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#$Date: 2022-10-03 17:40:12 +0300 (Mon, 03 Oct 2022) $
#$Revision: 278324 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/10/18/2101826.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_2101826
loop_
_publ_author_name
'Li, Q.'
'Mak, T. C. W.'
_publ_section_title
;
 New Inclusion Compounds of Selenourea with Tetraethyl- and
 Tetra-n-propylammonium Halides
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              262
_journal_page_last               271
_journal_paper_doi               10.1107/S010876819601292X
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         '(C3 H7 )4 N 1+, I 1-, (N H2 )2 C Se'
_chemical_formula_sum            'C13 H32 I N3 Se'
_chemical_formula_weight         436.3
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_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                90.0
_cell_angle_beta                 94.160(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   8.9760(10)
_cell_length_b                   14.455(2)
_cell_length_c                   15.377(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    291
_cell_measurement_theta_max      14
_cell_measurement_theta_min      6
_cell_volume                     1989.9(5)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       ω
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.033
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            4118
_diffrn_reflns_theta_max         26
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.343
_exptl_absorpt_correction_T_max  0.848
_exptl_absorpt_correction_T_min  0.439
_exptl_absorpt_correction_type   '\y scans (Kopfmann & Huber, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.456
_exptl_crystal_description       plate
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.82
_refine_diff_density_min         -0.94
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.50
_refine_ls_hydrogen_treatment    'H atoms riding with C-H = 0.96, N-H 0.90 \%A'
_refine_ls_number_parameters     163
_refine_ls_number_reflns         1984
_refine_ls_R_factor_obs          0.062
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(Fₒ) + 0.0005|Fₒ|²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.066
_reflns_number_observed          1984
_reflns_number_total             3867
_reflns_observed_criterion       |F~o~|>4\s(|F~o~|)
_cod_data_source_file            hr0033.cif
_cod_data_source_block           4
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F~o~) +
0.0005|F~o~|^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 1/[\s^2^(F~o~) + 0.0005|F~o~|^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1989.9(4)
_cod_original_formula_sum        'C13 H32 I1 N3 Se1'
_cod_database_code               2101826
loop_
_space_group_symop_id
_space_group_symop_operation_xyz
1 x,y,z
2 -x+1/2,y+1/2,-z+1/2
3 -x,-y,-z
4 x+1/2,-y+1/2,z+1/2
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Se(1) .24540(10) -.05350(10) .50020(10) .0640(10)
C(1) .2504(2) .0719(2) .4781(2) .0460(10)
N(1) .3746(2) .1130(2) .4589(2) .0580(10)
N(2) .1283(2) .1225(2) .4800(2) .0640(10)
I(1) .28390(10) .35330(10) .45240(10) .0770(10)
N(3) .2092(2) .1705(2) .1603(2) .0410(10)
C(2) .1098(2) .2520(2) .1581(2) .1530(10)
C(3) .0374(2) .2966(2) .2128(2) .1220(10)
C(4) -.0360(2) .3821(2) .2013(2) .0960(10)
C(5) .1396(2) .0971(2) .2079(2) .1320(10)
C(6) .0203(2) .0569(2) .2137(2) .2010(10)
C(7) -.0375(2) -.0131(2) .2633(2) .0960(10)
C(8) .2289(2) .1389(2) .0713(2) .1280(10)
C(9) .3010(2) .1661(2) .0095(2) .1530(10)
C(10) .3070(2) .1337(2) -.0773(2) .1110(10)
C(11) .3576(2) .1940(2) .2010(2) .1630(10)
C(12) .4854(2) .1649(2) .2078(2) .1750(10)
C(13) .6207(2) .1895(2) .2479(2) .1470(10)
H(1A) .4592 .0798 .4572 .080
H(1B) .3755 .1742 .4481 .080
H(2A) .0417 .0963 .4929 .080
H(2B) .1320 .1836 .4689 .080
H(2C) .0278 .2313 .1194 .080
H(2D) .1605 .2986 .1268 .080
H(3A) .1155 .3076 .2576 .080
H(3B) -.0317 .2546 .2367 .080
H(4A) -.0727 .4040 .2547 .080
H(4B) .0314 .4269 .1800 .080
H(4C) -.1184 .3730 .1588 .080
H(5A) .1429 .1219 .2659 .080
H(5B) .2098 .0469 .2098 .080
H(6A) .0161 .0283 .1572 .080
H(6B) -.0521 .1059 .2107 .080
H(7A) -.1360 -.0343 .2446 .080
H(7B) .0305 -.0644 .2658 .080
H(7C) -.0389 .0144 .3201 .080
H(8A) .1303 .1252 .0462 .080
H(8B) .2788 .0806 .0806 .080
H(9A) .4013 .1776 .0329 .080
H(9B) .2536 .2252 .0006 .080
H(10A) .3608 .1737 -.1138 .080
H(10B) .3580 .0755 -.0707 .080
H(10C) .2079 .1238 -.1035 .080
H(11A) .3387 .2108 .2596 .080
H(11B) .3793 .2507 .1720 .080
H(12A) .5063 .1486 .1494 .080
H(12B) .4651 .1080 .2368 .080
H(13A) .6970 .1434 .2445 .080
H(13B) .6496 .2447 .2187 .080
H(13C) .6076 .2033 .3079 .080
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
Se(1) C(1) N(1) 121.2(2) yes
N(1) C(1) N(2) 118.3(3) yes
Se(1) C(1) N(2) 120.6(2) yes
C(2) N(3) C(8) 109.9(2) no
C(2) N(3) C(11) 110.7(2) no
C(8) N(3) C(11) 107.6(2) no
C(2) C(3) C(4) 128.2(3) no
C(5) C(6) C(7) 138.3(2) no
C(8) C(9) C(10) 131.9(2) no
C(11) C(12) C(13) 138.4(3) no
C(2) N(3) C(5) 108.3(2) no
C(5) N(3) C(8) 109.1(2) no
C(5) N(3) C(11) 111.3(2) no
N(3) C(2) C(3) 136.3(3) no
N(3) C(5) C(6) 142.2(2) no
N(3) C(8) C(9) 135.6(3) no
N(3) C(11) C(12) 140.8(3) no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Se(1) C(1) 1.846(3) yes
C(1) N(2) 1.320(3) yes
C(1) N(1) 1.316(3) yes
N(3) C(5) 1.456(4) no
N(3) C(11) 1.470(3) no
C(3) C(4) 1.406(4) no
C(6) C(7) 1.390(4) no
C(9) C(10) 1.419(4) no
C(12) C(13) 1.368(3) no
N(3) C(2) 1.476(3) no
N(3) C(8) 1.467(4) no
C(2) C(3) 1.275(4) no
C(5) C(6) 1.226(3) no
C(8) C(9) 1.250(4) no
C(11) C(12) 1.219(3) no
