Ms No. CGXXXXXX (Article) _publ_requested_journal 'CRYSTAL GROWTH & DESIGN' _publ_section_title ; {[Cd(bpo)(SCN)2]¡¤CH3CN}n: Novel Three-dimensional (3D) Non-interpenetrated Channel-like Open Framework with Porous Properties ; _publ_contact_author ; Xian-He Bu Department of Chemistry, Nankai University, Tianjin 300071,China ; _publ_contact_author_email 'buxh@nankai.edu.cn' data_1 _audit_creation_method SHELXL-97 _chemical_name_systematic ; ? ; _chemical_name_common ? _chemical_melting_point ? _chemical_formula_moiety ? _chemical_formula_sum 'C16 H11 Cd N7 O S2' _chemical_formula_weight 493.84 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' 'Cd' 'Cd' -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _symmetry_cell_setting Monoclinic _symmetry_space_group_name_H-M P2(1)/c loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -y-1/2, z-1/2' _cell_length_a 7.680(2) _cell_length_b 10.029(3) _cell_length_c 25.786(7) _cell_angle_alpha 90.00 _cell_angle_beta 93.779(5) _cell_angle_gamma 90.00 _cell_volume 1981.8(9) _cell_formula_units_Z 4 _cell_measurement_temperature 293(2) _cell_measurement_reflns_used ? _cell_measurement_theta_min ? _cell_measurement_theta_max ? _exptl_crystal_description ? _exptl_crystal_colour ? _exptl_crystal_size_max 0.30 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.15 _exptl_crystal_density_meas ? _exptl_crystal_density_diffrn 1.655 _exptl_crystal_density_method 'not measured' _exptl_crystal_F_000 976 _exptl_absorpt_coefficient_mu 1.333 _exptl_absorpt_correction_type MULTI-SCAN _exptl_absorpt_correction_T_min 0.6905 _exptl_absorpt_correction_T_max 0.8251 _exptl_absorpt_process_details SADABS _exptl_special_details ; ? ; _diffrn_ambient_temperature 293(2) _diffrn_radiation_wavelength 0.71073 _diffrn_radiation_type MoK\a _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_monochromator graphite _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_detector_area_resol_mean ? _diffrn_standards_number ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_decay_% ? _diffrn_reflns_number 7841 _diffrn_reflns_av_R_equivalents 0.0394 _diffrn_reflns_av_sigmaI/netI 0.0568 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_h_max 9 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_l_min -26 _diffrn_reflns_limit_l_max 30 _diffrn_reflns_theta_min 1.58 _diffrn_reflns_theta_max 25.03 _reflns_number_total 3440 _reflns_number_gt 2323 _reflns_threshold_expression >2sigma(I) _computing_data_collection 'Bruker SMART' _computing_cell_refinement 'Bruker