#------------------------------------------------------------------------------
#$Date: 2016-01-09 12:39:08 +0200 (Sat, 09 Jan 2016) $
#$Revision: 173768 $
#$URL: svn://www.crystallography.net/cod/cif/7/22/31/7223155.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_7223155
loop_
_publ_author_name
'Alshahateet, Solhe F.'
'Bhadbhade, Mohan M.'
'Bishop, Roger'
'Craig, Donald C.'
'Scudder, Marcia L.'
_publ_section_title
;
 Halogen containing clusters N2Br2, N2Br4, S2Br4and S2Br6yield penannular
 inclusion compounds
;
_journal_issue                   47
_journal_name_full               CrystEngComm
_journal_page_first              9111
_journal_paper_doi               10.1039/C5CE01838B
_journal_volume                  17
_journal_year                    2015
_chemical_formula_moiety         'C22 H12 Br4 N2 S,0.5(C10 H20)'
_chemical_formula_sum            'C27 H22 Br4 N2 S'
_chemical_formula_weight         726.2
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source
'International Tables for X-ray Crystallography, Vol. IV'
_audit_creation_method           'RAELSPUB and manual entry'
_audit_update_record
;
2015-08-19 deposited with the CCDC.
2015-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                88.73(4)
_cell_angle_beta                 76.54(4)
_cell_angle_gamma                78.50(4)
_cell_formula_units_Z            2
_cell_length_a                   9.488(4)
_cell_length_b                   10.506(6)
_cell_length_c                   13.679(8)
_cell_measurement_reflns_used    10
_cell_measurement_temperature    294
_cell_measurement_theta_max      11
_cell_measurement_theta_min      10
_cell_volume                     1299.0(12)
_computing_cell_refinement       'CAD4 Version 5.0, 1989'
_computing_data_collection       'CAD4 Version 5.0, 1989'
_computing_data_reduction        'Local program'
_computing_molecular_graphics    'ORTEP-II, (Johnson, 1976)'
_computing_publication_material  'Local programs'
_computing_structure_refinement  'RAELS, (Rae, 1989)'
_computing_structure_solution    'SIR92 (Altomare et al, 1994)'
_diffrn_ambient_temperature      294
_diffrn_measured_fraction_theta_full 1.00
_diffrn_measured_fraction_theta_max 1.00
_diffrn_measurement_device_type  'Nonius CAD-4'
_diffrn_measurement_method       ω--2θ
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            4885
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  30min
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    6.239
_exptl_absorpt_correction_T_max  0.50
_exptl_absorpt_correction_T_min  0.22
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(DeMeulenaer & Tompa, 1965)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.86
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             708.0
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.09
_refine_diff_density_max         0.98
_refine_diff_density_min         -1.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.45
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     186
_refine_ls_number_reflns         2605
_refine_ls_R_factor_gt           0.048
_refine_ls_shift/su_max          0.005
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.0004F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.051
_reflns_number_gt                2605
_reflns_number_total             4581
_reflns_threshold_expression     I>2σ(I)
_cod_data_source_file            c5ce01838b2.cif
_cod_data_source_block           DRB319
_cod_depositor_comments
'Adding full bibliography for 7223151--7223155.cif.'
