#------------------------------------------------------------------------------ #$Date: 2011-09-10 06:16:28 +0300 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/2007791.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_2007791 loop_ _publ_author_name 'Suenaga, Y.' 'Kuroda-Sowa, T.' 'Munakata, M.' 'Maekawa, M.' 'Morimoto, H.' _publ_section_title ; A Linear-Chain Copper(I) Coordination Polymer with Hexakis(methylthio)benzene ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1566 _journal_page_last 1569 _journal_volume 54 _journal_year 1998 _chemical_formula_iupac '[Cu(C12 H18 S6)]P F6' _chemical_formula_moiety 'C12 H18 Cu1 S6 P1 F6' _chemical_formula_sum 'C12 H18 Cu F6 P S6' _chemical_formula_weight 563.1 _chemical_name_systematic 'hexamethylthiobenzenecopper(I) hexafluorophosphate' _space_group_IT_number 87 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall '-I 4' _symmetry_space_group_name_H-M 'I 4/m' _audit_creation_method 'from TEXRAY.INF file' _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.901(2) _cell_length_b 10.901(2) _cell_length_c 17.403(2) _cell_measurement_reflns_used 25 _cell_measurement_temperature 296.2 _cell_measurement_theta_max 16.0 _cell_measurement_theta_min 13.6 _cell_volume 2068.0(6) _computing_cell_refinement 'Rigaku/AFC Diffractometer Control Software' _computing_data_collection 'Rigaku/AFC Diffractometer Control Software (Rigaku Corporation, 1991)' _computing_data_reduction 'TEXSAN (Molecular Structure Corporation, 1985)' _computing_publication_material TEXSAN _computing_structure_refinement TEXSAN _computing_structure_solution 'SAPI91 (Fan, 1991)' _diffrn_ambient_temperature 296.2 _diffrn_measurement_device 'Rigaku AFC7R' _diffrn_measurement_method \w-2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_type 'Mo K\a' _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.0181 _diffrn_reflns_av_sigmaI/netI 0.000 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 22 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1357 _diffrn_reflns_reduction_process 'Lp corrections applied' _diffrn_reflns_theta_max 27.5 _diffrn_reflns_theta_min 0.00 _diffrn_standards_decay_% 0.7 _diffrn_standards_interval_count 150 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.787 _exptl_absorpt_correction_type none _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.809 _exptl_crystal_density_meas 'not measured' _exptl_crystal_description prismatic _exptl_crystal_F_000 1136.00 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.41 _refine_diff_density_min -0.40 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_obs 1.310 _refine_ls_hydrogen_treatment 'H atoms riding' _refine_ls_matrix_type full _refine_ls_number_constraints 4 _refine_ls_number_parameters 66 _refine_ls_number_reflns 908 _refine_ls_number_restraints 0 _refine_ls_R_factor_obs 0.0310 _refine_ls_shift/esd_max <0.001 _refine_ls_shift/esd_mean 0.0000 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme 'w = 1/[\s^2^(Fo) + 0.00022|Fo|^2^]' _refine_ls_wR_factor_obs 0.0400 _reflns_number_observed 908 _reflns_number_total 1232 _reflns_observed_criterion >3.0sigma(I) _[local]_cod_data_source_file cf1226.cif _[local]_cod_data_source_block 1 _[local]_cod_cif_authors_sg_H-M 'I 4/m ' _[local]_cod_chemical_formula_sum_orig 'C12 H18 Cu1 F6 P1 S6' _cod_original_cell_volume 2068.1(7) _cod_database_code 2007791 loop_ _symmetry_equiv_pos_as_xyz ' +x, +y, +z' ' -x, -y, +z' ' -y, +x, +z' ' +y, -x, +z' ' -x, -y, -z' ' +x, +y, -z' ' +y, -x, -z' ' -y, +x, -z' '1/2+x, 1/2+y, 1/2+z' '1/2-x, 1/2-y, 1/2+z' '1/2-y, 1/2+x, 1/2+z' '1/2+y, 1/2-x, 1/2+z' '1/2-x, 1/2-y, 1/2-z' '1/2+x, 1/2+y, 1/2-z' '1/2+y, 1/2-x, 1/2-z' '1/2-y, 1/2+x, 1/2-z' 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 