#------------------------------------------------------------------------------
#$Date: 2019-01-17 01:01:20 +0200 (Thu, 17 Jan 2019) $
#$Revision: 213169 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/28/7122857.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_7122857
loop_
_publ_author_name
'Chakraborty, Sourav'
'Maji, Siddhartha'
'Ghosh, Rajib'
'Jana, Rajkumar'
'Datta, Ayan'
'Ghosh, Pradyut'
_publ_section_title
;
 Aryl-platform-based tetrapodal 2-iodo-imidazolium as an excellent halogen
 bond receptor in aqueous medium
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C8CC09937E
_journal_year                    2019
_chemical_formula_sum            'C30 H38 Br4 I4 N8 O2'
_chemical_formula_weight         1369.91
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-05-06 deposited with the CCDC.
2019-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                88.713(5)
_cell_angle_beta                 75.026(4)
_cell_angle_gamma                73.585(5)
_cell_formula_units_Z            1
_cell_length_a                   7.9875(18)
_cell_length_b                   9.862(2)
_cell_length_c                   14.041(3)
_cell_measurement_reflns_used    5128
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      30.33
_cell_measurement_theta_min      2.56
_cell_volume                     1023.4(4)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0257
_diffrn_reflns_av_unetI/netI     0.0313
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9391
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         1.503
_exptl_absorpt_coefficient_mu    6.987
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_correction_T_min  0.4572
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.220
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             640
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.12
_refine_diff_density_max         6.249
_refine_diff_density_min         -1.566
_refine_diff_density_rms         0.219
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     214
_refine_ls_number_reflns         3601
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.056
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0453
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0563P)²+16.6690P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1155
_refine_ls_wR_factor_ref         0.1193
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3214
_reflns_number_total             3601
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c8cc09937e2.cif
_cod_data_source_block           SRI1
_cod_database_code               7122857
_shelx_shelxl_version_number     2016/6
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
I1 I 0.20409(7) 0.85001(6) 0.73306(4) 0.01819(16) Uani 1 1 d . .
I2 I 0.28310(7) 0.59154(6) 0.22904(4) 0.01955(17) Uani 1 1 d . .
Br1 Br 0.28476(10) 0.31261(8) 0.13183(6) 0.0163(2) Uani 1 1 d . .
Br2 Br 0.21429(12) 0.14099(9) 0.64421(6) 0.0217(2) Uani 1 1 d . .
C3 C 0.1953(11) 0.6559(9) 0.7910(6) 0.0166(17) Uani 1 1 d . .
N1 N 0.2128(9) 0.6162(8) 0.8813(5) 0.0162(14) Uani 1 1 d . .
N2 N 0.1749(9) 0.5459(7) 0.7456(5) 0.0151(14) Uani 1 1 d . .
C1 C 0.1780(11) 0.4366(9) 0.8080(6) 0.0177(17) Uani 1 1 d . .
H1 H 0.166455 0.348530 0.794039 0.021 Uiso 1 1 calc R U
C2 C 0.2006(11) 0.4788(9) 0.8925(6) 0.0186(18) Uani 1 1 d . .
H2 H 0.206949 0.426323 0.947954 0.022 Uiso 1 1 calc R U
C4 C 0.2284(12) 0.7054(10) 0.9581(6) 0.0231(19) Uani 1 1 d . .
H4A H 0.303595 0.764944 0.928034 0.028 Uiso 1 1 calc R U
H4B H 0.287340 0.645847 1.002860 0.028 Uiso 1 1 calc R U
C5 C 0.0467(12) 0.7975(10) 1.0158(7) 0.0241(19) Uani 1 1 d . .
H5A H -0.003599 0.866889 0.974044 0.036 Uiso 1 1 calc R U
H5B H 0.060704 0.844379 1.071186 0.036 Uiso 1 1 calc R U
H5C H -0.032988 0.739929 1.038951 0.036 Uiso 1 1 calc R U
C6 C 0.1522(11) 0.5423(9) 0.6447(6) 0.0147(16) Uani 1 1 d . .
H6A H 0.065519 0.629452 0.635379 0.018 Uiso 1 1 calc R U
H6B H 0.105053 0.464247 0.636219 0.018 Uiso 1 1 calc R U
C7 C 0.3314(10) 0.5249(8) 0.5678(6) 0.0127(16) Uani 1 1 d . .
C11 C 0.3511(11) 0.6070(9) 0.4868(6) 0.0142(16) Uani 1 1 d . .