_cod_original_cell_volume        1299(1)
_cod_database_code               7223155
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-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_adp_type
_atom_site_type_symbol
_atom_site_occupancy
Br1 0.18029(10) 0.31504(10) 1.04083(6) 0.0778(3) Uani Br 1.0
Br2 0.21581(14) -0.18666(12) 0.89104(8) 0.1069(5) Uani Br 1.0
Br3 1.14475(11) 0.23266(9) 0.37674(7) 0.0759(3) Uani Br 1.0
Br4 0.71444(11) 0.58264(11) 0.23277(7) 0.0895(4) Uani Br 1.0
S1 0.8936(2) 0.3689(2) 0.8705(2) 0.0612(8) Uani S 1.0
N1 0.5037(6) 0.2693(6) 0.9242(4) 0.050(2) Uani N 1.0
N2 0.9429(6) 0.3248(5) 0.5801(4) 0.046(1) Uani N 1.0
C1 0.6938(8) 0.3914(8) 0.8841(5) 0.052(1) Uani C 1.0
C2 0.6446(8) 0.2634(7) 0.8779(5) 0.049(1) Uani C 1.0
C3 0.7355(8) 0.1539(8) 0.8225(5) 0.0526(8) Uani C 1.0
C4 0.8932(8) 0.1489(8) 0.7704(6) 0.056(1) Uani C 1.0
C5 0.9361(8) 0.2818(8) 0.7519(5) 0.054(1) Uani C 1.0
C6 0.8674(8) 0.3556(7) 0.6731(5) 0.049(2) Uani C 1.0
C7 0.7295(8) 0.4451(7) 0.6999(5) 0.048(1) Uani C 1.0
C8 0.6500(8) 0.4858(7) 0.8059(5) 0.050(1) Uani C 1.0
C9 0.4433(9) 0.1632(8) 0.9178(5) 0.054(1) Uani C 1.0
C10 0.2923(8) 0.1666(8) 0.9658(5) 0.060(2) Uani C 1.0
C11 0.2255(9) 0.0650(9) 0.9575(6) 0.068(2) Uani C 1.0
C12 0.3115(10) -0.0470(9) 0.9028(6) 0.072(2) Uani C 1.0
C13 0.4574(10) -0.0585(8) 0.8585(6) 0.068(2) Uani C 1.0
C14 0.5241(9) 0.0499(8) 0.8652(6) 0.058(1) Uani C 1.0
C15 0.6734(9) 0.0486(8) 0.8197(6) 0.058(2) Uani C 1.0
C16 0.8866(8) 0.3845(7) 0.5029(5) 0.047(1) Uani C 1.0
C17 0.9655(8) 0.3549(7) 0.4029(5) 0.052(1) Uani C 1.0
C18 0.9148(9) 0.4128(8) 0.3235(5) 0.058(1) Uani C 1.0
C19 0.7811(9) 0.5007(8) 0.3450(6) 0.062(1) Uani C 1.0
C20 0.7003(8) 0.5329(8) 0.4379(6) 0.059(1) Uani C 1.0
C21 0.7518(8) 0.4732(7) 0.5213(5) 0.050(1) Uani C 1.0
C22 0.6749(8) 0.5025(7) 0.6214(5) 0.052(2) Uani C 1.0
C1T 0.4805(13) 0.0121(14) 0.4982(10) 0.054(5) Uani C 0.5
C2T 0.5507(15) 0.0630(14) 0.5748(9) 0.077(5) Uani C 0.5
C3T 0.6605(15) 0.1463(13) 0.5251(11) 0.105(8) Uani C 0.5
C4T 0.7778(13) 0.0722(14) 0.4388(11) 0.093(7) Uani C 0.5
C5T 0.7076(14) 0.0213(14) 0.3623(9) 0.101(8) Uani C 0.5
C6T 0.5978(15) -0.0620(13) 0.4119(10) 0.081(6) Uani C 0.5
C7T 0.3576(11) -0.0673(9) 0.5453(7) 0.062(5) Uani C 0.5
C8T 0.4196(17) -0.1854(14) 0.5986(11) 0.075(7) Uani C 0.5
C9T 0.2943(20) -0.1098(18) 0.4627(12) 0.100(5) Uani C 0.5
C10T 0.2369(19) 0.0211(15) 0.6197(13) 0.099(9) Uani C 0.5
HC1 0.6441 0.4321 0.9520 0.056 Uani H 1.0
H1C4 0.9126 0.1030 0.7039 0.056 Uani H 1.0
H2C4 0.9568 0.0983 0.8126 0.064 Uani H 1.0
HC5 1.0459 0.2660 0.7257 0.058 Uani H 1.0
H1C8 0.5415 0.4947 0.8116 0.048 Uani H 1.0
H2C8 0.6715 0.5718 0.8206 0.056 Uani H 1.0
HC11 0.1184 0.0700 0.9894 0.076 Uani H 1.0
