#------------------------------------------------------------------------------
#$Date: 2017-08-02 01:44:49 +0200 (Wed 02 de Aug de 2017) $
#$Revision: 199443 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/04/2000408.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_2000408
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         'C8 H12 N2,I2'
_chemical_formula_sum            'C8 H12 I2 N2'
_chemical_formula_weight         390.02
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90.
_cell_angle_beta                 108.54(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   11.607(5)
_cell_length_b                   13.751(5)
_cell_length_c                   7.578(3)
_cell_measurement_reflns_used    28
_cell_measurement_temperature    203
_cell_measurement_theta_max      30.2
_cell_measurement_theta_min      15.2
_cell_volume                     1146.7(8)
_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  0.037
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1144
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.39
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.78
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    2.26
_exptl_crystal_description       Parallelepiped
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.21
_refine_diff_density_max         0.76
_refine_diff_density_min         -1.08
_refine_ls_goodness_of_fit_obs   1.93
_refine_ls_hydrogen_treatment    'H atoms not determined'
_refine_ls_number_parameters     55
_refine_ls_number_reflns         944
_refine_ls_R_factor_obs          0.0341
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F)+0.00035(F²)]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0471
_reflns_number_observed          944
_reflns_number_total             1047
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            st1008.cif
_cod_data_source_block           st1008_structure_2_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)+0.00035(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)+0.00035(F^2^)]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1146.6(8)
_cod_database_code               2000408
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) .11650(10) .41220(10) .24730(10) .0390(10) 0
N(1) .3848(3) .4097(3) .2597(6) .029(2) 0
C(1) .4405(4) .4931(3) .2534(6) .0270(10) 0
C(2) .4406(4) .3262(3) .2546(6) .0270(10) 0
C(3) .3744(5) .5852(4) .2617(8) .038(2) 3
C(4) .3733(4) .2305(4) .2589(8) .042(2) 3
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) 177.40(10)
C(1) N(1) I(1) 119.2(2)
C(2) N(1) I(1) 120.4(2)
C(1) N(1) C(2) 120.0(4)
N(1) C(1) C(1) 120.0(3)
N(1) C(2) C(2) 119.9(3)
N(1) C(1) C(3) 118.0(4)
N(1) C(2) C(4) 119.0(4)
C(3) C(1) C(1) 121.9(3)
C(4) C(2) C(2) 121.1(3)
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
I(1) I(1) 2.7180(10)
I(1) N(1) 3.0850(10)
N(1) C(1) 1.325(6)
N(1) C(2) 1.325(6)
C(1) C(1) 1.400(10)
C(2) C(2) 1.400(10)
C(1) C(3) 1.492(7)
C(2) C(4) 1.536(7)
