#------------------------------------------------------------------------------
#$Date: 2016-03-26 20:39:59 +0200 (Sat, 26 Mar 2016) $
#$Revision: 180443 $
#$URL: svn://www.crystallography.net/cod/cif/7/21/12/7211271.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_7211271
loop_
_publ_author_name
'Wang, Hui'
'Zhao, Xiao Ran'
'Jin, Wei Jun'
_publ_section_title
;
 The C-I···X¯ halogen bonding of
 tetraiodoethylene with halide anions in solution and cocrystals
 investigated by experiment and calculation.
;
_journal_issue                   12
_journal_name_full               'Physical chemistry chemical physics : PCCP'
_journal_page_first              4320
_journal_page_last               4328
_journal_paper_doi               10.1039/c3cp43865a
_journal_volume                  15
_journal_year                    2013
_chemical_formula_sum            'C22 H36 Br I12 N'
_chemical_formula_weight         1917.23
_chemical_name_systematic
;
?
;
_space_group_IT_number           139
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4 2'
_symmetry_space_group_name_H-M   'I 4/m m m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   16.0167(7)
_cell_length_b                   16.0167(7)
_cell_length_c                   17.0905(15)
_cell_measurement_reflns_used    4279
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      27.46
_cell_measurement_theta_min      2.99
_cell_volume                     4384.3(5)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_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  0.0401
_diffrn_reflns_av_sigmaI/netI    0.0212
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10712
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.74
_exptl_absorpt_coefficient_mu    9.402
_exptl_absorpt_correction_T_max  0.1374
_exptl_absorpt_correction_T_min  0.0887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_density_diffrn    2.905
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             3384
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.38
_exptl_crystal_size_min          0.35
_refine_diff_density_max         1.556
_refine_diff_density_min         -5.125
_refine_diff_density_rms         0.313
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.126
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     68
_refine_ls_number_reflns         1161
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.126
_refine_ls_R_factor_all          0.0557
_refine_ls_R_factor_gt           0.0513
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0594P)²+249.5142P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1363
_refine_ls_wR_factor_ref         0.1406
_reflns_number_gt                1073
_reflns_number_total             1161
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c3cp43865a_2.txt
_cod_data_source_block           111204d_0m
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from
2011-04-26.

'_exptl_absorpt_correction_type' value 'Multi-scan'
changed to 'multi-scan' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 
;
_cod_original_sg_symbol_H-M      I4/mmm
_cod_database_code               7211271
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x, y, -z'
'x, -y, -z'
'y, x, -z'
'-y, -x, -z'
'x+1/2, y+1/2, z+1/2'
'-x+1/2, -y+1/2, z+1/2'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x, -y, z'
'-x, y, z'
'-y, -x, z'
'y, x, z'
'-x+1/2, -y+1/2, -z+1/2'
'x+1/2, y+1/2, -z+1/2'
'y+1/2, -x+1/2, -z+1/2'
'-y+1/2, x+1/2, -z+1/2'
'x+1/2, -y+1/2, z+1/2'
'-x+1/2, y+1/2, z+1/2'
'-y+1/2, -x+1/2, z+1/2'
'y+1/2, x+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
Br1 Br 0.0000 0.5000 0.5000 0.0484(10) Uani 1 8 d S
C1 C 0.5000 0.0763(8) 0.1976(9) 0.022(3) Uani 1 2 d S
H1A H 0.4501 0.0739 0.1634 0.027 Uiso 0.50 1 calc PR
H1B H 0.5499 0.0739 0.1634 0.027 Uiso 0.50 1 calc PR
C2 C 0.5000 0.1606(9) 0.2411(10) 0.034(4) Uani 1 2 d S
H2A H 0.4500 0.1641 0.2750 0.041 Uiso 0.50 1 calc PR
H2B H 0.5500 0.1641 0.2750 0.041 Uiso 0.50 1 calc PR
C3 C 0.5000 0.2320(9) 0.1850(11) 0.037(4) Uani 1 2 d S
H3A H 0.4501 0.2276 0.1511 0.044 Uiso 0.50 1 calc PR
H3B H 0.5499 0.2276 0.1511 0.044 Uiso 0.50 1 calc PR
C4 C 0.5000 0.3165(10) 0.2236(11) 0.044(4) Uani 1 2 d S
H4A H 0.5440 0.3184 0.2635 0.066 Uiso 0.50 1 calc PR
H4B H 0.4457 0.3263 0.2483 0.066 Uiso 0.50 1 calc PR
H4C H 0.5104 0.3597 0.1842 0.066 Uiso 0.50 1 calc PR
C5 C 0.540(2) 0.5000 1.0000 0.010(7) Uani 0.50 4 d SP
C6 C 0.7437(11) 0.7814(10) 0.9720(12) 0.020(4) Uani 0.50 1 d P
C7 C 0.970(2) 0.970(2) 1.0000 0.053(16) Uani 0.50 4 d SP
I1 I 0.61130(6) 0.61130(6) 1.0000 0.0317(4) Uani 1 4 d S
I2 I 0.64598(6) 0.87061(6) 1.0000 0.0457(4) Uani 1 2 d S
I3 I 0.76683(5) 0.76683(5) 0.85365(7) 0.0434(4) Uani 1 2 d S
I4 I 1.0000 0.84340(10) 1.0000 0.0721(8) Uani 1 4 d S
N1 N 0.5000 0.0000 0.2500 0.029(6) Uani 1 8 d S
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 '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'
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
N1 C1 C2 114.9(11) . .
