#------------------------------------------------------------------------------ #$Date: 2012-02-25 19:56:53 +0200 (Sat, 25 Feb 2012) $ #$Revision: 34398 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/50/01/4500142.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/ # # All data on this site have been placed in the public domain by the # contributors. # data_4500142 loop_ _publ_author_name 'Wang, Yu-Ling' 'Zhang, Na' 'Liu, Qing-Yan' 'Shan, Zeng-Mei' 'Cao, Rong' 'Wang, Ming-Sheng' 'Luo, Jun-Jian' 'Yang, Er-Lei' _publ_section_title ; Diversity of Architecture of Copper(I) Coordination Polymers Constructed of Copper(I) Halides and 4-Methyl-1,2,4-Triazole-3-Thiol (Hmptrz) Ligand: Syntheses, Structures, and Luminescent Properties ; _journal_issue 1 _journal_name_full 'Crystal Growth & Design' _journal_page_first 130 _journal_volume 11 _journal_year 2011 _chemical_formula_moiety 'C3 H4 Cu N3 S' _chemical_formula_sum 'C3 H4 Cu N3 S' _chemical_formula_weight 177.69 _chemical_name_systematic ; ? ; _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 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 109.4000(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 8.8195(11) _cell_length_b 5.0838(6) _cell_length_c 11.7800(15) _cell_measurement_reflns_used 2523 _cell_measurement_temperature 296(2) _cell_measurement_theta_max 29.43 _cell_measurement_theta_min 2.52 _cell_volume 498.19(11) _computing_cell_refinement 'SAINT (Bruker, 2008)' _computing_data_collection 'APEX2 (Bruker, 2008)' _computing_data_reduction 'SAINT (Bruker, 2008)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _diffrn_ambient_temperature 296(2) _diffrn_measured_fraction_theta_full 0.898 _diffrn_measured_fraction_theta_max 0.898 _diffrn_measurement_device_type 'Smart APEXII CCD' _diffrn_measurement_method '\f and \w scans' _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 0.0241 _diffrn_reflns_av_sigmaI/netI 0.0252 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min -16 _diffrn_reflns_number 3580 _diffrn_reflns_theta_full 29.44 _diffrn_reflns_theta_max 29.44 _diffrn_reflns_theta_min 2.52 _exptl_absorpt_coefficient_mu 4.663 _exptl_absorpt_correction_T_max 0.843 _exptl_absorpt_correction_T_min 0.211 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Bruker 2008)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.369 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 352 _exptl_crystal_size_max 0.60 _exptl_crystal_size_mid 0.30 _exptl_crystal_size_min 0.04 _refine_diff_density_max 1.346 _refine_diff_density_min -0.531 _refine_diff_density_rms 0.123 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.008 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 73 _refine_ls_number_reflns 1244 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.008 _refine_ls_R_factor_all 0.0350 _refine_ls_R_factor_gt 0.0330 _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^)+(0.0636P)^2^+0.4970P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0910 _refine_ls_wR_factor_ref 0.0930 _reflns_number_gt 1151 _reflns_number_total 1244 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file cg101018b_si_001.cif _[local]_cod_data_source_block Cu(mptrz) _[local]_cod_cif_authors_sg_H-M P2(1)/n _[local]_cod_cif_authors_sg_Hall -P2yn _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29. '_exptl_absorpt_correction_type' value 'Multi-scan' changed to 'multi-scan' 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 ; _cod_database_code 4500142 