#------------------------------------------------------------------------------ #$Date: 2013-12-29 13:49:26 +0200 (Sun, 29 Dec 2013) $ #$Revision: 91935 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/50/01/4500143.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_4500143 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_sum 'C3 H5 Cu I N3 S' _chemical_formula_weight 305.60 _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 96.792(8) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 5.871(3) _cell_length_b 13.107(6) _cell_length_c 10.051(5) _cell_measurement_temperature 293(2) _cell_volume 768.0(7) _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 293(2) _diffrn_measured_fraction_theta_full 0.960 _diffrn_measured_fraction_theta_max 0.960 _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 0.0245 _diffrn_reflns_av_sigmaI/netI 0.0201 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 15 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 5500 _diffrn_reflns_theta_full 27.44 _diffrn_reflns_theta_max 27.44 _diffrn_reflns_theta_min 2.57 _exptl_absorpt_coefficient_mu 7.051 _exptl_absorpt_correction_T_max 0.710 _exptl_absorpt_correction_T_min 0.510 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Bruker 2008)' _exptl_crystal_colour 'pale brown' _exptl_crystal_density_diffrn 2.643 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Prism _exptl_crystal_F_000 568 _exptl_crystal_size_max 0.25 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.08 _refine_diff_density_max 3.461 _refine_diff_density_min -3.382 _refine_diff_density_rms 0.965 _refine_ls_extinction_coef 0.041(5) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.079 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 83 _refine_ls_number_reflns 1685 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.079 _refine_ls_R_factor_all 0.0695 _refine_ls_R_factor_gt 0.0525 _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^)+(0.1479P)^2^+2.9131P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1284 _refine_ls_wR_factor_ref 0.1908 _reflns_number_gt 1597 _reflns_number_total 1685 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file cg101018b_si_001.cif _[local]_cod_data_source_block Cu(Hmptrz)I _[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_original_cell_volume 768.0(6) _cod_database_code 4500143 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 0.24515(18) 0.49878(8) 1.01422(10) 0.0385(4) Uani 1 1 d . I1 I -0.01813(7) 0.41130(4) 0.81228(4) 0.0313(4) Uani 1 1 d . S1 S 0.4835(3) 0.62634(13) 0.91677(17) 0.0290(5) Uani 1 1 d . N1 N 0.3262(17) 0.5716(7) 0.5343(8) 0.051(2) Uani 1 1 d . N2 N 0.4574(13) 0.5623(6) 0.6546(7) 0.0380(15) Uani 1 1 d . H2 H 0.5802 0.5261 0.6664 0.046 Uiso 1 1 calc R N3 N 0.1841(11) 0.6593(5) 0.6919(7) 0.0312(13) Uani 1 1 d . C1 C 0.3770(13) 0.6147(5) 0.7518(7) 0.0282(13) Uani 1 1 d . C2 C 0.1593(16) 0.6310(7) 0.5606(8) 0.0418(18) Uani 1 1 d . H2A H 0.0387 0.6514 0.4979 0.050 Uiso 1 1 calc R C3 C 0.0261(14) 0.7230(7) 0.7579(10) 0.0404(18) Uani 1 1 d . H3A H 0.0840 0.7311 0.8507 0.061 Uiso 1 1 calc R H3B H -0.1218 0.6909 0.7509 0.061 Uiso 1 1 calc R H3C H 0.0124 0.7886 0.7154 0.061 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 0.0379(6) 0.0461(7) 0.0302(6) -0.0029(4) -0.0011(4) 0.0029(4) I1 0.0283(4) 0.0375(5) 0.0273(4) -0.00756(15) -0.0002(2) -0.00203(14) S1 0.0308(9) 0.0309(9) 0.0246(8) -0.0021(6) 0.0006(6) -0.0005(6) N1 0.061(5) 0.064(5) 0.025(3) -0.006(3) -0.006(3) 0.024(4) N2 0.040(4) 0.047(3) 0.026(3) -0.001(3) -0.003(3) 0.018(3) N3 0.032(3) 0.029(3) 0.032(3) 0.003(2) 0.001(2) 0.005(2) C1 0.031(3) 0.026(3) 0.028(3) 0.004(3) 0.002(3) 0.001(3) C2 0.044(4) 0.046(4) 0.033(4) 0.004(3) -0.005(3) 0.015(4) C3 0.034(4) 0.040(4) 0.049(5) -0.001(3) 0.012(3) 0.009(3) 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' Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 '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 S1 Cu1 S1 101.28(7) 3_667 . S1 Cu1 I1 120.36(6) 3_667 3_567 S1 Cu1 I1 108.68(6) . 3_567 S1 Cu1 I1 103.80(6) 3_667 . S1 Cu1 I1 107.22(6) . . I1 Cu1 I1 114.16(5) 3_567 . S1 Cu1 Cu1 132.95(8) 3_667 3_567 S1 Cu1 Cu1 124.52(7) . 3_567 I1 Cu1 Cu1 58.12(4) 3_567 3_567 I1 Cu1 Cu1 56.04(4) . 3_567 S1 Cu1 Cu1 52.44(6) 3_667 3_667 S1 Cu1 Cu1 48.84(5) . 3_667 I1 Cu1 Cu1 130.31(6) 3_567 3_667 I1 Cu1 Cu1 114.99(6) . 3_667 Cu1 Cu1 Cu1 168.88(8) 3_567 3_667 Cu1 I1 Cu1 65.84(5) 3_567 . C1 S1 Cu1 112.6(3) . 3_667 C1 S1 Cu1 99.6(3) . . Cu1 S1 Cu1 78.72(7) 3_667 . C2 N1 N2 103.5(7) . . C1 N2 N1 113.3(7) . . C1 N2 H2 123.3 . . N1 N2 H2 123.3 . . C1 N3 C2 107.6(6) . . C1 N3 C3 126.0(7) . . C2 N3 C3 126.4(7) . . N2 C1 N3 104.4(6) . . N2 C1 S1 129.8(6) . . N3 C1 S1 125.8(6) . . N1 C2 N3 111.3(7) . . N1 C2 H2A 124.4 . . N3 C2 H2A 124.4 . . 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 S1 2.334(2) 3_667 Cu1 S1 2.457(2) . Cu1 I1 2.5994(13) 3_567 Cu1 I1 2.6611(13) . Cu1 Cu1 2.859(2) 3_567 Cu1 Cu1 3.040(2) 3_667 I1 Cu1 2.5994(13) 3_567 S1 C1 1.708(7) . S1 Cu1 2.334(2) 3_667 N1 C2 1.304(12) . N1 N2 1.360(11) . N2 C1 1.326(10) . N2 H2 0.8600 . N3 C1 1.351(9) . N3 C2 1.361(11) . N3 C3 1.464(10) . C2 H2A 0.9300 . C3 H3A 0.9600 . C3 H3B 0.9600 . C3 H3C 0.9600 . loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_site_symmetry_A N2 H2 N1 0.86 2.50 2.978(10) 115.5 3_666 _journal_paper_doi 10.1021/cg101018b