HC13 0.5161 -0.1407 0.8221 0.077 Uani H 1.0
HC15 0.7360 -0.0326 0.7840 0.067 Uani H 1.0
HC18 0.9722 0.3922 0.2526 0.064 Uani H 1.0
HC20 0.6051 0.5980 0.4490 0.068 Uani H 1.0
HC22 0.5787 0.5663 0.6360 0.059 Uani H 1.0
HC1T 0.4294 0.0904 0.4681 0.075 Uani H 0.5
H1C2T 0.6036 -0.0123 0.6069 0.091 Uani H 0.5
H2C2T 0.4713 0.1166 0.6274 0.111 Uani H 0.5
H1C3T 0.7100 0.1723 0.5764 0.152 Uani H 0.5
H2C3T 0.6061 0.2258 0.4984 0.134 Uani H 0.5
H1C4T 0.8383 -0.0028 0.4664 0.102 Uani H 0.5
H2C4T 0.8432 0.1317 0.4048 0.126 Uani H 0.5
H1C5T 0.7871 -0.0324 0.3096 0.144 Uani H 0.5
H2C5T 0.6547 0.0966 0.3302 0.129 Uani H 0.5
H1C6T 0.6523 -0.1415 0.4386 0.095 Uani H 0.5
H2C6T 0.5483 -0.0881 0.3607 0.120 Uani H 0.5
H1C8T 0.3392 -0.2336 0.6277 0.090 Uani H 0.5
H2C8T 0.5002 -0.2435 0.5496 0.088 Uani H 0.5
H3C8T 0.4604 -0.1573 0.6539 0.091 Uani H 0.5
H1C9T 0.2162 -0.1602 0.4921 0.128 Uani H 0.5
H2C9T 0.2499 -0.0315 0.4291 0.126 Uani H 0.5
H3C9T 0.3748 -0.1657 0.4121 0.110 Uani H 0.5
H1C10T 0.1575 -0.0272 0.6507 0.128 Uani H 0.5
H2C10T 0.2793 0.0510 0.6735 0.110 Uani H 0.5
H3C10T 0.1941 0.0982 0.5842 0.123 Uani H 0.5
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_2
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C1 S1 C5 93.4(4) 1_555 1_555 1_555 no
S1 C1 C2 112.2(5) 1_555 1_555 1_555 no
S1 C1 C8 108.5(5) 1_555 1_555 1_555 no
C2 C1 C8 112.4(5) 1_555 1_555 1_555 no
S1 C5 C4 108.8(5) 1_555 1_555 1_555 no
S1 C5 C6 113.8(5) 1_555 1_555 1_555 no
C1 C2 C3 123.3(6) 1_555 1_555 1_555 no
C1 C2 N1 112.7(6) 1_555 1_555 1_555 no
C3 C2 N1 123.8(5) 1_555 1_555 1_555 no
C2 C3 C4 123.3(6) 1_555 1_555 1_555 no
C2 C3 C15 116.5(5) 1_555 1_555 1_555 no
C4 C3 C15 120.2(6) 1_555 1_555 1_555 no
C3 C4 C5 114.6(6) 1_555 1_555 1_555 no
C4 C5 C6 112.1(7) 1_555 1_555 1_555 no
C5 C6 C7 121.3(6) 1_555 1_555 1_555 no
C5 C6 N2 113.9(6) 1_555 1_555 1_555 no
C7 C6 N2 124.7(5) 1_555 1_555 1_555 no
C6 C7 C8 124.0(6) 1_555 1_555 1_555 no
C6 C7 C22 116.1(6) 1_555 1_555 1_555 no
C8 C7 C22 119.7(6) 1_555 1_555 1_555 no
C1 C8 C7 114.2(5) 1_555 1_555 1_555 no
N1 C9 C10 119.7(6) 1_555 1_555 1_555 no
N1 C9 C14 122.3(5) 1_555 1_555 1_555 no
C10 C9 C14 117.9(6) 1_555 1_555 1_555 no
C9 C10 BR1 119.6(4) 1_555 1_555 1_555 no
C9 C10 C11 121.7(6) 1_555 1_555 1_555 no
C11 C10 BR1 118.7(4) 1_555 1_555 1_555 no
C10 C11 C12 118.2(7) 1_555 1_555 1_555 no
C11 C12 BR2 117.5(4) 1_555 1_555 1_555 no
C11 C12 C13 123.0(6) 1_555 1_555 1_555 no
C13 C12 BR2 120.1(4) 1_555 1_555 1_555 no
C12 C13 C14 118.0(6) 1_555 1_555 1_555 no
C13 C14 C15 122.2(7) 1_555 1_555 1_555 no
C9 C14 C15 116.7(6) 1_555 1_555 1_555 no
C9 C14 C13 121.1(5) 1_555 1_555 1_555 no
C14 C15 C3 122.2(7) 1_555 1_555 1_555 no
