#------------------------------------------------------------------------------ #$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/23/2202366.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_2202366 loop_ _publ_author_name 'Chen, Hong-Bin' 'Zhou, Zhao-Hui' 'Wan, Hui-Lin' 'Ng, Seik Weng' _publ_section_title ; catena-Poly[di-\m~2~-chloro(1,10-phenanthroline)cadmium(II)] ; _journal_issue 10 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m845 _journal_page_last m846 _journal_volume 59 _journal_year 2003 _chemical_formula_iupac '[Cd (C12 H8 N2) Cl2]' _chemical_formula_moiety '(C12 H8 N2), Cl2, Cd' _chemical_formula_sum 'C12 H8 Cd Cl2 N2' _chemical_formula_weight 363.50 _chemical_name_common 'Cadmium dichloride.1,10-phenanthroline' _chemical_name_systematic ; catena-Dichloro(1,10-phenanthroline)cadmium(II) ; _space_group_IT_number 15 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2yc' _symmetry_space_group_name_H-M 'C 1 2/c 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 110.2980(10) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 16.8600(10) _cell_length_b 10.5210(7) _cell_length_c 7.2325(5) _cell_measurement_reflns_used 3213 _cell_measurement_temperature 223 _cell_measurement_theta_max 28.0 _cell_measurement_theta_min 2.3 _cell_volume 1203.26(14) _computing_cell_refinement 'SAINT (Bruker, 1998)' _computing_data_collection 'SMART (Bruker, 1998)' _computing_data_reduction SAINT _computing_molecular_graphics SHELXL97 _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 298(2) _diffrn_measured_fraction_theta_full 0.95 _diffrn_measured_fraction_theta_max 0.95 _diffrn_measurement_device_type 'Bruker APEX area-detector diffractometer' _diffrn_measurement_method '\f and \w scan' _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 0.031 _diffrn_reflns_av_sigmaI/netI 0.034 _diffrn_reflns_limit_h_max 22 _diffrn_reflns_limit_h_min -21 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 5052 _diffrn_reflns_theta_full 28.3 _diffrn_reflns_theta_max 28.3 _diffrn_reflns_theta_min 2.3 _diffrn_standards_decay_% 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 2.23 _exptl_absorpt_correction_T_max 0.897 _exptl_absorpt_correction_T_min 0.692 _exptl_absorpt_correction_type Multi-scan. _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_crystal_colour Colorless _exptl_crystal_density_diffrn 2.007 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Cylinder _exptl_crystal_F_000 704 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.05 _refine_diff_density_max 2.23 _refine_diff_density_min -2.18 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.24 _refine_ls_hydrogen_treatment constr _refine_ls_matrix_type full _refine_ls_number_parameters 78 _refine_ls_number_reflns 1403 _refine_ls_number_restraints 43 _refine_ls_restrained_S_all 1.30 _refine_ls_R_factor_all 0.069 _refine_ls_R_factor_gt 0.067 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean <0.001 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0750P)^2^+10.4379P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.157 _refine_ls_wR_factor_ref 0.159 _reflns_number_gt 1371 _reflns_number_total 1403 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file bt6336.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'C 2/c' _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. Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 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. