#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/40/2004095.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_2004095
loop_
_publ_author_name
'Bryan, C. D.'
'Cordes, A. W.'
'Oakley, R. T.'
'von Spence, R. E.'
_publ_section_title
;
 4,4'-Dimethyl-1,1'-bi(1,2,3,5-diselenadiazole)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2402
_journal_page_last               2404
_journal_paper_doi               10.1107/S0108270195006147
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         'C4 H6 N4 Se4 '
_chemical_formula_sum            'C4 H6 N4 Se4'
_chemical_formula_weight         425.96
_chemical_name_systematic
;
4-methyl-1,2,3,5-diselenadiazolyl
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                102.11(2)
_cell_angle_beta                 89.77(2)
_cell_angle_gamma                104.65(2)
_cell_formula_units_Z            4
_cell_length_a                   8.6495(14)
_cell_length_b                   9.857(2)
_cell_length_c                   12.375(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      12.00
_cell_measurement_theta_min      8.00
_cell_volume                     996.7(4)
_computing_cell_refinement       CAD-4--PC
_computing_data_collection       'CAD-4--PC (Enraf-Nonius, 1993)'
_computing_data_reduction
;
 NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989)
;
_computing_molecular_graphics    NRCVAX
_computing_publication_material  'NRCVAX TABLES (Version of Jan 94)'
_computing_structure_refinement  NRCVAX
_computing_structure_solution    NRCVAX
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       θ/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'xray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.045
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3712
_diffrn_reflns_theta_max         24.92
_diffrn_reflns_theta_min         2.00
_diffrn_standards_decay_%        1.4
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    14.5
_exptl_absorpt_correction_T_max  0.99
_exptl_absorpt_correction_T_min  0.40
_exptl_absorpt_correction_type   'empirical via \y scans of 3 reflections'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    2.84
_exptl_crystal_description       'thin needle'
_exptl_crystal_F_000             774.42
_exptl_crystal_size_max          0.48
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.07
_refine_diff_density_max         1.14
_refine_diff_density_min         -0.98
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   0.98
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1803
_refine_ls_R_factor_all          0.133
_refine_ls_R_factor_obs          0.047
_refine_ls_shift/esd_max         0.000
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[σ²(F) + 0.0025F²]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.081
_refine_ls_wR_factor_obs         0.064
_reflns_number_observed          1803
_reflns_number_total             3493
_reflns_observed_criterion       'I~net~ > 3.0\s(I~net~)'
_cod_data_source_file            bk1120.cif
_cod_data_source_block           structure
_cod_depositor_comments
;
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 

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_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0025F^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) +
0.0025F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C4 H6 N4 Se4 '
_cod_database_code               2004095
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_12
_atom_site_aniso_U_13
_atom_site_aniso_U_23
_atom_site_aniso_type_symbol
Se1 0.0413(10) 0.0358(11) 0.0373(12) -0.0047(8) -0.0038(8) 0.0068(9) Se
Se2 0.0400(10) 0.0427(11) 0.0380(11) 0.0088(8) 0.0145(8) 0.0088(9) Se
Se3 0.0329(9) 0.0369(10) 0.0327(10) 0.0084(7) -0.0012(7) 0.0059(8) Se
Se4 0.0346(9) 0.0367(10) 0.0304(10) 0.0033(7) 0.0022(7) 0.0147(8) Se
Se5 0.0409(10) 0.0283(10) 0.0499(13) 0.0049(7) 0.0132(8) 0.0072(9) Se