SMART' _computing_data_reduction 'Bruker SHELXTL' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1990)' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _refine_special_details ; Refinement of F^2^ against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F^2^, conventional R-factors R are based on F, with F set to zero for negative F^2^. The threshold expression of F^2^ > 2sigma(F^2^) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F^2^ are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger. ; _refine_ls_structure_factor_coef Fsqd _refine_ls_matrix_type full _refine_ls_weighting_scheme calc _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0450P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _atom_sites_solution_hydrogens geom _refine_ls_hydrogen_treatment mixed _refine_ls_extinction_method SHELXL _refine_ls_extinction_coef 0.00057(19) _refine_ls_extinction_expression 'Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^' _refine_ls_number_reflns 3440 _refine_ls_number_parameters 230 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0677 _refine_ls_R_factor_gt 0.0387 _refine_ls_wR_factor_ref 0.0968 _refine_ls_wR_factor_gt 0.0888 _refine_ls_goodness_of_fit_ref 1.003 _refine_ls_restrained_S_all 1.003 _refine_ls_shift/su_max 0.005 _refine_ls_shift/su_mean 0.000 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 _atom_site_disorder_assembly _atom_site_disorder_group Cd1 Cd 0.26528(5) 0.74185(3) 0.238482(14) 0.03375(15) Uani 1 1 d . . . O1 O 0.7683(5) 0.6168(3) 0.48831(12) 0.0361(8) Uani 1 1 d . . . N1 N 0.4222(5) 0.6679(4) 0.31487(15) 0.0338(10) Uani 1 1 d . . . N2 N 0.6650(6) 0.4132(4) 0.47482(15) 0.0400(11) Uani 1 1 d . . . N3 N 0.7617(6) 0.4159(4) 0.52293(15) 0.0404(12) Uani 1 1 d . . . N4 N 1.1180(6) 0.6823(4) 0.66091(15) 0.0377(11) Uani 1 1 d . . . C1 C 0.4060(7) 0.5433(5) 0.33138(19) 0.0359(13) Uani 1 1 d . . . H1A H 0.3364 0.4849 0.3111 0.043 Uiso 1 1 calc R . . C2 C 0.4867(7) 0.4965(5) 0.37677(19) 0.0349(13) Uani 1 1 d . . . H2A H 0.4719 0.4083 0.3867 0.042 Uiso 1 1 calc R . . C3 C 0.5904(7) 0.5817(5) 0.40779(18) 0.0320(12) Uani 1 1 d . . . C4 C 0.6125(7) 0.7104(5) 0.3903(2) 0.0412(14) Uani 1 1 d . . . H4A H 0.6840 0.7697 0.4095 0.049 Uiso 1 1 calc R . . C5 C 0.5273(7) 0.7499(5) 0.3442(2) 0.0433(13) Uani 1 1 d . . . H5A H 0.5429 0.8367 0.3328 0.052 Uiso 1 1 calc R . . C6 C 0.6710(7) 0.5329(5) 0.45620(18) 0.0331(12) Uani 1 1 d . . . C7 C 0.8202(7) 0.5357(5) 0.52918(19) 0.0330(12) Uani 1 1 d . . . C8 C 0.9251(7) 0.5890(5) 0.57391(19) 