N1 C1 H1A 108.5 . .
C2 C1 H1A 108.5 . .
N1 C1 H1B 108.5 . .
C2 C1 H1B 108.5 . .
H1A C1 H1B 107.5 . .
C3 C2 C1 111.2(13) . .
C3 C2 H2A 109.4 . .
C1 C2 H2A 109.4 . .
C3 C2 H2B 109.4 . .
C1 C2 H2B 109.4 . .
H2A C2 H2B 108.0 . .
C2 C3 C4 114.0(15) . .
C2 C3 H3A 108.7 . .
C4 C3 H3A 108.7 . .
C2 C3 H3B 108.7 . .
C4 C3 H3B 108.7 . .
H3A C3 H3B 107.6 . .
C3 C4 H4A 109.5 . .
C3 C4 H4B 109.5 . .
H4A C4 H4B 109.5 . .
C3 C4 H4C 109.5 . .
H4A C4 H4C 109.5 . .
H4B C4 H4C 109.5 . .
C5 C5 C5 90.000(4) 19_567 3_655
C5 C5 C5 45.000(11) 19_567 17_667
C5 C5 C5 45.000(11) 3_655 17_667
C5 C5 I1 167.5(7) 19_567 .
C5 C5 I1 77.5(7) 3_655 .
C5 C5 I1 122.5(7) 17_667 .
C5 C5 I1 77.5(7) 19_567 19_567
C5 C5 I1 167.5(7) 3_655 19_567
C5 C5 I1 122.5(7) 17_667 19_567
I1 C5 I1 114.9(15) . 19_567
C6 C6 C6 90.000(3) 24 18_557
C6 C6 C6 48.3(16) 24 7_557
C6 C6 C6 41.7(16) 18_557 7_557
C6 C6 I3 78.1(5) 24 .
C6 C6 I3 167.8(5) 18_557 .
C6 C6 I3 126.3(19) 7_557 .
C6 C6 I2 167.0(5) 24 .
C6 C6 I2 77.3(5) 18_557 .
C6 C6 I2 119(2) 7_557 .
I3 C6 I2 114.7(8) . .
C7 C7 C7 90.00(7) 19_577 3_755
C7 C7 C7 45.00(3) 19_577 17_777
C7 C7 C7 45.000(13) 3_755 17_777
C7 C7 I4 76.9(11) 19_577 19_577
C7 C7 I4 166.9(11) 3_755 19_577
C7 C7 I4 121.9(11) 17_777 19_577
C7 C7 I4 166.9(11) 19_577 .
C7 C7 I4 76.9(11) 3_755 .
C7 C7 I4 121.9(11) 17_777 .
I4 C7 I4 116(2) 19_577 .
C5 I1 C5 24.9(15) 3_655 .
C6 I2 C6 25.4(10) 18_557 .
C6 I3 C6 23.8(9) 24 .
C7 I4 C7 26(2) 3_755 .
C1 N1 C1 107.5(11) 27 28_545
C1 N1 C1 110.5(6) 27 2_655
C1 N1 C1 110.5(6) 28_545 2_655
C1 N1 C1 110.5(6) 27 .
C1 N1 C1 110.5(6) 28_545 .
C1 N1 C1 107.5(11) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
C1 N1 1.515(13) .
C1 C2 1.54(2) .
C1 H1A 0.9900 .
C1 H1B 0.9900 .
C2 C3 1.49(2) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C3 C4 1.50(2) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C4 H4A 0.9800 .
C4 H4B 0.9800 .
C4 H4C 0.9800 .
C5 C5 0.91(5) 19_567
C5 C5 0.91(5) 3_655
C5 C5 1.29(6) 17_667
C5 I1 2.115(17) .
C5 I1 2.115(17) 19_567
C6 C6 0.85(3) 24
C6 C6 0.96(4) 18_557
C6 C6 1.28(4) 7_557
C6 I3 2.07(2) .
C6 I2 2.173(17) .
C7 C7 0.95(6) 19_577
C7 C7 0.95(6) 3_755
C7 C7 1.34(9) 17_777
C7 I4 2.09(2) 19_577
C7 I4 2.09(2) .
I1 C5 2.115(18) 3_655
I2 C6 2.173(17) 18_557
I3 C6 2.07(2) 24
I4 C7 2.09(2) 3_755
N1 C1 1.515(13) 27
N1 C1 1.515(13) 28_545
N1 C1 1.515(13) 2_655