Se6 0.0519(11) 0.0440(12) 0.0499(13) 0.0083(9) 0.0292(9) 0.0137(10) Se
Se7 0.0520(11) 0.0317(11) 0.0416(12) 0.0111(8) 0.0093(8) 0.0127(9) Se
Se8 0.0274(9) 0.0453(12) 0.0686(15) 0.0082(8) 0.0083(8) 0.0187(11) Se
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_type_symbol
Se1 0.0681(2) -0.14452(19) 0.59643(16) 0.0410(10) Uij Se
Se2 0.3083(2) 0.0108(2) 0.56611(16) 0.0406(10) Uij Se
Se3 0.23855(18) 0.29859(18) 0.81770(15) 0.0345(10) Uij Se
Se4 0.16599(18) 0.28013(18) 0.63484(14) 0.0339(9) Uij Se
Se5 0.3604(2) 0.68378(19) 0.35278(16) 0.0407(10) Uij Se
Se6 0.1840(2) 0.5106(2) 0.42745(17) 0.0489(12) Uij Se
Se7 0.1304(2) 0.25361(19) 0.12919(16) 0.0410(11) Uij Se
Se8 -0.01901(19) 0.4132(2) 0.19734(18) 0.0464(12) Uij Se
N1 0.1311(15) -0.1230(15) 0.7387(12) 0.039(3) Uiso N
N2 0.3803(14) 0.0366(14) 0.7070(11) 0.032(3) Uiso N
N3 0.0506(14) 0.1824(14) 0.8380(11) 0.035(3) Uiso N
N4 -0.0308(14) 0.1690(14) 0.6491(11) 0.031(3) Uiso N
N5 0.4826(14) 0.5610(14) 0.3107(11) 0.034(3) Uiso N
N6 0.2959(17) 0.3818(17) 0.3859(13) 0.048(4) Uiso N
N7 0.2648(15) 0.3860(15) 0.0701(12) 0.038(3) Uiso N
N8 0.1099(16) 0.5515(16) 0.1429(13) 0.045(4) Uiso N
C1 0.2786(17) -0.0365(17) 0.7717(14) 0.032(4) Uiso C
C2 0.331(2) -0.015(2) 0.8869(18) 0.058(5) Uiso C
C3 -0.0529(17) 0.1374(16) 0.7471(13) 0.028(4) Uiso C
C4 -0.2112(19) 0.0423(19) 0.7615(15) 0.041(4) Uiso C
C5 0.4295(19) 0.4333(19) 0.3337(15) 0.038(4) Uiso C
C6 0.526(2) 0.325(2) 0.2937(17) 0.055(5) Uiso C
C7 0.2329(18) 0.5133(19) 0.0876(14) 0.035(4) Uiso C
C8 0.344(2) 0.631(2) 0.0418(16) 0.048(5) Uiso C
H2A 0.440 0.043 0.898 0.0676 Uiso H
H2B 0.331 -0.107 0.903 0.0676 Uiso H
H2C 0.265 0.028 0.933 0.0676 Uiso H
H4A -0.243 0.072 0.834 0.0633 Uiso H
H4B -0.289 0.048 0.709 0.0633 Uiso H
H4C -0.200 -0.052 0.751 0.0633 Uiso H
H6A 0.455 0.234 0.267 0.0716 Uiso H
H6B 0.590 0.355 0.236 0.0716 Uiso H
H6C 0.591 0.325 0.354 0.0716 Uiso H
H8A 0.307 0.634 -0.029 0.0540 Uiso H
H8B 0.351 0.724 0.090 0.0540 Uiso H
H8C 0.443 0.609 0.042 0.0540 Uiso H
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Se Se -0.178 2.223 'International Tables Vol. IV Table 2.2B'
N N 0.004 0.003 'International Tables Vol. IV Table 2.2B'
C C 0.002 0.002 'International Tables Vol. IV Table 2.2B'
H H 0.000 0.000 'International Tables Vol. IV Table 2.2B'
loop_
_diffrn_standard_refln_index_h
_diffrn_standard_refln_index_k
_diffrn_standard_refln_index_l
3 2 -1
2 2 -3
-2 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_publ_flag
Se2 Se1 N1 90.8(4) yes
Se1 Se2 N2 91.8(4) yes
Se4 Se3 N3 91.6(4) yes
Se3 Se4 N4 91.6(4) yes
Se6 Se5 N5 89.8(4) yes
Se5 Se6 N6 93.0(5) yes
Se8 Se7 N7 91.2(4) yes
Se7 Se8 N8 91.8(5) yes
Se1 N1 C1 116.5(11) yes
Se2 N2 C1 115.5(10) yes
Se3 N3 C3 114.2(11) yes
Se4 N4 C3 114.2(10) yes
Se5 N5 C5 115.6(11) yes
Se6 N6 C5 112.7(12) yes
Se7 N7 C7 115.3(11) yes
Se8 N8 C7 114.8(12) yes
N1 C1 N2 125.4(14) yes
N1 C1 C2 117.5(15) yes
N2 C1 C2 117.0(14) yes
N3 C3 N4 128.2(13) yes
N3 C3 C4 115.7(14) yes
N4 C3 C4 116.1(13) yes
N5 C5 N6 129.0(15) yes
N5 C5 C6 116.5(15) yes
N6 C5 C6 114.4(15) yes
N7 C7 N8 127.0(15) yes
N7 C7 C8 117.9(14) yes
N8 C7 C8 115.1(15) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Se1 Se2 2.330(2) yes
Se1 N1 1.799(14) yes
Se2 N2 1.798(13) yes
Se3 Se4 2.308(2) yes
Se3 N3 1.787(13) yes
Se4 N4 1.806(12) yes
Se5 Se6 2.330(3) yes
Se5 N5 1.798(13) yes
Se6 N6 1.776(15) yes
Se7 Se8 2.306(3) yes
Se7 N7 1.793(13) yes
Se8 N8 1.779(15) yes
N1 C1 1.35(2) yes
N2 C1 1.36(2) yes
N3 C3 1.36(2) yes
N4 C3 1.32(2) yes
N5 C5 1.32(2) yes
N6 C5 1.36(2) yes
N7 C7 1.32(2) yes
N8 C7 1.35(2) yes
C1 C2 1.45(3) yes
C3 C4 1.48(2) yes
C5 C6 1.52(3) yes
C7 C8 1.52(2) yes
loop_
_geom_contact_atom_site_label_1
_geom_contact_atom_site_label_2
_geom_contact_distance
_geom_contact_site_symmetry_2
_geom_contact_publ_flag
Se1 Se4 3.339(3) 2_556 yes
Se1 Se6 3.666(3) 2_556 yes
Se2 Se5 3.560(3) 2_666 yes
Se6 Se6 3.630(4) 2_566 yes
