#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/09/7050955.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_7050955
loop_
_publ_author_name
'Cheng, Ya-Jun'
'Wang, Zhe-Ming'
'Liao, Chun-Sheng'
'Yan, Chun-Hua'
_publ_section_title
;
 Novel sheet-like supramolecular architectures constructed from
 infinite hydrogen-bonded, protonated adenine???water???halide and
 polyiodide ribbons
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              1360
_journal_paper_doi               10.1039/b204805a
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C5 H9 Br I5 N5 O'
_chemical_formula_weight         869.58
_chemical_name_systematic
; 
? 
;
_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_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                102.676(2)
_cell_angle_beta                 92.067(2)
_cell_angle_gamma                101.7656(16)
_cell_formula_units_Z            2
_cell_length_a                   8.4401(3)
_cell_length_b                   10.5059(4)
_cell_length_c                   10.6470(3)
_cell_measurement_reflns_used    17224
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.87
_cell_measurement_theta_min      3.53
_cell_volume                     898.48(5)
_computing_cell_refinement       'HKL Scalepack (Otwinowski & Minor, 1997)'
_computing_data_collection       'KappaCCD (Nonius B. V., 1998)'
_computing_data_reduction
'HKL Denzo (Otwinowski & Minor, 1997) & maXus (Mackay et al., 1998)'
_computing_molecular_graphics    'Bruker SHELXTL V5.1 (Sheldrick, 1998)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 0.76
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device_type  'NONIUS KappaCCD Diffractometer'
_diffrn_measurement_method       CCD
_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  0.0494
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            17224
_diffrn_reflns_theta_full        27.87
_diffrn_reflns_theta_max         27.87
_diffrn_reflns_theta_min         3.53
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    10.872
_exptl_absorpt_correction_T_max  0.190
_exptl_absorpt_correction_T_min  0.124
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            'red brown'
_exptl_crystal_density_diffrn    3.214
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             764
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.19
_exptl_crystal_size_min          0.17
_refine_diff_density_max         1.224
_refine_diff_density_min         -1.281
_refine_diff_density_rms         0.202
_refine_ls_extinction_coef       0.0065(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         4245
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0608
_refine_ls_R_factor_gt           0.0396
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0562P)²+0.3249P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0938
_refine_ls_wR_factor_ref         0.1036
_reflns_number_gt                3104
_reflns_number_total             4245
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b204805a.txt
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_formula_sum        'C5 H9 Br I5 N5 O '
_cod_database_code               7050955
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
I1 I 0.26259(6) 0.46243(4) 0.63736(5) 0.05918(15) Uani 1 1 d . . .
I2 I 0.37336(5) 0.24019(4) 0.47170(4) 0.05023(14) Uani 1 1 d . . .
I3 I 0.49454(5) 0.02954(5) 0.30467(4) 0.05661(15) Uani 1 1 d . . .
I4 I 0.42141(6) 0.18076(5) 0.06412(5) 0.06394(16) Uani 1 1 d . . .
I5 I 0.35079(6) 0.31616(5) -0.11756(4) 0.06135(15) Uani 1 1 d . . .
Br1 Br 0.05470(9) 0.74791(7) 0.81962(6) 0.0575(2) Uani 1 1 d . . .
N1 N 0.0824(6) 0.8320(5) 0.1241(4) 0.0445(11) Uani 1 1 d . . .
H1 H 0.0815 0.8297 0.0429 0.053 Uiso 1 1 calc R . .
C2 C 0.0291(8) 0.9292(6) 0.1996(6) 0.0516(15) Uani 1 1 d . . .
H2 H -0.0061 0.9900 0.1596 0.062 Uiso 1 1 calc R . .
N3 N 0.0205(6) 0.9493(5) 0.3251(4) 0.0427(11) Uani 1 1 d . . .
C4 C 0.0775(6) 0.8551(5) 0.3725(5) 0.0376(11) Uani 1 1 d . . .
C5 C 0.1378(6) 0.7503(5) 0.3009(5) 0.0377(11) Uani 1 1 d . . .
C6 C 0.1396(7) 0.7337(6) 0.1674(5) 0.0411(12) Uani 1 1 d . . .
N6 N 0.1873(6) 0.6400(5) 0.0857(4) 0.0521(13) Uani 1 1 d . . .
H6 H 0.1832 0.6394 0.0048 0.062 Uiso 1 1 calc R . .
H7 H 0.2229 0.5789 0.1128 0.062 Uiso 1 1 calc R . .
N7 N 0.1830(6) 0.6821(5) 0.3872(4) 0.0427(11) Uani 1 1 d . . .
H3 H 0.2236 0.6122 0.3682 0.051 Uiso 1 1 calc R . .
C8 C 0.1543(7) 0.7410(6) 0.5036(5) 0.0458(13) Uani 1 1 d . . .
H4 H 0.1761 0.7143 0.5790 0.055 Uiso 1 1 calc R . .
N9 N 0.0881(6) 0.8465(5) 0.4969(4) 0.0433(11) Uani 1 1 d . . .