C8 C 0.4815(11) 0.4182(9) 0.5787(6) 0.0144(16) Uani 1 1 d . .
H8 H 0.467638 0.361826 0.632527 0.017 Uiso 1 1 calc R U
C13 C 0.1855(11) 0.7193(9) 0.4710(6) 0.0188(18) Uani 1 1 d . .
H13A H 0.104124 0.672435 0.454579 0.023 Uiso 1 1 calc R U
H13B H 0.122010 0.775460 0.532291 0.023 Uiso 1 1 calc R U
N5 N 0.2317(9) 0.8149(7) 0.3917(5) 0.0180(15) Uani 1 1 d . .
C19 C 0.2815(13) 1.0028(10) 0.3187(7) 0.027(2) Uani 1 1 d . .
H19 H 0.289689 1.093192 0.303054 0.032 Uiso 1 1 calc R U
N7 N 0.3071(10) 0.8965(8) 0.2492(5) 0.0202(16) Uani 1 1 d . .
C16 C 0.2741(11) 0.7843(9) 0.2951(6) 0.0185(18) Uani 1 1 d . .
C21 C 0.5597(12) 0.9238(11) 0.1155(7) 0.027(2) Uani 1 1 d . .
H21A H 0.557893 1.013709 0.141272 0.041 Uiso 1 1 calc R U
H21B H 0.605157 0.917807 0.044962 0.041 Uiso 1 1 calc R U
H21C H 0.636449 0.849187 0.143046 0.041 Uiso 1 1 calc R U
C20 C 0.3701(13) 0.9092(11) 0.1427(7) 0.026(2) Uani 1 1 d . .
H20A H 0.289134 0.991356 0.122727 0.031 Uiso 1 1 calc R U
H20B H 0.368312 0.826061 0.107818 0.031 Uiso 1 1 calc R U
O1 O 0.7755(11) 0.6923(9) 0.5710(6) 0.0447(19) Uani 1 1 d . .
C27 C 0.2411(13) 0.9581(10) 0.4168(7) 0.026(2) Uiso 1 1 d . .
H27 H 0.225659 1.003502 0.477176 0.032 Uiso 1 1 calc R U
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'
O O 0.0106 0.0060 '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
N2 C3 N1 107.2(7) .
N2 C3 I1 126.7(6) .
N1 C3 I1 126.1(6) .
C3 N1 C2 108.9(7) .
C3 N1 C4 126.0(7) .
C2 N1 C4 124.9(7) .
C3 N2 C1 109.0(7) .
C3 N2 C6 125.7(7) .
C1 N2 C6 125.3(7) .
C2 C1 N2 108.2(8) .
C1 C2 N1 106.7(7) .
N1 C4 C5 112.0(7) .
N2 C6 C7 111.0(6) .
C11 C7 C8 118.7(7) .
C11 C7 C6 123.3(7) .
C8 C7 C6 117.9(7) .
C8 C11 C7 118.7(7) 2_666
C8 C11 C13 122.0(7) 2_666
C7 C11 C13 119.3(7) .
C11 C8 C7 122.6(8) 2_666
N5 C13 C11 113.1(7) .
C16 N5 C13 126.1(7) .
C16 N5 C27 113.5(7) .
C13 N5 C27 120.4(7) .
N7 C19 C27 112.4(8) .
C16 N7 C19 109.1(7) .
C16 N7 C20 127.4(8) .
C19 N7 C20 123.4(7) .
N7 C16 N5 107.7(7) .
N7 C16 I2 126.9(6) .
N5 C16 I2 125.4(6) .
N7 C20 C21 110.8(7) .
C19 C27 N5 97.1(8) .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 C3 2.075(8) .
I2 C16 2.109(8) .
C3 N2 1.340(11) .
C3 N1 1.349(11) .
N1 C2 1.388(11) .
N1 C4 1.458(11) .
N2 C1 1.373(11) .
N2 C6 1.475(10) .
C1 C2 1.337(12) .
C4 C5 1.506(12) .
C6 C7 1.522(11) .
C7 C11 1.383(11) .
C7 C8 1.394(11) .
C11 C8 1.372(11) 2_666
C11 C13 1.529(11) .
C13 N5 1.484(10) .
N5 C16 1.331(11) .
N5 C27 1.490(12) .
C19 N7 1.384(12) .
C19 C27 1.421(13) .
N7 C16 1.324(11) .
N7 C20 1.463(11) .
C21 C20 1.511(13) .
