#------------------------------------------------------------------------------
#$Date: 2017-08-02 02:44:49 +0300 (Wed, 02 Aug 2017) $
#$Revision: 199443 $
#$URL: file:///home/coder/svn-repositories/cod/cif/2/00/04/2000407.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_2000407
loop_
_publ_author_name
'Bailey, R. D.'
'Buchanan, M. L.'
'Pennington, W. T.'
_publ_section_title
;
 Molecular complexes of 1,4-diazines with iodine
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2259
_journal_page_last               2262
_journal_paper_doi               10.1107/S0108270192007662
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         'C4 H4 N2,I2'
_chemical_formula_sum            'C4 H4 I2 N2'
_chemical_formula_weight         333.9
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2y'
_symmetry_space_group_name_H-M   'C 1 2/m 1'
_cell_angle_alpha                90.
_cell_angle_beta                 96.20(2)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   9.671(2)
_cell_length_b                   9.079(3)
_cell_length_c                   4.4660(10)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    203
_cell_measurement_theta_max      29.7
_cell_measurement_theta_min      15.5
_cell_volume                     389.83(18)
_diffrn_measurement_device       'Nicolet R3m/V'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.088
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       0
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            786
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        3
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    7.89
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.74
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    2.84
_exptl_crystal_description       Parallelepiped
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.24
_refine_diff_density_max         2.79
_refine_diff_density_min         -2.72
_refine_ls_goodness_of_fit_obs   1.19
_refine_ls_hydrogen_treatment    'H atoms not determined'
_refine_ls_number_parameters     23
_refine_ls_number_reflns         345
_refine_ls_R_factor_obs          0.0472
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F)+0.001(F²)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0519
_reflns_number_observed          345
_reflns_number_total             372
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            st1008.cif
_cod_data_source_block           st1008_structure_1_of_3
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-02

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.001(F^2^)]' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
1/[\s^2^(F)+0.001(F^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        389.9(2)
_cod_database_code               2000407
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_attached_hydrogens
I(1) .36970(10) 0 .09180(10) .0320(10) 0
N(1) .1119(10) 0 .331(3) .038(2) 0
C(1) .0549(6) .1228(6) .4165(14) .0390(10) 1
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
I(1) I(1) N(1) 175.20(10)
C(1) N(1) I(1) 121.6(3)
C(1) N(1) C(1) 115.5(5)
N(1) C(1) C(1) 122.2(5)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
I(1) I(1) 2.7330(10)
I(1) N(1) 2.8170(10)
N(1) C(1) 1.318(8)
C(1) C(1) 1.362(9)
