#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/41/2004166.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_2004166
loop_
_publ_author_name
'Casellato, U.'
'Graziani, R.'
'Martelli, M.'
'Plazzogna, G.'
_publ_section_title
;
 Bis(cytosinium) Tetrachlorodimethylstannate(IV)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2293
_journal_page_last               2295
_journal_paper_doi               10.1107/S0108270195005312
_journal_volume                  51
_journal_year                    1995
_chemical_formula_sum            'C10 H18 Cl4 N6 O2 Sn'
_chemical_formula_weight         514.8
_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_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 94.12(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   6.9670(10)
_cell_length_b                   10.346(2)
_cell_length_c                   12.877(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12
_cell_measurement_theta_min      6
_cell_volume                     925.8(3)
_diffrn_measurement_device       'Philips PW1100'
_diffrn_measurement_method       θ-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.069
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -2
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2095
_diffrn_reflns_theta_max         28
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.982
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.82
_exptl_absorpt_correction_type
'empirical via \y scans (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.84
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.3
_refine_diff_density_max         1.0
_refine_diff_density_min         0.6
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.024
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_number_parameters     121
_refine_ls_number_reflns         1913
_refine_ls_R_factor_obs          0.028
_refine_ls_shift/esd_max         0.1
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_obs         0.028
_reflns_number_observed          1913
_reflns_number_total             1981
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            na1172.cif
_cod_data_source_block           na1172a
_cod_original_cell_volume        926.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2004166
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2+x,1/2-y,1/2+z
-x,-y,-z
1/2-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
Sn(1) 0 .5 .5 .02905(9)
Cl(1) .09920(10) .30107(9) .62180(8) .0426(3)
Cl(2) .27790(10) .44628(9) .38024(8) .0391(3)
C(5) .5419(6) .9725(4) .3670(3) .0380(10)
C(4) .3979(5) .8776(3) .3725(3) .0350(10)
N(4) .4349(5) .7532(3) .3713(3) .0480(10)
N(3) .2142(4) .9172(3) .3819(2) .0359(9)
C(2) .1536(6) 1.0447(4) .3793(3) .0420(10)
O(2) -.0135(4) 1.0739(3) .3816(3) .0640(10)
N(1) .3001(5) 1.1321(3) .3729(3) .0460(10)
C(6) .4882(6) 1.0958(4) .3662(3) .0410(10)
C(7) .1891(5) .6170(4) .5943(3) .0390(10)
H(71) .179(5) .602(4) .677(3) ?
H(72) .185(5) .719(4) .577(3) ?
H(73) .322(5) .577(4) .571(3) ?
H(1) .267(7) 1.222(6) .374(4) ?
H(3) .113(8) .855(5) .389(4) ?
H(41) .351(8) .697(6) .366(4) ?
H(42) .537(8) .734(6) .365(4) ?
H(5) .681(8) .942(5) .368(4) ?
H(6) .576(8) 1.171(5) .360(4) ?
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(1) Cl(2) 90.64(4) yes
C(7) Sn(1) Cl(1) 88.80(10) yes
C(7) Sn(1) Cl(2) 90.20(10) yes
C(2) N(1) C(6) 122.8(3) yes
N(1) C(2) N(3) 113.8(3) yes
N(1) C(2) O(2) 124.1(4) yes
N(3) C(2) O(2) 122.3(4) yes
C(2) N(3) C(4) 125.0(3) yes
N(3) C(4) C(5) 118.3(3) yes
N(3) C(4) N(4) 119.0(3) yes
N(4) C(4) C(5) 122.8(4) yes
C(4) C(5) C(6) 117.9(4) yes
C(5) C(6) N(1) 122.1(4) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Sn(1) Cl(1) 2.6490(10) yes
Sn(1) C(7) 2.109(4) yes
N(1) C(6) 1.372(5) yes
C(2) O(2) 1.205(5) yes
C(4) C(5) 1.409(5) yes
C(5) C(6) 1.329(6) yes
Sn(1) Cl(2) 2.6200(10) yes
N(1) C(2) 1.371(5) yes
N(3) C(2) 1.384(5) yes
N(3) C(4) 1.358(5) yes
N(4) C(4) 1.313(6) yes