0.0349(13) Uani 1 1 d . . . C9 C 0.9756(7) 0.5033(5) 0.61466(19) 0.0351(13) Uani 1 1 d . . . H9A H 0.9453 0.4135 0.6133 0.042 Uiso 1 1 calc R . . C10 C 1.0710(7) 0.5547(5) 0.65673(19) 0.0348(13) Uani 1 1 d . . . H10A H 1.1049 0.4974 0.6839 0.042 Uiso 1 1 calc R . . C11 C 1.0721(8) 0.7629(5) 0.6213(2) 0.0500(16) Uani 1 1 d . . . H11A H 1.1063 0.8518 0.6234 0.060 Uiso 1 1 calc R . . C12 C 0.9753(8) 0.7202(5) 0.5770(2) 0.0495(16) Uani 1 1 d . . . H12A H 0.9453 0.7791 0.5501 0.059 Uiso 1 1 calc R . . S1 S 0.0192(2) 0.27865(15) 0.20196(8) 0.0708(6) Uani 1 1 d . . . C13 C 0.0962(7) 0.4278(5) 0.21455(19) 0.0330(12) Uani 1 1 d . . . N5 N 0.1528(6) 0.5309(4) 0.22373(18) 0.0487(13) Uani 1 1 d . . . S2 S 0.4477(2) 1.18506(15) 0.31555(6) 0.0599(5) Uani 1 1 d . . . C14 C 0.3822(7) 1.0523(5) 0.28190(19) 0.0350(13) Uani 1 1 d . . . N6 N 0.3412(6) 0.9580(4) 0.25839(17) 0.0419(12) Uani 1 1 d . . . C15 C 0.7427(17) 1.0214(15) 0.5082(5) 0.170(5) Uiso 1 1 d . . . N7 N 0.802(2) 0.9686(15) 0.4640(6) 0.258(6) Uiso 1 1 d . . . C16 C 0.7675(14) 1.0791(10) 0.5627(4) 0.152(4) Uiso 1 1 d . . . H16A H 0.8897 1.0924 0.5716 0.229 Uiso 1 1 calc R . . H16B H 0.7209 1.0185 0.5871 0.229 Uiso 1 1 calc R . . H16C H 0.7077 1.1630 0.5640 0.229 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 Cd1 0.0424(2) 0.0236(2) 0.0332(2) 0.00025(17) -0.01313(15) -0.00121(19) O1 0.041(2) 0.038(2) 0.0284(18) 0.0021(16) -0.0059(16) -0.0014(17) N1 0.034(3) 0.036(2) 0.031(2) -0.001(2) -0.003(2) 0.000(2) N2 0.049(3) 0.044(3) 0.026(2) -0.001(2) -0.009(2) -0.005(2) N3 0.050(3) 0.046(3) 0.023(2) -0.001(2) -0.012(2) 0.000(2) N4 0.048(3) 0.034(2) 0.030(2) 0.005(2) -0.008(2) 0.002(2) C1 0.038(3) 0.039(3) 0.030(3) -0.006(2) -0.003(2) -0.001(3) C2 0.043(4) 0.035(3) 0.026(3) 0.001(2) -0.001(2) 0.002(2) C3 0.034(3) 0.040(3) 0.022(3) -0.005(2) -0.002(2) 0.001(2) C4 0.041(3) 0.043(3) 0.038(3) 0.002(2) -0.012(3) -0.006(3) C5 0.049(3) 0.034(3) 0.044(3) 0.005(3) -0.012(3) -0.004(3) C6 0.035(3) 0.037(3) 0.027(3) -0.005(2) -0.003(2) 0.000(2) C7 0.035(3) 0.040(3) 0.024(3) 0.001(2) -0.004(2) 0.003(3) C8 0.033(3) 0.041(3) 0.030(3) 0.001(2) -0.004(2) 0.000(2) C9 0.039(3) 0.034(3) 0.031(3) 0.004(2) -0.005(2) -0.005(2) C10 0.043(3) 0.030(3) 0.030(3) 0.006(2) -0.007(2) -0.006(2) C11 0.072(4) 0.028(3) 0.047(3) 0.008(3) -0.018(3) -0.010(3) C12 0.069(4) 0.044(3) 0.033(3) 0.007(3) -0.017(3) 0.000(3) S1 0.0671(12) 0.0416(9) 0.1080(15) -0.0354(9) 0.0376(11) -0.0208(8) C13 0.034(3) 0.032(3) 0.033(3) -0.004(2) -0.002(2) 0.002(2) N5 0.053(3) 0.032(3) 