#------------------------------------------------------------------------------
#$Date: 2016-02-16 03:10:39 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176453 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/09/7050954.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_7050954
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_moiety         '[AdeH22+](Cl-)(I5-)(H2O)'
_chemical_formula_sum            'C5 H9 Cl I5 N5 O'
_chemical_formula_weight         825.12
_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                103.0848(11)
_cell_angle_beta                 91.7871(15)
_cell_angle_gamma                100.8063(11)
_cell_formula_units_Z            2
_cell_length_a                   8.2477(2)
_cell_length_b                   10.7053(3)
_cell_length_c                   10.4233(3)
_cell_measurement_reflns_used    27746
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.50
_cell_measurement_theta_min      3.51
_cell_volume                     877.91(4)
_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 0.989
_diffrn_measured_fraction_theta_max 0.989
_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  0.0686
_diffrn_reflns_av_sigmaI/netI    0.0414
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            27746
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         3.51
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    9.004
_exptl_absorpt_correction_T_max  0.279
_exptl_absorpt_correction_T_min  0.215
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   '(Blessing, 1995, 1997)'
_exptl_crystal_colour            'orange red'
_exptl_crystal_density_diffrn    3.121
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.907
_refine_diff_density_min         -1.039
_refine_diff_density_rms         0.150
_refine_ls_extinction_coef       0.0060(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.980
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     162
_refine_ls_number_reflns         3987
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      0.980
_refine_ls_R_factor_all          0.0605
_refine_ls_R_factor_gt           0.0319
_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)+(0.0000P)²+1.2892P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0653
_refine_ls_wR_factor_ref         0.0729
_reflns_number_gt                2778
_reflns_number_total             3987
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b204805a.txt
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:
'__geom_special_details' tag replaced with '_geom_special_details'.

Automatic conversion script
Id: cif_correct_tags 1440 2010-10-19 06:21:57Z saulius 

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 Cl I5 N5 O '
_cod_database_code               7050954
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 0.27064(5) 0.46929(3) 0.64073(4) 0.05513(12) Uani 1 1 d . . .
I2 I 0.37684(4) 0.23892(3) 0.47030(3) 0.04825(12) Uani 1 1 d . . .
I3 I 0.49500(4) 0.02651(4) 0.30516(4) 0.05339(12) Uani 1 1 d . . .
I4 I 0.42381(5) 0.18037(4) 0.06073(4) 0.05933(13) Uani 1 1 d . . .
I5 I 0.35580(4) 0.31816(4) -0.12112(4) 0.05529(12) Uani 1 1 d . . .
Cl1 Cl 0.05423(18) 0.75994(14) 0.81788(13) 0.0561(4) Uani 1 1 d . . .
N1 N 0.0812(5) 0.8310(4) 0.1141(4) 0.0432(10) Uani 1 1 d . . .
H1 H 0.0828 0.8296 0.0313 0.052 Uiso 1 1 calc R . .
C2 C 0.0280(6) 0.9304(5) 0.1934(5) 0.0458(12) Uani 1 1 d . . .
H2 H -0.0060 0.9919 0.1539 0.055 Uiso 1 1 calc R . .
N3 N 0.0197(5) 0.9482(4) 0.3209(4) 0.0405(9) Uani 1 1 d . . .
C4 C 0.0736(5) 0.8528(4) 0.3669(5) 0.0354(10) Uani 1 1 d . . .
C5 C 0.1300(5) 0.7484(4) 0.2940(4) 0.0343(10) Uani 1 1 d . . .
C6 C 0.1329(5) 0.7322(4) 0.1562(5) 0.0373(11) Uani 1 1 d . . .
N6 N 0.1769(5) 0.6369(4) 0.0718(4) 0.0483(11) Uani 1 1 d . . .
H6 H 0.1735 0.6360 -0.0109 0.058 Uiso 1 1 calc R . .
H7 H 0.2094 0.5748 0.0989 0.058 Uiso 1 1 calc R . .
N7 N 0.1747(4) 0.6797(4) 0.3801(4) 0.0381(9) Uani 1 1 d . . .
H3 H 0.2141 0.6094 0.3597 0.046 Uiso 1 1 calc R . .
C8 C 0.1469(6) 0.7403(5) 0.5008(5) 0.0428(12) Uani 1 1 d . . .
H4 H 0.1673 0.7134 0.5776 0.051 Uiso 1 1 calc R . .
N9 N 0.0849(5) 0.8460(4) 0.4954(4) 0.0390(9) Uani 1 1 d . . .
H5 H 0.0571 0.9000 0.5613 0.047 Uiso 1 1 calc R . .
O1 O 0.2607(5) 0.4643(4) 0.2429(4) 0.0552(10) Uani 1 1 d D . .
