#------------------------------------------------------------------------------ #$Date: 2014-03-15 13:45:36 +0200 (Sat, 15 Mar 2014) $ #$Revision: 106525 $ #$URL: file:///home/coder/svn-repositories/cod/cif/7/10/18/7101829.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_7101829 loop_ _publ_author_name 'Li, Jian-Rong' 'Tao, Ying' 'Yu, Qun' 'Bu, Xian-He' _publ_section_title ; A pcu-type metal-organic framework with spindle [Zn7(OH)8]6+ cluster as secondary building units. ; _journal_issue 15 _journal_name_full 'Chemical communications (Cambridge, England)' _journal_page_first 1527 _journal_page_last 1529 _journal_year 2007 _chemical_formula_moiety 'C16 H8 N2' _chemical_formula_sum 'C16 H8 N2' _chemical_formula_weight 228.24 _chemical_name_systematic ; ? ; _space_group_IT_number 2 _symmetry_cell_setting triclinic _symmetry_space_group_name_Hall '-P 1' _symmetry_space_group_name_H-M 'P -1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 72.177(4) _cell_angle_beta 78.528(5) _cell_angle_gamma 89.785(5) _cell_formula_units_Z 1 _cell_length_a 3.7987(9) _cell_length_b 8.398(2) _cell_length_c 9.104(2) _cell_measurement_reflns_used 264 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 26.33 _cell_measurement_theta_min 2.40 _cell_volume 270.45(11) _computing_cell_refinement SMART _computing_data_collection 'SMART (Bruker, 1998)' _computing_data_reduction 'SAINT (Bruker, 1998)' _computing_molecular_graphics 'SHELXTL (Bruker, 1998)' _computing_publication_material SHELXTL _computing_structure_refinement SHELXL-97 _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.962 _diffrn_measured_fraction_theta_max 0.883 _diffrn_measurement_device_type 'Bruker Smart 1000 CCD area detector' _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 0.0284 _diffrn_reflns_av_sigmaI/netI 0.0694 _diffrn_reflns_limit_h_max 3 _diffrn_reflns_limit_h_min -4 _diffrn_reflns_limit_k_max 11 _diffrn_reflns_limit_k_min -11 _diffrn_reflns_limit_l_max 8 _diffrn_reflns_limit_l_min -12 _diffrn_reflns_number 1671 _diffrn_reflns_theta_full 25.00 _diffrn_reflns_theta_max 28.23 _diffrn_reflns_theta_min 2.40 _diffrn_standards_decay_% 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 0.084 _exptl_absorpt_correction_T_max 1.000 _exptl_absorpt_correction_T_min 0.9833 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details SADABS _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.401 _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 118 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.10 _refine_diff_density_max 0.197 _refine_diff_density_min -0.202 _refine_diff_density_rms 0.050 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.997 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 82 _refine_ls_number_reflns 1167 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 0.997 _refine_ls_R_factor_all 0.0947 _refine_ls_R_factor_gt 0.0551 _refine_ls_shift/su_max 0.002 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0400P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0946 _refine_ls_wR_factor_ref 0.1092 _reflns_number_gt 732 _reflns_number_total 1167 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file b615675d.txt _[local]_cod_data_source_block