#------------------------------------------------------------------------------ #$Date: 2013-12-28 15:58:47 +0200 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/53/2015361.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_2015361 loop_ _publ_author_name 'Lyakhov, Alexander S.' 'Serebryanskaya, Tatiyana V.' 'Gaponik, Pavel N.' 'Voitekhovich, Sergei V.' 'Ivashkevich, Ludmila S.' _publ_section_title ;Bis(1-methyl-1H-tetrazol-5-yl)diazene and two its copper(I) chloride complexes poly[[[\m-1,2-bis(1-methyl-1H-tetrazol-5-yl)diazene-\k^4^N',N^4^:N,N^4'^]dicopper(I)]-di-\m-chloro] and catena-poly[[chlorocopper(I)]-\m-1,2-bis(1-methyl-1H-tetrazol-5-yl)diazene-\k^4^N',N^4^:N,N^4'^] ; _journal_coeditor_code GD3013 _journal_issue 6 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first m223 _journal_page_last m226 _journal_volume 62 _journal_year 2006 _chemical_formula_iupac '[Cu Cl (C4 H6 N10)]' _chemical_formula_moiety 'C4 H6 Cl Cu N10' _chemical_formula_sum 'C4 H6 Cl Cu N10' _chemical_formula_weight 293.18 _chemical_name_systematic ; catena-poly[[chlorocopper(I)]-\m-1,2-bis(1-methyl-1H-tetrazol-5-yl)diazene- \k^4^N',N^4^:N,N^4'^]] ; _space_group_IT_number 13 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yc' _symmetry_space_group_name_H-M 'P 1 2/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 105.462(19) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 8.528(2) _cell_length_b 6.2456(13) _cell_length_c 10.059(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 292(2) _cell_measurement_theta_max 18.9 _cell_measurement_theta_min 15.0 _cell_volume 516.4(2) _computing_cell_refinement 'R3m Software' _computing_data_collection 'R3m Software (Nicolet, 1980)' _computing_data_reduction 'R3m Software' _computing_molecular_graphics 'ORTEP-3 for Windows (Farrugia, 1997) and PLATON (Spek, 2003)' _computing_publication_material 'SHELXL97 and PLATON' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SIR97 (Altomare et al., 1999)' _diffrn_ambient_temperature 292(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Nicolet R3m four-circle diffractometer' _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0131 _diffrn_reflns_av_sigmaI/netI 0.0166 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 1607 _diffrn_reflns_theta_full 30.06 _diffrn_reflns_theta_max 30.06 _diffrn_reflns_theta_min 2.48 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 100 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 2.364 _exptl_absorpt_correction_T_max 0.655 _exptl_absorpt_correction_T_min 0.485 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North et al., 1968)' _exptl_crystal_colour black _exptl_crystal_density_diffrn 1.886 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 292 _exptl_crystal_size_max 0.34 _exptl_crystal_size_mid 0.24 _exptl_crystal_size_min 0.18 _refine_diff_density_max 0.852 _refine_diff_density_min -0.746 _refine_ls_extinction_coef 0.014(3) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL97 _refine_ls_goodness_of_fit_ref 1.065 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 76 _refine_ls_number_reflns 1517 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.065 _refine_ls_R_factor_all 0.0579 _refine_ls_R_factor_gt 0.0457 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0532P)^2^+0.4842P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1174 _refine_ls_wR_factor_ref 0.1270 _reflns_number_gt 1191 _reflns_number_total 1517 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file gd3013.cif _[local]_cod_data_source_block III _[local]_cod_cif_authors_sg_H-M 'P 2/c' _cod_depositor_comments ; The following automatic conversions were performed: '_geom_bond_publ_flag' value 'Y' changed to 'y' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (10 times). '_geom_angle_publ_flag' value 'Y' changed to 'y' 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 The following