#------------------------------------------------------------------------------
#$Date: 2016-02-19 16:29:56 +0200 (Fri, 19 Feb 2016) $
#$Revision: 176759 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/15/2001556.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_2001556
loop_
_publ_author_name
'Mori, Y.'
'Matsuyama, Y.'
'Suzuki, J.'
'Ishii, Y.'
'Yamada, S.'
'Maeda, K.'
_publ_section_title
;
 Structure of diiodide salts of N-heteroaromatic dications
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1398
_journal_page_last               1401
_journal_paper_doi               10.1107/S0108270193000393
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C20 H18 N2,2I'
_chemical_formula_sum            'C20 H18 I2 N2'
_chemical_formula_weight         540.1
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-A 2ya'
_symmetry_space_group_name_H-M   'A 1 2/a 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.52(3)
_cell_angle_gamma                90.
_cell_formula_units_Z            4
_cell_length_a                   21.867(5)
_cell_length_b                   6.1190(10)
_cell_length_c                   14.470(4)
_cell_measurement_reflns_used    17
_cell_measurement_temperature    294
_cell_measurement_theta_max      15
_cell_measurement_theta_min      13
_cell_volume                     1936.1(8)
_diffrn_measurement_device       'Rigaku AFC-5'
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71068
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       28
_diffrn_reflns_limit_h_min       -28
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2300
_diffrn_reflns_theta_max         27.5
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_count 50
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    3.22
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Red
_exptl_crystal_density_diffrn    1.852
_exptl_crystal_description       Plate
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.15
_refine_diff_density_max         1.48
_refine_diff_density_min         -1.64
_refine_ls_goodness_of_fit_obs   1.401
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     145
_refine_ls_number_reflns         2016
_refine_ls_R_factor_obs          0.039
_refine_ls_shift/esd_max         0.09
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F)+0.001F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.040
_reflns_number_observed          2016
_reflns_number_total             2136
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            as1030.cif
_cod_data_source_block           as1030b
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.001F^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)+0.001F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1936.2(8)
_cod_database_code               2001556
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
N(1) .10190(10) .4355(5) .0937(2) .037
C(2) .1178(2) .5861(6) .0353(3) .044
C(3) .1767(2) .5934(6) -.0047(3) .042
C(4) .2190(2) .4402(5) .0202(2) .033
C(5) .20270(10) .2775(5) .0868(2) .030
C(6) .2451(2) .1179(6) .1179(2) .037
C(7) .2269(2) -.0353(7) .1813(3) .047
C(8) .1676(2) -.0393(7) .2141(3) .053
C(9) .1258(2) .1130(8) .1860(3) .047
C(10) .14230(10) .2752(5) .1229(2) .034
C(11) .0379(2) .4324(9) .1268(3) .053
I(1) .577980(10) .42751(4) .38814(2) .046
H(2) .082(3) .701(10) .017(4) ?
H(3) .183(2) .697(9) -.054(4) ?
H(6) .284(2) .123(8) .094(3) ?
H(7) .253(2) -.159(10) .209(4) ?
H(8) .146(2) -.153(9) .269(4) ?
H(9) .098(4) .144(14) .194(5) ?
H(111) .039(2) .435(7) .195(4) ?
H(112) .017(3) .562(8) .108(4) ?
H(113) .024(2) .310(8) .102(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(10) 121.9(3) yes
C(2) N(1) C(11) 118.5(4) yes
C(10) N(1) C(11) 119.6(3) yes
N(1) C(2) C(3) 122.5(4) yes
C(2) C(3) C(4) 119.2(4) yes
C(3) C(4) C(5) 118.9(3) yes
C(3) C(4) C(4') 121.2(3) yes
C(5) C(4) C(4') 119.9(3) yes
C(4) C(5) C(6) 121.8(3) yes
C(4) C(5) C(10) 119.3(3) yes
C(6) C(5) C(10) 118.9(3) yes
C(5) C(6) C(7) 119.3(3) yes
C(6) C(7) C(8) 121.3(4) yes
C(7) C(8) C(9) 120.8(5) yes
C(8) C(9) C(10) 120.2(4) yes
N(1) C(10) C(5) 118.2(3) yes
N(1) C(10) C(9) 122.3(3) yes
C(5) C(10) C(9) 119.5(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
N(1) C(2) 1.299(5) yes
N(1) C(10) 1.384(4) yes
N(1) C(11) 1.482(6) yes
C(2) C(3) 1.417(6) yes
C(3) C(4) 1.364(5) yes
C(4) C(5) 1.434(5) yes
C(5) C(6) 1.416(5) yes
C(2) H(2) 1.08(6) yes
C(3) H(3) .96(6) yes
C(6) H(6) .91(5) yes
C(7) H(7) 1.03(6) yes
C(8) H(8) 1.16(6) yes
C(5) C(10) 1.426(5) yes
C(6) C(7) 1.373(6) yes
C(7) C(8) 1.384(7) yes
C(8) C(9) 1.365(7) yes
C(9) C(10) 1.398(6) yes
C(4) C(4') 1.480(7) yes
C(9) H(9) .64(9) yes
C(11) H(111) .99(6) yes
C(11) H(112) .96(6) yes
C(11) H(113) .89(5) yes
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
C(3) C(4) C(4') C(3') 73.1(5)
C(5) C(4) C(4') C(5') 73.4(4)