0.0451(3) 0.0451 .0115(3) .0000 .0000 .0000 S1 .0354(4) .0500(5) .0135(3) -.0057(3) -.0023(3) -.0034(3) S2 0.0367(6) .0726(9) .0248(5) -.0151(6) .0000 .0000 P1 0.0810(10) 0.0807 0.0440(10) 0.0000 .0000 .0000 F1 0.092(2) 0.0922 0.048(3) 0.0000 .0000 .0000 F2 0.081(2) 0.174(3) .093(2) .021(2) .004(2) -.045(2) F3 0.163(4) 0.1625 0.042(3) 0.0000 .0000 .0000 C1 0.0300(10) 0.0380(10) .0120(10) .0000(10) -.0015(10) -.0010(10) C2 0.029(2) 0.038(2) 0.019(2) -.004(2) .0000 .0000 C3 0.049(2) 0.094(3) .033(2) .023(2) -.009(2) -.006(2) C4 0.077(4) 0.070(4) 0.078(4) -0.013(3) .0000 .0000 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 Cu1 0.5000 0.0000 0.2500 0.03390(10) Uani S1 0.63819(7) 0.05881(7) 0.15802(4) 0.0330(2) Uani S2 0.76070(10) 0.12960(10) 0.0000 0.0447(3) Uani P1 1.0000 0.0000 0.33470(10) 0.0683(4) Uani F1 1.0000 0.0000 0.2432(3) 0.0776(9) Uani F2 0.8592(3) 0.0350(3) 0.3336(2) 0.1160(10) Uani F3 1.0000 0.0000 0.4236(3) 0.1220(10) Uani C1 0.5587(2) 0.0259(3) 0.07020(10) 0.0265(7) Uani C2 0.6164(4) 0.0538(4) 0.0000 0.0290(10) Uani C3 0.7446(3) -0.0691(4) 0.1603(2) 0.0590(10) Uani C4 0.7075(6) 0.2855(6) 0.0000 0.075(2) Uani H1 0.7007 -0.1421 0.1601 0.0612 Uiso H2 0.7791 -0.0623 0.2107 0.0612 Uiso H3 0.8006 -0.0567 0.1199 0.0612 Uiso H4 0.6606 0.3071 0.0430 0.0612 Uiso H5 0.7847 0.3428 0.0000 0.0612 Uiso loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cu 0.320 1.265 ;International Tables for X-ray Crystallography (Vol. IV) ; S 0.125 0.123 ;International Tables for X-ray Crystallography (Vol. IV) ; P 0.102 0.094 ;International Tables for X-ray Crystallography (Vol. IV) ; F 0.017 0.010 ;International Tables for X-ray Crystallography (Vol. IV) ; C 0.003 0.002 ;International Tables for X-ray Crystallography (Vol. IV) ; H 0.000 0.000 ;International Tables for X-ray Crystallography (Vol. IV) ; loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 0 2 0 0 2 2 -1 2 1 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 S1 Cu1 S1 . 15_555 119.26(2) yes S1 Cu1 S1 . 16_545 119.26(2) no S1 Cu1 S1 . 2_655 91.29(3) yes S1 Cu1 S1 15_555 16_545 91.29(3) no S1 Cu1 S1 15_555 2_655 119.26(2) no S1 Cu1 S1 16_545 2_655 119.26(2) no Cu1 S1 C1 . . 102.82(9) yes Cu1 S1 C3 . . 101.00(10) yes C1 S1 C3 . . 100.00(10) yes C2 S2 C4 . . 98.9(3) yes F1 P1 F2 . . 89.30(10) no F1 P1 F2 . 3_645 89.30(10) no F1 P1 F2 . 4_665 89.30(10) no F1 P1 F2 . 2_755 89.30(10) no F1 P1 F3 . . 180.0 no F2 P1 F2 . 3_645 89.991(7) no F2 P1 F2 . 4_665 89.991(7) no F2 P1 F2 . 2_755 178.6(3) no F2 P1 F3 . . 90.70(10) no F2 P1 F2 3_645 4_665 178.6(3) no F2 P1 F2 3_645 2_755 89.991(7) no F2 P1 F3 3_645 . 90.70(10) no F2 P1 F2 4_665 2_755 89.991(7) no F2 P1 F3 4_665 . 90.70(10) no F2 P1 F3 2_755 . 90.70(10) no S1 C1 C1 . 2_655 121.52(9) yes S1 C1 C2 . . 118.7(2) yes C1 C1 C2 2_655 . 119.8(2) yes S2 C2 C1 . . 119.8(2) yes S2 C2 C1 . 6_555 119.8(2) no C1 C2 C1 . 6_555 120.4(4) yes S1 C3 H1 . . 109.2(3) no S1 C3 H2 . . 102.2(3) no S1 C3 H3 . . 106.8(3) no H1 C3 H2 . . 105.7(4) no H1 C3 H3 . . 117.1(4) no H2 C3 H3 . . 114.8(4) no S2 C4 H4 . . 114.5(4) no S2 C4 H4 . 6_555 114.5(4) no S2 C4 H5 . . 107.7(5) no H4 C4 H4 . 6_555 106.1(7) no H4 C4 H5 . . 106.8(5) no H4 C4 H5 6_555 . 106.8(5) no 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 S1 . 2.2897(7) yes Cu1 S1 15_555 2.2897(7) no Cu1 S1 16_545 2.2897(7) no Cu1 S1 2_655 2.2897(7) no S1 C1 . 1.794(3) yes S1 C3 . 1.814(4) yes S2 C2 . 1.777(4) yes S2 C4 . 1.796(7) yes P1 F1 . 1.593(5) no P1 F2 . 1.582(3) no P1 F2 3_645 1.582(3) no P1 F2 4_665 1.582(3) no P1 F2 2_755 1.582(3) no P1 F3 . 1.546(6) no C1 C1 2_655 1.398(5) yes C1 C2 . 1.407(3) yes C3 H1 . 0.929 no C3 H2 . 0.958 no C3 H3 . 0.941 no C4 H4 . 0.937 no C4 H4 6_555 0.937 no C4 H5 . 1.048 no