H8 H 0.168(4) 0.396(4) 0.229(6) 0.084(15) Uiso 1 1 d D . .
H9 H 0.351(4) 0.433(5) 0.270(6) 0.084(15) 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'
Cl Cl 0.1484 0.1585 '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 176.973(16) . . ?
C2 N1 C6 124.4(4) . . ?
C2 N1 H1 117.8 . . ?
C6 N1 H1 117.8 . . ?
N3 C2 N1 125.7(5) . . ?
N3 C2 H2 117.2 . . ?
N1 C2 H2 117.2 . . ?
C2 N3 C4 111.6(4) . . ?
N9 C4 N3 125.7(4) . . ?
N9 C4 C5 107.5(4) . . ?
N3 C4 C5 126.8(4) . . ?
N7 C5 C4 107.1(4) . . ?
N7 C5 C6 133.6(4) . . ?
C4 C5 C6 119.3(4) . . ?
N6 C6 N1 120.4(4) . . ?
N6 C6 C5 127.4(4) . . ?
N1 C6 C5 112.2(4) . . ?
C6 N6 H6 120.0 . . ?
C6 N6 H7 120.0 . . ?
H6 N6 H7 120.0 . . ?
C8 N7 C5 108.0(4) . . ?
C8 N7 H3 126.0 . . ?
C5 N7 H3 126.0 . . ?
N7 C8 N9 109.6(4) . . ?
N7 C8 H4 125.2 . . ?
N9 C8 H4 125.2 . . ?
C8 N9 C4 107.8(4) . . ?
C8 N9 H5 126.1 . . ?
C4 N9 H5 126.1 . . ?
H8 O1 H9 107(3) . . ?
I5 I1 I2 81.50(1) 1_556 . ?
I2 I3 I4 83.53(1) . . ?
I3 I4 I5 175.37(2) . . ?
I4 I5 I1 176.33(2) . 1_554 ?
Cl1 I1 I2 169.03(3) . . ?
I1 I2 I1 83.35(1) . 2_666 ?
I3 I2 I1 93.75(1) . 2_666 ?
I1 I2 I4 125.18(1) . . ?
I3 I2 I4 53.84(1) . . ?
I2 I4 I5 132.76(1) . . ?
I1 I2 I5 53.32(1) . 1_556 ?
I3 I2 I5 127.45(1) . 1_556 ?
I2 I3 I4 150.78(2) . 2_655 ?
I2 I3 I5 169.31(2) . 2_655 ?
I5 I4 I4 120.71(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 2.9880(5) . ?
I2 I3 2.8717(5) . ?
I4 I5 2.7556(6) . ?
N1 C2 1.345(6) . ?
N1 C6 1.364(6) . ?
N1 H1 0.8600 . ?
C2 N3 1.305(6) . ?
C2 H2 0.9300 . ?
N3 C4 1.360(6) . ?
C4 N9 1.358(6) . ?
C4 C5 1.369(6) . ?
C5 N7 1.365(6) . ?
C5 C6 1.408(6) . ?
C6 N6 1.304(6) . ?
N6 H6 0.8600 . ?
N6 H7 0.8600 . ?
N7 C8 1.328(6) . ?
N7 H3 0.8600 . ?
C8 N9 1.337(5) . ?
C8 H4 0.9300 . ?
N9 H5 0.8600 . ?
O1 H8 0.933(19) . ?
O1 H9 0.936(19) . ?
I3 I4 3.4232(5) . ?
I5 I1 3.3776(5) 1_554 ?
I2 I4 4.2132(5) . ?
I2 I5 4.1655(5) 1_556 ?
I3 I4 4.0975(5) 2_655 ?
I3 I5 4.1778(5) 2_655 ?
I4 I4 4.2192(7) 2_655 ?
I2 I1 4.2417(5) 2_666 ?
Cl1 I1 3.9954(14) . ?
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 2.858(5) 164.8 2_576
N7 H3 O1 0.86 1.85 2.655(5) 154.0 .
N1 H1 Cl1 0.86 2.17 2.999(4) 161.5 1_554
N6 H6 Cl1 0.86 2.71 3.417(5) 140.0 1_554
N6 H7 O1 0.86 2.19 2.994(6) 156.1 .
O1 H8 Cl1 0.933(19) 2.197(19) 3.128(4) 175(5) 2_566
O1 H9 I1 0.936(19) 3.14(3) 3.899(4) 140(4) 2_666
O1 H9 I4 0.936(19) 3.23(5) 3.706(3) 114(4) .
O1 H9 I2 0.936(19) 3.29(4) 3.959(4) 130(4) .
C8 H4 Cl1 0.93 2.67 3.384(5) 133.8 .
C2 H2 Cl1 0.93 2.71 3.532(5) 147.5 2_576
C8 H4 I1 0.93 3.09 3.811(5) 135.2 .