0.060(3) -0.002(2) -0.006(3) -0.005(2) S2 0.0712(12) 0.0479(9) 0.0623(11) -0.0261(8) 0.0171(9) -0.0246(9) C14 0.038(3) 0.031(3) 0.036(3) 0.003(2) -0.003(3) -0.004(2) N6 0.052(3) 0.026(2) 0.045(3) 0.001(2) -0.008(2) -0.008(2) _geom_special_details ; All esds (except the esd in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell esds are taken into account individually in the estimation of esds in distances, angles and torsion angles; correlations between esds in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell esds is used for estimating esds involving l.s. planes. ; loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag Cd1 N6 2.294(4) . ? Cd1 N5 2.307(4) . ? Cd1 N4 2.358(4) 4_475 ? Cd1 N1 2.360(4) . ? Cd1 S2 2.7441(18) 2_645 ? Cd1 S1 2.7767(18) 2 ? O1 C7 1.370(5) . ? O1 C6 1.368(6) . ? N1 C1 1.329(6) . ? N1 C5 1.348(6) . ? N2 C6 1.295(6) . ? N2 N3 1.404(6) . ? N3 C7 1.289(6) . ? N4 C11 1.331(6) . ? N4 C10 1.332(6) . ? N4 Cd1 2.358(4) 4_676 ? C1 C2 1.371(6) . ? C2 C3 1.386(7) . ? C3 C4 1.381(7) . ? C3 C6 1.442(6) . ? C4 C5 1.378(7) . ? C7 C8 1.464(6) . ? C8 C12 1.372(7) . ? C8 C9 1.393(6) . ? C9 C10 1.369(7) . ? C11 C12 1.389(7) . ? S1 C13 1.633(5) . ? S1 Cd1 2.7767(18) 2_545 ? C13 N5 1.141(6) . ? S2 C14 1.649(5) . ? S2 Cd1 2.7441(18) 2_655 ? C14 N6 1.156(6) . ? C15 N7 1.362(17) . ? C15 C16 1.521(14) . ? 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 _geom_angle_publ_flag N6 Cd1 N5 171.97(17) . . ? N6 Cd1 N4 89.19(14) . 4_475 ? N5 Cd1 N4 90.13(15) . 4_475 ? N6 Cd1 N1 90.10(15) . . ? N5 Cd1 N1 90.84(15) . . ? N4 Cd1 N1 177.95(15) 4_475 . ? N6 Cd1 S2 96.25(13) . 2_645 ? N5 Cd1 S2 91.75(13) . 2_645 ? N4 Cd1 S2 89.58(12) 4_475 2_645 ? N1 Cd1 S2 88.59(11) . 2_645 ? N6 Cd1 S1 87.04(13) . 2 ? N5 Cd1 S1 85.03(13) . 2 ? N4 Cd1 S1 94.33(12) 4_475 2 ? N1 Cd1 S1 87.55(11) . 2 ? S2 Cd1 S1 174.94(4) 2_645 2 ? C7 O1 C6 102.7(4) . . ? C1 N1 C5 117.3(4) . . ? C1 N1 Cd1 120.6(3) . . ? C5 N1 Cd1 122.0(3) . . ? C6 N2 N3 106.3(4) . . ? C7 N3 N2 106.8(4) . . ? C11 N4 C10 117.7(4) . . ? C11 N4 Cd1 122.9(3) . 4_676 ? C10 N4 Cd1 119.4(3) . 4_676 ? N1 C1 C2 123.3(5) . . ? C1 C2 C3 119.5(5) . . ? C4 C3 C2 117.8(5) . . ? C4 C3 C6 123.0(4) . . ? C2 C3 C6 119.2(4) . . ? C5 C4 C3 119.3(5) . . ? N1 C5 C4 122.8(5) . . ? N2 C6 O1 112.2(4) . . ? N2 C6 C3 127.7(5) . . ? O1 C6 C3 120.1(4) . . ? N3 C7 O1 112.1(4) . . ? N3 C7 C8 127.4(5) . . ? O1 C7 C8 120.4(4) . . ? C12 C8 C9 119.0(5) . . ? C12 C8 C7 122.3(5) . . ? C9 C8 C7 118.7(5) . . ? C10 C9 C8 118.2(5) . . ? N4 C10 C9 123.6(4) . . ? N4 C11 C12 122.9(5) . . ? C8 C12 C11 118.5(5) . . ? C13 S1 Cd1 107.45(19) . 