
H(19a) 0.0364 0.0145 0.8835 0.0703 Uij
H(100a) -0.5240 0.0764 0.1154 0.1593 Uij
H(101a) -0.4498 0.0766 -0.0312 0.1607 Uij
H(102a) -0.5080 0.1834 -0.1426 0.1804 Uij
H(103a) -0.6225 0.2865 -0.0873 0.3202 Uij
H(104a) -0.7019 0.2597 0.0486 0.5316 Uij
H(105a) -0.6433 0.1708 0.1355 0.2493 Uij
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C 0.003 0.002 'International Tables'
H 0.000 0.000 'International Tables'
Sn -0.654 1.425 'International Tables'
Cl 0.148 0.159 'International Tables'
N 0.006 0.003 'International Tables'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
0 2 2
0 2 3
0 4 1
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Cl(1) Sn Cl(2) 100.91(5) yes
Cl(1) Sn Cl(3) 90.04(5) yes
Cl(1) Sn N(1) 164.14(9) yes
Cl(1) Sn N(2) 92.29(9) yes
Cl(1) Sn C(1) 92.90(10) yes
Cl(2) Sn Cl(3) 89.00(5) yes
Cl(2) Sn N(1) 93.56(9) yes
Cl(2) Sn N(2) 165.57(9) yes
Cl(2) Sn C(1) 95.0(2) yes
Cl(3) Sn N(1) 83.71(9) yes
Cl(3) Sn N(2) 85.16(9) yes
Cl(3) Sn C(1) 174.60(10) yes
N(1) Sn N(2) 72.70(10) yes
N(1) Sn C(1) 92.3(2) yes
N(2) Sn C(1) 90.1(2) yes
Sn N(1) C(8) 125.5(3) yes
Sn N(1) C(12) 115.5(3) yes
C(8) N(1) C(12) 118.9(4) yes
Sn N(2) C(15) 115.5(3) yes
Sn N(2) C(19) 125.6(3) yes
C(15) N(2) C(19) 118.5(4) yes
Sn C(1) C(2) 117.4(3) yes
C(1) C(2) C(3) 121.3(5) no
C(1) C(2) C(7) 121.9(5) no
C(3) C(2) C(7) 116.7(5) no
C(2) C(3) C(4) 121.6(5) no
C(3) C(4) C(5) 121.3(7) no
C(4) C(5) C(6) 120.6(7) no
C(5) C(6) C(7) 119.4(6) no
C(2) C(7) C(6) 120.3(6) no
N(1) C(8) C(9) 121.3(5) no
C(8) C(9) C(10) 120.0(5) no
C(9) C(10) C(11) 120.0(4) no
C(10) C(11) C(12) 116.9(5) no
C(10) C(11) C(13) 123.7(4) no
C(12) C(11) C(13) 119.4(4) no
N(1) C(12) C(11) 122.9(4) no
N(1) C(12) C(15) 118.0(3) no
C(11) C(12) C(15) 119.0(4) no
C(11) C(13) C(14) 121.5(4) no
C(13) C(14) C(16) 121.3(4) no
N(2) C(15) C(12) 117.8(4) no
N(2) C(15) C(16) 122.0(4) no
C(12) C(15) C(16) 120.2(4) no
C(14) C(16) C(15) 118.5(4) no
C(14) C(16) C(17) 124.5(4) no
C(15) C(16) C(17) 117.0(4) no
C(16) C(17) C(18) 120.7(4) no
C(17) C(18) C(19) 119.2(5) no
N(2) C(19) C(18) 122.6(4) no
C(101) C(100) C(105) 118.0(10) no
C(100) C(101) C(102) 115.5(10) no
C(101) C(102) C(103) 116.0(10) no
C(102) C(103) C(104) 117.0(10) no
C(103) C(104) C(105) 119(4) no
C(100) C(105) C(104) 131(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Sn Cl(1) 2.4280(10) yes
Sn Cl(2) 2.4300(10) yes
Sn Cl(3) 2.4000(10) yes
Sn N(1) 2.281(3) yes
Sn N(2) 2.283(3) yes
Sn C(1) 2.175(5) yes
N(1) C(8) 1.332(5) yes
N(1) C(12) 1.358(5) yes
N(2) C(15) 1.357(5) yes
N(2) C(19) 1.329(5) yes
C(1) C(2) 1.466(6) yes
C(2) C(3) 1.375(6) no
C(2) C(7) 1.391(7) no
C(3) C(4) 1.360(7) no
C(4) C(5) 1.314(9) no
C(5) C(6) 1.361(10) no
C(6) C(7) 1.396(9) no
C(8) C(9) 1.394(6) no
C(9) C(10) 1.365(7) no
C(10) C(11) 1.401(7) no
C(11) C(12) 1.396(5) no
C(11) C(13) 1.426(7) no
C(12) C(15) 1.436(5) no
C(13) C(14) 1.335(7) no
C(14) C(16) 1.428(6) no
C(15) C(16) 1.405(5) no
C(16) C(17) 1.398(6) no
C(17) C(18) 1.349(7) no
C(18) C(19) 1.385(6) no
C(100) C(101) 1.400(10) no
C(100) C(105) 1.320(10) no
C(101) C(102) 1.350(10) no
C(102) C(103) 1.48(3) no
C(103) C(104) 1.37(6) no
C(104) C(105) 1.06(3) no