automatic conversions were performed: '_geom_bond_publ_flag' value 'Y' changed to 'y' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (10 times). '_geom_angle_publ_flag' value 'Y' changed to 'y' 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_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_cell_volume 516.38(19) _cod_database_code 2015361 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z+1/2' '-x, -y, -z' 'x, -y, z-1/2' loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy Cu Cu1 1.0000 0.22216(9) 0.7500 0.0869(4) Uani d S 1 Cl Cl1 1.0000 0.56720(16) 0.7500 0.0695(4) Uani d S 1 N N1 0.7046(3) -0.2175(4) 0.5122(2) 0.0488(5) Uani d . 1 N N2 0.6129(3) -0.1853(5) 0.5996(3) 0.0643(7) Uani d . 1 N N3 0.6772(3) -0.0283(5) 0.6807(3) 0.0616(7) Uani d . 1 N N4 0.8116(3) 0.0435(4) 0.6468(2) 0.0442(5) Uani d . 1 C C5 0.8261(3) -0.0766(4) 0.5430(2) 0.0384(5) Uani d . 1 C C6 0.6765(5) -0.3960(6) 0.4155(4) 0.0717(10) Uani d . 1 H H6A 0.7008 -0.3524 0.3317 0.108 Uiso calc R 1 H H6B 0.5647 -0.4397 0.3958 0.108 Uiso calc R 1 H H6C 0.7455 -0.5137 0.4555 0.108 Uiso calc R 1 N N7 0.9468(2) -0.0702(3) 0.47406(19) 0.0372(4) Uani d . 1 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 Cu1 0.0819(5) 0.0302(3) 0.1157(6) 0.000 -0.0310(4) 0.000 Cl1 0.1066(10) 0.0303(4) 0.0620(6) 0.000 0.0058(6) 0.000 N1 0.0475(11) 0.0527(13) 0.0458(11) -0.0192(10) 0.0118(9) -0.0022(9) N2 0.0523(14) 0.0793(19) 0.0663(16) -0.0237(14) 0.0244(12) -0.0083(14) N3 0.0554(14) 0.0680(17) 0.0685(16) -0.0120(13) 0.0290(12) -0.0096(14) N4 0.0437(11) 0.0427(11) 0.0470(11) -0.0043(9) 0.0133(8) -0.0014(9) C5 0.0402(11) 0.0364(11) 0.0367(10) -0.0090(9) 0.0069(8) 0.0026(8) C6 0.081(2) 0.070(2) 0.0648(19) -0.0423(19) 0.0201(17) -0.0218(16) N7 0.0425(10) 0.0338(9) 0.0335(8) -0.0100(8) 0.0071(7) 0.0004(7) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cu Cu 0.3201 1.2651 '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_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag N4 Cu1 N4 2_756 . 112.31(14) ? N4 Cu1 Cl1 2_756 . 123.85(7) ? N4 Cu1 Cl1 . . 123.85(7) ? N4 Cu1 N7 2_756 3_756 86.82(8) ? N4 Cu1 N7 . 3_756 69.39(7) ? Cl1 Cu1 N7 . 3_756 111.45(4) ? N4 Cu1 N7 2_756 4_556 69.39(8) ? N4 Cu1 N7 . 4_556 86.82(8) ? Cl1 Cu1 N7 . 4_556 111.45(4) ? N7 Cu1 N7 3_756 4_556 137.09(9) ? C5 N1 N2 . . 107.6(2) ? C5 N1 C6 . . 129.9(2) ? N2 N1 C6 . . 122.2(2) ? N3 N2 N1 . . 107.6(2) ? N2 N3 N4 . . 109.6(2) ? C5 N4 N3 . . 106.0(2) ? C5 N4 Cu1 . . 119.73(17) ? N3 N4 Cu1 . . 131.96(18) ? N4 C5 N1 . . 109.2(2) ? N4 C5 N7 . . 128.2(2) y N1 C5 N7 . . 122.5(2) y N1 C6 H6A . . 109.5 ? N1 C6 H6B . . 109.5 ? H6A C6 H6B . . 109.5 ? N1 C6 H6C . . 109.5 ? H6A C6 H6C . . 109.5 ? H6B C6 H6C . . 109.5 ? N7 N7 C5 3_756 . 111.0(2) y 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 Cu1 N4 2_756 2.004(2) ? Cu1 N4 . 2.004(2) y Cu1 Cl1 . 2.1550(12) y Cu1 N7 3_756 2.594(2) y Cu1 N7 4_556 2.594(2) ? N1 C5 . 1.331(3) y N1 N2 . 1.339(4) y N1 C6 . 1.457(4) ? N2 N3 . 1.299(4) y N3 N4 . 1.356(3) y N4 C5 . 1.318(3) y C5 N7 . 1.387(3) y C6 H6A . 0.9600 ? C6 H6B . 0.9600 ? C6 H6C . 0.9600 ? N7 N7 3_756 1.270(4) y 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_site_symmetry_1 _geom_torsion_site_symmetry_4 _geom_torsion C5 N1 N2 N3 . . 0.3(4) C6 N1 N2 N3 . . 173.8(3) N1 N2 N3 N4 . . 0.0(4) N2 N3 N4 C5 . . -0.2(4) N2 N3 N4 Cu1 . . -162.2(2) N4 Cu1 N4 C5 2_756 . -66.03(19) Cl1 Cu1 N4 C5 . . 113.97(19) N7 Cu1 N4 C5 3_756 . 11.36(18) N7 Cu1 N4 C5 4_556 . -132.2(2) N4 Cu1 N4 N3 2_756 . 93.9(3) Cl1 Cu1 N4 N3 . . -86.1(3) N7 Cu1 N4 N3 3_756 . 171.3(3) N7 Cu1 N4 N3 4_556 . 27.7(3) N3 N4 C5 N1 . . 0.4(3) Cu1 N4 C5 N1 . . 165.05(18) N3 N4 C5 N7 . . -178.1(2) Cu1 N4 C5 N7 . . -13.5(4) N2 N1 C5 N4 . . -0.5(3) C6 N1 C5 N4 . . -173.3(3) N2 N1 C5 N7 . . 178.2(2) C6 N1 C5 N7 . . 5.3(5) N4 C5 N7 N7 . 3_756 1.5(4) N1 C5 N7 N7 . 3_756 -176.8(3) _journal_paper_doi 10.1107/S0108270106013199