#------------------------------------------------------------------------------
#$Date: 2015-07-23 06:54:04 +0300 (Thu, 23 Jul 2015) $
#$Revision: 3607 $
#$URL: svn://www.crystallography.net/cod-tools/tests/inputs/2205053-molecule.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_2205053
loop_
_publ_author_name
'Ivashkevich, Ludmila S.'
'Lyakhov, Alexander S.'
'Gaponik, Pavel N.'
'Degtyarik, Michail M.'
_publ_section_title
;
An X-ray powder diffraction study of
catena-poly[[bis(1-methyl-1H-tetrazole-\kN^4^)copper(II)]-di-\m-bromo]
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica, Section E'
_journal_page_first              m394
_journal_page_last               m396
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Cu Br2 (C4 H8 N8)2]'
_chemical_formula_moiety         'C4 H8 Br2 Cu N8'
_chemical_formula_structural     'C4 H8 Br2 Cu N8'
_chemical_formula_sum            'C4 H8 Br2 Cu N8'
_chemical_formula_weight         391.53
_chemical_name_systematic
;
catena-poly[[bis(1-methyl-1H-tetrazole-\kN^4^)copper(II)]-di-\m-bromo]
;
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 21/c'
_cell_angle_alpha                90
_cell_angle_beta                 105.444(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   11.0319(5)
_cell_length_b                   6.8524(4)
_cell_length_c                   7.7018(4)
_cell_measurement_temperature    293
_cell_volume                     561.20(5)
_computing_cell_refinement       'FULLPROF (Rodrigues-Carvajal, 2001)'
_computing_data_collection       'local program'
_computing_data_reduction        'local program'
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 1999) and PLATON (Spek, 2003)
;
_computing_publication_material  FULLPROF
_computing_structure_refinement  'FULLPROF (Rodrigues-Carvajal, 2001)'
_computing_structure_solution    'EXPO (Altomare et al, 1999)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'HZG-4A (Carl Zeiss, Jena)'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  'Ni filtered'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_exptl_absorpt_coefficient_mu    10.983
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    2.317
_refine_ls_goodness_of_fit_all   1.23
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     44
_refine_ls_number_restraints     17
_refine_ls_shift/su_max          0.016
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_[local]_cod_data_source_file    dn6190.cif
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,1/2+y,1/2-z
-x,-y,-z
x,1/2-y,1/2+z
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.6763 1.2805 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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_occupancy
Cu 0.00000 0.00000 0.00000 0.034(3) Uiso 1.0
Br 0.0933(2) 0.2051(6) 0.2589(5) 0.0173(16) Uiso 1.0
N1 0.3146(9) -0.3913(13) 0.115(4) 0.061(5) Uiso 1.0
N2 0.3542(11) -0.2229(13) 0.055(3) 0.061(5) Uiso 1.0
N3 0.2804(9) -0.0756(14) 0.035(4) 0.061(5) Uiso 1.0
N4 0.1702(9) -0.1519(13) 0.052(4) 0.061(5) Uiso 1.0
C5 0.1947(9) -0.3381(15) 0.077(5) 0.061(5) Uiso 1.0
C6 0.3781(13) -0.5829(15) 0.142(4) 0.061(5) Uiso 1.0
H5 0.1309 -0.4294 0.0679 0.073 Uiso 1.0
H6A 0.4673 -0.5644 0.16740 0.092 Uiso 1.0
H6B 0.3495 -0.6602 0.0348 0.092 Uiso 1.0
H6C 0.3587 -0.6488 0.2412 0.092 Uiso 1.0
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cu Br . 2.432(4) yes
Cu Br 2_545 3.101(4) yes
Cu N4 . 2.090(13) yes
N1 N2 . 1.356(18) yes
N1 C5 . 1.33(2) yes
N1 C6 . 1.477(16) yes
N2 N3 . 1.280(16) yes
N3 N4 . 1.361(18) yes
N4 C5 . 1.308(15) yes
C5 H5 . 0.93 ?
C6 H6A . 0.96 ?
C6 H6B . 0.96 ?
C6 H6C . 0.96 ?
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
N2 N1 C5 . 94.9(17) yes
N2 N1 C6 . 128.4(16) yes
C5 N1 C6 . 133.0(19) yes
N1 N2 N3 . 117.3(16) yes
N2 N3 N4 . 104.0(16) yes
Cu N4 N3 . 124.7(11) No
Cu N4 C5 . 130.9(12) No
N3 N4 C5 . 103.5(15) yes
N1 C5 N4 . 117.1(17) yes
N1 C6 H6A . 109.4 ?
N1 C6 H6B . 109.4 ?
N1 C6 H6C . 109.4 ?
N4 Cu Br . 88.1(7) Yes
N4 Cu Br 2_545 89.1(6) Yes
Br Cu Br 2_545 91.2(2) Yes