DCA _[local]_cod_cif_authors_sg_H-M P-1 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic' 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_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 7101829 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, -z' 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 N1 N 0.6782(5) 0.8093(2) 0.2342(2) 0.0273(5) Uani 1 1 d . C1 C 0.6243(5) 0.7239(2) 0.1677(2) 0.0177(4) Uani 1 1 d . C2 C 0.5588(5) 0.6093(2) 0.0822(2) 0.0171(5) Uani 1 1 d . C3 C 0.3527(5) 0.4576(2) 0.1657(2) 0.0172(4) Uani 1 1 d . C4 C 0.2033(5) 0.4124(2) 0.3302(2) 0.0192(5) Uani 1 1 d . H4A H 0.2431 0.4838 0.3865 0.023 Uiso 1 1 calc R C5 C 0.0029(5) 0.2657(2) 0.4061(2) 0.0203(5) Uani 1 1 d . H5A H -0.0946 0.2380 0.5135 0.024 Uiso 1 1 calc R C6 C -0.0579(5) 0.1550(2) 0.3222(2) 0.0201(5) Uani 1 1 d . H6A H -0.1961 0.0553 0.3752 0.024 Uiso 1 1 calc R C7 C 0.0828(5) 0.1924(2) 0.1653(2) 0.0194(5) Uani 1 1 d . H7A H 0.0433 0.1176 0.1124 0.023 Uiso 1 1 calc R C8 C 0.2909(5) 0.3460(2) 0.0814(2) 0.0170(5) Uani 1 1 d . 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 N1 0.0327(11) 0.0243(10) 0.0211(10) -0.0035(8) -0.0026(8) -0.0054(8) C1 0.0171(11) 0.0188(10) 0.0109(10) 0.0030(8) -0.0003(8) -0.0026(8) C2 0.0197(11) 0.0155(10) 0.0175(11) -0.0050(8) -0.0074(8) 0.0038(8) C3 0.0185(11) 0.0156(10) 0.0183(11) -0.0047(8) -0.0067(8) 0.0037(8) C4 0.0214(11) 0.0192(11) 0.0165(11) -0.0055(9) -0.0030(9) 0.0020(9) C5 0.0219(11) 0.0195(10) 0.0162(11) -0.0014(8) -0.0028(8) 0.0025(9) C6 0.0200(11) 0.0147(10) 0.0208(12) 0.0006(8) -0.0030(9) -0.0011(8) C7 0.0220(11) 0.0160(11) 0.0211(12) -0.0054(9) -0.0070(9) 0.0023(9) C8 0.0173(11) 0.0155(10) 0.0176(11) -0.0029(8) -0.0056(8) 0.0020(8) 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' 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 N1 C1 C2 178.7(2) . . C3 C2 C8 122.53(17) . 2_665 C3 C2 C1 118.92(18) . . C8 C2 C1 118.55(17) 2_665 . C2 C3 C4 122.54(18) . . C2 C3 C8 118.57(18) . . C4 C3 C8 118.89(18) . . C5 C4 C3 120.74(19) . . C5 C4 H4A 119.6 . . C3 C4 H4A 119.6 . . C4 C5 C6 120.27(19) . . C4 C5 H5A 119.9 . . C6 C5 H5A 119.9 . . C7 C6 C5 120.97(19) . . C7 C6 H6A 119.5 . . C5 C6 H6A 119.5 . . C6 C7 C8 120.32(18) . . C6 C7 H7A 119.8 . . C8 C7 H7A 119.8 . . C2 C8 C3 118.90(17) 2_665 . C2 C8 C7 122.30(18) 2_665 . C3 C8 C7 118.80(18) . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 N1 C1 1.113(2) . C1 C2 1.460(3) . C2 C3 1.411(3) . C2 C8 1.417(3) 2_665 C3 C4 1.422(3) . C3 C8 1.427(3) . C4 C5 1.361(3) . C4 H4A 0.9300 . C5 C6 1.417(3) . C5 H5A 0.9300 . C6 C7 1.359(3) . C6 H6A 0.9300 . C7 C8 1.427(3) . C7 H7A 0.9300 . C8 C2 1.417(3) 2_665 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 N1 C1 C2 C3 70(10) . . N1 C1 C2 C8 -109(10) . 2_665 C8 C2 C3 C4 179.67(17) 2_665 . C1 C2 C3 C4 0.5(3) . . C8 C2 C3 C8 -0.6(3) 2_665 . C1 C2 C3 C8 -179.81(17) . . C2 C3 C4 C5 179.32(19) . . C8 C3 C4 C5 -0.4(3) . . C3 C4 C5 C6 0.4(3) . . C4 C5 C6 C7 0.3(3) . . C5 C6 C7 C8 -1.0(3) . . C2 C3 C8 C2 0.6(3) . 2_665 C4 C3 C8 C2 -179.68(17) . 2_665 C2 C3 C8 C7 179.96(17) . . C4 C3 C8 C7 -0.3(3) . . C6 C7 C8 C2 -179.66(18) . 2_665 C6 C7 C8 C3 1.0(3) . . _journal_paper_doi 10.1039/b615675d