#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/42/2004204.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2004204
loop_
_publ_author_name
'Okabe, N.'
'Tamaki, K.'
'Suga, T.'
_publ_section_title
;
 5-Iodocytosine
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2696
_journal_page_last               2698
_journal_paper_doi               10.1107/S0108270195008845
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C4 H4 I1 N3 O1'
_chemical_formula_sum            'C4 H4 I N3 O'
_chemical_formula_weight         237.00
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 2 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 98.366(6)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   18.2480(10)
_cell_length_b                   4.442(3)
_cell_length_c                   15.913(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      24.55
_cell_measurement_theta_min      22.25
_cell_volume                     1276.1(9)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1988)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1985)'
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_structure_refinement  TEXSAN
_computing_structure_solution
'SHELX86 (Sheldrick, 1985), DIRDIF (Beurskens, 1984)'
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       ω-2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            1710
_diffrn_reflns_theta_max         27.50
_diffrn_standards_decay_%        -0.04
_diffrn_standards_interval_count 150
_diffrn_standards_interval_time  90
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.881
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.85
_exptl_absorpt_correction_type
'empirical via \y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    2.467
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.78
_refine_diff_density_min         -1.56
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.75
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     162
_refine_ls_number_reflns         1441
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4Fₒ²/σ²(Fₒ²)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.045
_reflns_number_observed          1441
_reflns_number_total             1658
_reflns_observed_criterion       I>1.50\s(I)
_cod_data_source_file            as1199.cif
_cod_data_source_block           okabe
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1276.0(8)
_cod_original_sg_symbol_H-M      'C 2'
_cod_original_formula_sum        'C4 H4 I1 N3 O1'
_cod_database_code               2004204
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
I(1) .13396(4) .3887 .00088(4) 3.21(3)
I(2) .38614(3) .3542(3) .48718(4) 3.08(3)
O(2) .1289(4) 1.173(2) -0.3149(5) 3.1(3)
O(2') .3806(4) -0.342(2) .8142(5) 3.3(4)
N(1) .1903(4) .848(3) -0.2183(5) 2.7(3)
N(1') .4438(4) -0.173(3) .7105(5) 2.6(4)
N(3) .0643(4) .960(2) -0.2186(5) 2.5(4)
N(3') .3219(4) -.014(2) .7164(6) 2.6(4)
N(4) .0009(5) .758(3) -0.1203(6) 3.3(4)
N(4') .2658(4) .321(3) .6202(6) 3.5(4)
C(2) .1278(5) 1.006(3) -0.2544(7) 2.4(4)
C(2') .3818(5) -0.181(3) .7518(6) 2.3(4)
C(4) .0640(5) .786(3) -0.1517(7) 2.6(4)
C(4') .3240(6) .154(2) .6483(7) 2.3(4)