H5 H 0.0580 0.8991 0.5610 0.052 Uiso 1 1 calc R . .
O1 O 0.2863(6) 0.4731(5) 0.2528(4) 0.0585(12) Uani 1 1 d D . .
H8 H 0.219(7) 0.387(4) 0.225(7) 0.088(19) Uiso 1 1 d D . .
H9 H 0.383(5) 0.466(7) 0.292(7) 0.088(19) Uiso 1 1 d D . .
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
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
I3 I2 I1 177.366(18) . . ?
C2 N1 C6 124.2(5) . . ?
C2 N1 H1 117.9 . . ?
C6 N1 H1 117.9 . . ?
N3 C2 N1 127.0(6) . . ?
N3 C2 H2 116.5 . . ?
N1 C2 H2 116.5 . . ?
C2 N3 C4 110.9(5) . . ?
N9 C4 N3 126.7(5) . . ?
N9 C4 C5 107.1(5) . . ?
N3 C4 C5 126.2(5) . . ?
N7 C5 C4 106.4(4) . . ?
N7 C5 C6 134.0(5) . . ?
C4 C5 C6 119.6(5) . . ?
N6 C6 N1 120.1(5) . . ?
N6 C6 C5 127.8(5) . . ?
N1 C6 C5 112.2(5) . . ?
C6 N6 H6 120.0 . . ?
C6 N6 H7 120.0 . . ?
H6 N6 H7 120.0 . . ?
C8 N7 C5 108.8(5) . . ?
C8 N7 H3 125.6 . . ?
C5 N7 H3 125.6 . . ?
N7 C8 N9 109.4(5) . . ?
N7 C8 H4 125.3 . . ?
N9 C8 H4 125.3 . . ?
C4 N9 C8 108.2(5) . . ?
C4 N9 H5 125.9 . . ?
C8 N9 H5 125.9 . . ?
H8 O1 H9 109(3) . . ?
I5 I1 I2 84.15(1) 1_556 . ?
I2 I3 I4 85.52(1) . . ?
I3 I4 I5 175.57(2) . . ?
I4 I5 I1 175.45(2) . 1_554 ?
Br1 I1 I2 171.03(2) . . ?
I1 I2 I1 87.02(1) . 2_666 ?
I3 I2 I1 90.35(1) . 2_666 ?
I1 I2 I4 126.53(1) . . ?
I3 I2 I4 52.07(1) . . ?
I2 I4 I5 133.19(2) . . ?
I1 I2 I5 52.87(1) . 1_556 ?
I3 I2 I5 128.37(2) . 1_556 ?
I2 I3 I4 151.72(2) . 2_655 ?
I2 I3 I5 169.11(2) . 2_655 ?
I5 I4 I4 118.22(2) . 2_655 ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
I1 I2 2.9391(6) . ?
I2 I3 2.9040(6) . ?
I4 I5 2.7551(8) . ?
N1 C2 1.321(8) . ?
N1 C6 1.382(7) . ?
N1 H1 0.8600 . ?
C2 N3 1.313(7) . ?
C2 H2 0.9300 . ?
N3 C4 1.364(7) . ?
C4 N9 1.349(7) . ?
C4 C5 1.392(8) . ?
C5 N7 1.371(7) . ?
C5 C6 1.394(7) . ?
C6 N6 1.303(7) . ?
N6 H6 0.8600 . ?
N6 H7 0.8600 . ?
N7 C8 1.313(7) . ?
N7 H3 0.8600 . ?
C8 N9 1.353(7) . ?
C8 H4 0.9300 . ?
N9 H5 0.8600 . ?
O1 H8 0.94(2) . ?
O1 H9 0.93(2) . ?
I3 I4 3.3964(7) . ?
I5 I1 3.4366(6) 1_554 ?
I2 I4 4.2927(6) . ?
I2 I5 4.2881(6) 1_556 ?
I3 I4 4.2232(7) 2_655 ?
I3 I5 4.2201(7) 2_655 ?
I4 I4 4.2378(10) 2_655 ?
I2 I1 4.2994(6) 2_666 ?
Br1 I1 3.9594(8) . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
N9 H5 N3 0.86 2.02 2.859(6) 164.4 2_576
N7 H3 O1 0.86 1.87 2.668(6) 153.5 .
N1 H1 Br1 0.86 2.33 3.154(4) 160.9 1_554
N6 H6 Br1 0.86 2.77 3.502(5) 143.3 1_554
N6 H7 O1 0.86 2.16 2.966(7) 156.4 .
O1 H8 Br1 0.94(2) 2.42(4) 3.255(5) 147(6) 2_566
O1 H9 I1 0.93(2) 2.96(3) 3.822(5) 155(6) 2_666
O1 H8 I4 0.94(2) 3.26(7) 3.695(4) 111(5) .
O1 H9 I2 0.93(2) 3.35(6) 3.883(5) 119(5) .
C8 H4 Br1 0.93 2.77 3.486(6) 134.4 .
C2 H2 Br1 0.93 2.83 3.650(6) 147.9 2_576
C8 H4 I1 0.93 3.07 3.775(6) 134.4 .