N2 C16 C17 119.4(5) 1_555 1_555 1_555 no
N2 C16 C21 121.6(5) 1_555 1_555 1_555 no
C17 C16 C21 119.0(6) 1_555 1_555 1_555 no
C16 C17 BR3 119.5(4) 1_555 1_555 1_555 no
C16 C17 C18 121.6(6) 1_555 1_555 1_555 no
C18 C17 BR3 118.9(4) 1_555 1_555 1_555 no
C17 C18 C19 117.6(6) 1_555 1_555 1_555 no
C18 C19 BR4 116.8(4) 1_555 1_555 1_555 no
C18 C19 C20 124.0(7) 1_555 1_555 1_555 no
C20 C19 BR4 119.3(4) 1_555 1_555 1_555 no
C19 C20 C21 119.0(6) 1_555 1_555 1_555 no
C20 C21 C22 122.8(7) 1_555 1_555 1_555 no
C20 C21 C16 118.8(7) 1_555 1_555 1_555 no
C22 C21 C16 118.3(6) 1_555 1_555 1_555 no
C2 N1 C9 118.3(5) 1_555 1_555 1_555 no
C6 N2 C16 118.1(5) 1_555 1_555 1_555 no
C2T C1T C6T 111.2(13) 1_555 1_555 1_555 no
C2T C1T C7T 114.1(13) 1_555 1_555 1_555 no
C6T C1T C7T 112.4(13) 1_555 1_555 1_555 no
C1T C2T C3T 111.2(13) 1_555 1_555 1_555 no
C2T C3T C4T 111.2(13) 1_555 1_555 1_555 no
C3T C4T C5T 111.2(12) 1_555 1_555 1_555 no
C4T C5T C6T 111.2(13) 1_555 1_555 1_555 no
C5T C6T C1T 111.2(13) 1_555 1_555 1_555 no
C1T C7T C8T 111.4(15) 1_555 1_555 1_555 no
C1T C7T C9T 109.1(15) 1_555 1_555 1_555 no
C1T C7T C10T 108.0(15) 1_555 1_555 1_555 no
C8T C7T C9T 109.4(16) 1_555 1_555 1_555 no
C8T C7T C10T 109.4(16) 1_555 1_555 1_555 no
C9T C7T C10T 109.5(16) 1_555 1_555 1_555 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1 C10 1.875(9) 1_555 1_555 no
Br2 C12 1.901(8) 1_555 1_555 no
Br3 C17 1.881(8) 1_555 1_555 no
Br4 C19 1.917(7) 1_555 1_555 no
S1 C1 1.828(7) 1_555 1_555 no
S1 C5 1.802(8) 1_555 1_555 no
N1 C2 1.330(8) 1_555 1_555 no
N1 C9 1.364(9) 1_555 1_555 no
N2 C6 1.319(8) 1_555 1_555 no
N2 C16 1.376(8) 1_555 1_555 no
C1 C2 1.520(10) 1_555 1_555 no
C1 C8 1.515(10) 1_555 1_555 no
C2 C3 1.407(10) 1_555 1_555 no
C3 C4 1.490(10) 1_555 1_555 no
C3 C15 1.358(10) 1_555 1_555 no
C4 C5 1.531(10) 1_555 1_555 no
C5 C6 1.509(9) 1_555 1_555 no
C6 C7 1.425(10) 1_555 1_555 no
C7 C8 1.498(9) 1_555 1_555 no
C7 C22 1.375(9) 1_555 1_555 no
C9 C10 1.424(11) 1_555 1_555 no
C10 C11 1.365(10) 1_555 1_555 no
C11 C12 1.408(10) 1_555 1_555 no
C12 C13 1.358(10) 1_555 1_555 no
C13 C14 1.423(11) 1_555 1_555 no
C14 C15 1.406(10) 1_555 1_555 no
C16 C17 1.406(9) 1_555 1_555 no
C16 C21 1.397(10) 1_555 1_555 no
C17 C18 1.371(10) 1_555 1_555 no
C18 C19 1.386(11) 1_555 1_555 no
C19 C20 1.334(10) 1_555 1_555 no
C20 C21 1.428(10) 1_555 1_555 no
C21 C22 1.402(10) 1_555 1_555 no
C1T C2T 1.523(12) 1_555 1_555 no
C2T C3T 1.523(12) 1_555 1_555 no
C3T C4T 1.524(13) 1_555 1_555 no
C4T C5T 1.522(13) 1_555 1_555 no
C5T C6T 1.523(12) 1_555 1_555 no
C6T C1T 1.524(12) 1_555 1_555 no
C1T C7T 1.576(14) 1_555 1_555 no
C7T C8T 1.512(16) 1_555 1_555 no
C7T C9T 1.511(16) 1_555 1_555 no
C7T C10T 1.512(17) 1_555 1_555 no