C(5) .1301(6) .629(3) -0.1125(7) 2.5(4)
C(5') .3887(6) .151(3) .6041(7) 2.6(4)
C(6) .1923(5) .672(3) -0.1505(6) 2.3(4)
C(6') .4458(5) -.022(3) .6400(7) 2.8(4)
H(1) .2310 .8875 -0.2377 3.1
H(1') .4810 -0.3180 .7369 3.0
H(41) -0.0353 .8927 -0.1378 3.7
H(42) -0.0025 .6143 -0.0755 3.8
H(4'1) .2231 .3191 .6481 4.4
H(4'2) .2658 .4431 .5707 4.4
H(6) .2376 .5727 -0.1275 2.6
H(6') .4897 -0.0307 .6136 3.3
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
C(2) N(1) C(6) 123.8(8) yes
C(2') N(1') C(6') 122.8(9) yes
C(2) N(3) C(4) 121.5(8) yes
C(2') N(3') C(4') 121.8(9) yes
O(2) C(2) N(1) 121.8(9) yes
O(2) C(2) N(3) 121.9(9) yes
N(1) C(2) N(3) 116.0(10) yes
O(2') C(2') N(1') 120.6(9) yes
O(2') C(2') N(3') 122.7(9) yes
N(1') C(2') N(3') 117.0(10) yes
N(3) C(4) N(4) 117.6(9) yes
N(3) C(4) C(5) 121.8(8) yes
N(4) C(4) C(5) 121.0(10) yes
N(3') C(4') N(4') 118.6(9) yes
N(3') C(4') C(5') 121.0(10) yes
N(4') C(4') C(5') 121.0(10) yes
I(1) C(5) C(4) 122.4(7) yes
I(1) C(5) C(6) 121.6(8) yes
C(4) C(5) C(6) 116.0(10) yes
I(2) C(5') C(4') 121.1(8) yes
I(2) C(5') C(6') 123.0(8) yes
C(4') C(5') C(6') 115.0(10) yes
N(1) C(6) C(5) 120.7(9) yes
N(1') C(6') C(5') 122.5(9) yes
C(2) N(1) H(1) 116.55 no
C(6) N(1) H(1) 119.18 no
C(2') N(1') H(1') 109.91 no
C(6') N(1') H(1') 126.71 no
C(4) N(4) H(41) 117.34 no
C(4) N(4) H(42) 119.33 no
H(41) N(4) H(42) 122.89 no
C(4') N(4') H(4'1) 120.61 no
C(4') N(4') H(4'2) 120.09 no
H(4'1) N(4') H(4'2) 119.29 no
N(1) C(6) H(6) 119.91 no
C(5) C(6) H(6) 119.35 no
N(1') C(6') H(6') 118.75 no
C(5') C(6') H(6') 118.77 no
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
I(1) C(5) 2.090(10) yes
I(2) C(5') 2.060(10) yes
O(2') C(2') 1.220(10) yes
O(2) C(2) 1.220(10) yes
N(1) C(2) 1.390(10) yes
N(1) C(6) 1.330(10) yes
N(1') C(2') 1.390(10) yes
N(1') C(6') 1.310(10) yes
N(3) C(2) 1.380(10) yes
N(3) C(4) 1.320(10) yes
N(3') C(2') 1.370(10) yes
N(3') C(4') 1.320(10) yes
N(4) C(4) 1.330(10) yes
N(4') C(4') 1.320(10) yes
C(4) C(5) 1.450(10) yes
C(4') C(5') 1.460(10) yes
C(5) C(6) 1.370(10) yes
C(5') C(6') 1.35(2) yes
N(1) H(1) 0.862 no
N(1') H(1') 0.982 no
N(4) H(41) 0.905 no
N(4) H(42) 0.964 no
N(4') H(4'1) 0.951 no
N(4') H(4'2) 0.956 no
C(6) H(6) 0.961 no
C(6') H(6') 0.957 no
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_publ_flag
I(1) C(5) C(4) N(3) 173.2(8) no
I(1) C(5) C(4) N(4) -6(2) no
I(1) C(5) C(6) N(1) -173.8(9) no
I(2) C(5') C(4') N(3') 169.7(8) no
I(2) C(5') C(4') N(4') -9.0(10) no
I(2) C(5') C(6') N(1') -173.3(9) no
O(2') C(2') N(1') C(6') 175.0(10) no
O(2') C(2') N(3') C(4') -179.0(10) no
O(2) C(2) N(1) C(6) 178.0(10) no
O(2) C(2) N(3) C(4) -178.0(10) no
N(1) C(2) N(3) C(4) 3(2) no
N(1) C(6) C(5) C(4) 1(2) no
N(1') C(2') N(3') C(4') -2(2) no
N(1') C(6') C(5') C(4') -1(2) no
N(3) C(2) N(1) C(6) -3(2) no
N(3) C(4) C(5) C(6) -1(2) no
N(3') C(2') N(1') C(6') -2(2) no
N(3') C(4') C(5') C(6') -3(2) no
N(4) C(4) N(3) C(2) 179.0(10) no
N(4) C(4) C(5) C(6) 180.0(10) no
N(4') C(4') N(3') C(2') -177.0(10) no
N(4') C(4') C(5') C(6') 178.0(10) no
C(2) N(1) C(6) C(5) 1(2) no
C(2) N(3) C(4) C(5) -1(2) no
C(2') N(1') C(6') C(5') 3(2) no
C(2') N(3') C(4') C(5') 5(2) no