2_545 ? N5 C13 S1 178.8(5) . . ? C13 N5 Cd1 177.5(4) . . ? C14 S2 Cd1 97.3(2) . 2_655 ? N6 C14 S2 178.0(5) . . ? C14 N6 Cd1 161.3(4) . . ? N7 C15 C16 153.4(15) . . ? 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_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion_publ_flag N6 Cd1 N1 C1 168.7(4) . . . . ? N5 Cd1 N1 C1 -3.3(4) . . . . ? N4 Cd1 N1 C1 -122(4) 4_475 . . . ? S2 Cd1 N1 C1 -95.0(4) 2_645 . . . ? S1 Cd1 N1 C1 81.7(4) 2 . . . ? N6 Cd1 N1 C5 -9.4(4) . . . . ? N5 Cd1 N1 C5 178.6(4) . . . . ? N4 Cd1 N1 C5 60(4) 4_475 . . . ? S2 Cd1 N1 C5 86.8(4) 2_645 . . . ? S1 Cd1 N1 C5 -96.5(4) 2 . . . ? C6 N2 N3 C7 -0.9(6) . . . . ? C5 N1 C1 C2 1.7(8) . . . . ? Cd1 N1 C1 C2 -176.6(4) . . . . ? N1 C1 C2 C3 0.3(8) . . . . ? C1 C2 C3 C4 -2.2(8) . . . . ? C1 C2 C3 C6 178.3(5) . . . . ? C2 C3 C4 C5 2.0(8) . . . . ? C6 C3 C4 C5 -178.5(5) . . . . ? C1 N1 C5 C4 -1.8(8) . . . . ? Cd1 N1 C5 C4 176.4(4) . . . . ? C3 C4 C5 N1 0.0(9) . . . . ? N3 N2 C6 O1 0.9(6) . . . . ? N3 N2 C6 C3 -179.4(5) . . . . ? C7 O1 C6 N2 -0.6(6) . . . . ? C7 O1 C6 C3 179.7(5) . . . . ? C4 C3 C6 N2 -176.6(6) . . . . ? C2 C3 C6 N2 2.9(8) . . . . ? C4 C3 C6 O1 3.0(8) . . . . ? C2 C3 C6 O1 -177.5(5) . . . . ? N2 N3 C7 O1 0.5(6) . . . . ? N2 N3 C7 C8 178.5(5) . . . . ? C6 O1 C7 N3 0.0(6) . . . . ? C6 O1 C7 C8 -178.1(5) . . . . ? N3 C7 C8 C12 -177.8(6) . . . . ? O1 C7 C8 C12 0.1(8) . . . . ? N3 C7 C8 C9 2.3(9) . . . . ? O1 C7 C8 C9 -179.9(5) . . . . ? C12 C8 C9 C10 1.2(8) . . . . ? C7 C8 C9 C10 -178.8(5) . . . . ? C11 N4 C10 C9 -1.4(8) . . . . ? Cd1 N4 C10 C9 175.7(4) 4_676 . . . ? C8 C9 C10 N4 0.2(8) . . . . ? C10 N4 C11 C12 1.4(9) . . . . ? Cd1 N4 C11 C12 -175.6(5) 4_676 . . . ? C9 C8 C12 C11 -1.2(9) . . . . ? C7 C8 C12 C11 178.8(5) . . . . ? N4 C11 C12 C8 -0.1(10) . . . . ? Cd1 S1 C13 N5 115(26) 2_545 . . . ? S1 C13 N5 Cd1 123(22) . . . . ? N6 Cd1 N5 C13 107(11) . . . . ? N4 Cd1 N5 C13 22(11) 4_475 . . . ? N1 Cd1 N5 C13 -157(11) . . . . ? S2 Cd1 N5 C13 -68(11) 2_645 . . . ? S1 Cd1 N5 C13 116(11) 2 . . . ? Cd1 S2 C14 N6 46(14) 2_655 . . . ? S2 C14 N6 Cd1 80(14) . . . . ? N5 Cd1 N6 C14 70.6(19) . . . . ? N4 Cd1 N6 C14 155.9(14) 4_475 . . . ? N1 Cd1 N6 C14 -26.1(14) . . . . ? S2 Cd1 N6 C14 -114.7(14) 2_645 . . . ? S1 Cd1 N6 C14 61.5(14) 2 . . . ? _diffrn_measured_fraction_theta_max 0.986 _diffrn_reflns_theta_full 25.03 _diffrn_measured_fraction_theta_full 0.986 _refine_diff_density_max 0.881 _refine_diff_density_min -0.458 _refine_diff_density_rms 0.090