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, z-1/2' loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags Cu1 Cu 0.66473(4) 0.00074(5) 0.65884(3) 0.02609(15) Uani 1 1 d . S1 S 0.91942(6) -0.16626(11) 0.72745(5) 0.02069(17) Uani 1 1 d . N1 N 1.1445(2) 0.2768(4) 1.00207(18) 0.0208(4) Uani 1 1 d . C1 C 1.0440(3) 0.0101(4) 0.8484(2) 0.0177(4) Uani 1 1 d . C2 C 1.2546(3) 0.1053(5) 1.0030(2) 0.0220(4) Uani 1 1 d . H2A H 1.3569 0.0996 1.0602 0.026 Uiso 1 1 calc R N2 N 1.0097(2) 0.2211(4) 0.90198(18) 0.0189(4) Uani 1 1 d . N3 N 1.1999(2) -0.0636(4) 0.90915(18) 0.0203(4) Uani 1 1 d . C3 C 1.2923(3) -0.2715(5) 0.8779(3) 0.0285(5) Uani 1 1 d . H3A H 1.3977 -0.2790 0.9372 0.043 Uiso 1 1 calc R H3B H 1.3013 -0.2356 0.8004 0.043 Uiso 1 1 calc R H3C H 1.2389 -0.4369 0.8755 0.043 Uiso 1 1 calc R loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Cu1 0.0210(2) 0.0273(2) 0.0239(2) 0.00310(11) -0.00066(15) -0.00124(10) S1 0.0198(3) 0.0220(3) 0.0152(3) -0.00278(19) -0.0010(2) 0.00040(19) N1 0.0182(9) 0.0238(9) 0.0157(9) -0.0024(7) -0.0005(7) -0.0030(7) C1 0.0153(10) 0.0211(11) 0.0144(11) 0.0018(7) 0.0018(8) -0.0003(7) C2 0.0160(10) 0.0268(11) 0.0183(11) -0.0003(9) -0.0009(8) -0.0015(8) N2 0.0159(8) 0.0202(8) 0.0155(9) -0.0013(7) -0.0014(7) -0.0005(6) N3 0.0159(9) 0.0237(8) 0.0179(9) -0.0011(8) 0.0009(7) 0.0018(7) C3 0.0239(11) 0.0300(12) 0.0310(14) -0.0001(10) 0.0085(10) 0.0065(9) 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' S S 0.1246 0.1234 '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 _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 N2 Cu1 N1 103.29(8) 2_646 4_565 N2 Cu1 S1 113.79(6) 2_646 . N1 Cu1 S1 107.14(6) 4_565 . N2 Cu1 S1 110.30(6) 2_646 2_656 N1 Cu1 S1 98.98(6) 4_565 2_656 S1 Cu1 S1 120.668(19) . 2_656 C1 S1 Cu1 112.29(8) . . C1 S1 Cu1 97.69(8) . 2_646 Cu1 S1 Cu1 90.54(2) . 2_646 C2 N1 N2 107.12(18) . . C2 N1 Cu1 120.17(16) . 4_666 N2 N1 Cu1 130.14(15) . 4_666 N2 C1 N3 108.6(2) . . N2 C1 S1 128.75(18) . . N3 C1 S1 122.59(17) . . N1 C2 N3 110.8(2) . . N1 C2 H2A 124.6 . . N3 C2 H2A 124.6 . . C1 N2 N1 107.47(19) . . C1 N2 Cu1 131.23(16) . 2_656 N1 N2 Cu1 119.05(14) . 2_656 C2 N3 C1 106.00(19) . . C2 N3 C3 126.1(2) . . C1 N3 C3 127.9(2) . . N3 C3 H3A 109.5 . . N3 C3 H3B 109.5 . . H3A C3 H3B 109.5 . . N3 C3 H3C 109.5 . . H3A C3 H3C 109.5 . . H3B C3 H3C 109.5 . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 Cu1 N2 2.0420(19) 2_646 Cu1 N1 2.122(2) 4_565 Cu1 S1 2.2833(7) . Cu1 S1 2.4231(7) 2_656 S1 C1 1.733(2) . S1 Cu1 2.4231(7) 2_646 N1 C2 1.303(3) . N1 N2 1.397(3) . N1 Cu1 2.122(2) 4_666 C1 N2 1.329(3) . C1 N3 1.374(3) . C2 N3 1.356(3) . C2 H2A 0.9300 . N2 Cu1 2.0420(19) 2_656 N3 C3 1.455(3) . C3 H3A 0.9600 . C3 H3B 0.9600 . C3 H3C 0.9600 . 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 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_4 N2 Cu1 S1 C1 -145.04(10) 2_646 . N1 Cu1 S1 C1 101.45(10) 4_565 . S1 Cu1 S1 C1 -10.44(9) 2_656 . N2 Cu1 S1 Cu1 -46.51(6) 2_646 2_646 N1 Cu1 S1 Cu1 -160.02(6) 4_565 2_646 S1 Cu1 S1 Cu1 88.09(4) 2_656 2_646 Cu1 S1 C1 N2 -0.6(2) . . Cu1 S1 C1 N2 -94.3(2) 2_646 . Cu1 S1 C1 N3 175.99(17) . . Cu1 S1 C1 N3 82.2(2) 2_646 . N2 N1 C2 N3 -0.5(3) . . Cu1 N1 C2 N3 163.06(15) 4_666 . N3 C1 N2 N1 -2.5(2) . . S1 C1 N2 N1 174.44(18) . . N3 C1 N2 Cu1 159.83(16) . 2_656 S1 C1 N2 Cu1 -23.2(3) . 2_656 C2 N1 N2 C1 1.9(3) . . Cu1 N1 N2 C1 -159.48(17) 4_666 . C2 N1 N2 Cu1 -162.98(16) . 2_656 Cu1 N1 N2 Cu1 35.7(3) 4_666 2_656 N1 C2 N3 C1 -1.0(3) . . N1 C2 N3 C3 176.5(2) . . N2 C1 N3 C2 2.2(3) . . S1 C1 N3 C2 -174.99(17) . . N2 C1 N3 C3 -175.2(2) . . S1 C1 N3 C3 7.6(4) . .