#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2205053.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] ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _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 _[local]_cod_cif_authors_sg_H-M 'P 21/c' _cod_depositor_comments ; The following automatic conversions were performed: '_geom_angle_publ_flag' value 'No' changed to 'no' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (2 times). '_geom_angle_publ_flag' value 'Yes' changed to 'yes' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (3 times). Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2205053 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_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_ _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_ _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 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 ?