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_cell_volume 1203.30(10) _cod_database_code 2202366 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' 'x, -y, z+1/2' 'x+1/2, y+1/2, z' 'x+1/2, -y+1/2, z+1/2' '-x, -y, -z' '-x, y, -z-1/2' '-x+1/2, -y+1/2, -z' '-x+1/2, y+1/2, -z-1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Cd1 0.0000 0.57134(6) 0.2500 0.0277(3) Uani d S 1 . . Cd Cl1 -0.09630(10) 0.4227(2) -0.0107(3) 0.0381(5) Uani d . 1 . . Cl N1 0.0760(4) 0.7536(6) 0.4010(10) 0.0350(10) Uani d . 1 . . N C1 0.1514(6) 0.7521(9) 0.5460(10) 0.052(2) Uani d DU 1 . . C C2 0.1959(6) 0.8630(10) 0.619(2) 0.065(3) Uani d DU 1 . . C C3 0.1601(6) 0.9780(10) 0.5420(10) 0.069(3) Uani d DU 1 . . C C4 0.0802(6) 0.9834(7) 0.3970(10) 0.054(2) Uani d DU 1 . . C C5 0.0395(3) 0.8671(7) 0.3251(8) 0.040(2) Uani d DU 1 . . C C6 0.0398(4) 1.0989(9) 0.3220(10) 0.066(3) Uani d DU 1 . . C H1 0.1747 0.6745 0.5997 0.062 Uiso calc R 1 . . H H2 0.2489 0.8598 0.7170 0.078 Uiso calc R 1 . . H H3 0.1899 1.0524 0.5876 0.082 Uiso calc R 1 . . H H6 0.0667 1.1756 0.3683 0.080 Uiso calc R 1 . . H 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 Cd1 0.0330(4) 0.0209(4) 0.0218(4) 0.000 0.0001(3) 0.000 Cl1 0.0420(10) 0.0370(10) 0.0310(10) -0.0100(10) 0.0070(10) -0.0070(10) N1 0.032(3) 0.041(4) 0.034(3) -0.005(3) 0.013(3) -0.013(3) C1 0.042(4) 0.068(6) 0.043(4) -0.006(4) 0.012(4) -0.022(4) C2 0.049(5) 0.096(7) 0.056(5) -0.026(5) 0.024(4) -0.033(5) C3 0.082(6) 0.081(6) 0.064(6) -0.040(5) 0.052(5) -0.030(5) C4 0.076(6) 0.048(5) 0.057(5) -0.023(4) 0.048(5) -0.018(4) C5 0.062(5) 0.032(4) 0.046(4) -0.002(3) 0.044(4) -0.002(3) C6 0.110(7) 0.044(5) 0.077(6) -0.020(4) 0.071(6) -0.015(4) 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 Cd1 N1 . 2.353(6) yes Cd1 N1 6_556 2.353(6) no Cd1 Cl1 . 2.552(2) yes Cd1 Cl1 2_565 2.753(2) yes Cd1 Cl1 5_565 2.753(2) no Cd1 Cl1 6_556 2.552(2) no N1 C1 . 1.340(10) no N1 C5 . 1.370(10) no C1 C2 . 1.387(8) no C2 C3 . 1.377(9) no C3 C4 . 1.391(9) no C4 C6 . 1.408(8) no C4 C5 . 1.411(8) no C5 C5 6_556 1.398(9) no C6 C6 6_556 1.380(10) no C1 H1 . 0.93 no C2 H2 . 0.93 no C3 H3 . 0.93 no C6 H6 . 0.93 no 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' Cl Cl 0.1484 0.1585 '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' 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 N1 Cd1 N1 . 6_556 70.9(3) yes N1 Cd1 Cl1 . . 161.1(2) yes N1 Cd1 Cl1 . 2_565 92.1(2) yes N1 Cd1 Cl1 . 5_565 85.8(2) yes N1 Cd1 Cl1 . 6_556 93.0(2) yes N1 Cd1 Cl1 6_556 . 93.0(2) no N1 Cd1 Cl1 6_556 2_565 85.8(2) no N1 Cd1 Cl1 6_556 5_565 92.1(2) no N1 Cd1 Cl1 6_556 6_556 161.1(2) no Cl1 Cd1 Cl1 . 2_565 96.70(10) yes Cl1 Cd1 Cl1 . 5_565 84.90(10) yes Cl1 Cd1 Cl1 . 6_556 104.40(10) yes Cl1 Cd1 Cl1 2_565 5_565 177.40(10) no Cl1 Cd1 Cl1 2_565 6_556 84.90(10) no Cl1 Cd1 Cl1 5_565 6_556 96.70(10) yes Cd1 Cl1 Cd1 . 5_565 95.06(6) no C1 N1 C5 . . 119.8(7) no C1 N1 Cd1 . . 124.7(6) no C5 N1 Cd1 . . 115.4(4) no N1 C1 C2 . . 122.0(10) no C3 C2 C1 . . 119.0(10) no C2 C3 C4 . . 121.0(9) no C3 C4 C6 . . 122.8(8) no C3 C4 C5 . . 117.4(8) no C6 C4 C5 . . 119.8(8) no N1 C5 C5 . 6_556 119.1(3) no N1 C5 C4 . . 121.1(6) no C5 C5 C4 6_556 . 119.9(4) no C6 C6 C4 6_556 . 120.3(4) no N1 C1 H1 . . 119.1 no C2 C1 H1 . . 119.1 no C3 C2 H2 . . 120.6 no C1 C2 H2 . . 120.6 no C2 C3 H3 . . 119.5 no C4 C3 H3 . . 119.5 no C6 C6 H6 6_556 . 119.8 no C4 C6 H6 . . 119.8 no 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_site_symmetry_1 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag N1 Cd1 Cl1 Cd1 . 5_565 61.1(5) no N1 Cd1 Cl1 Cd1 6_556 5_565 91.8(2) no Cl1 Cd1 Cl1 Cd1 6_556 5_565 -95.60(10) no Cl1 Cd1 Cl1 Cd1 2_565 5_565 177.90(10) no Cl1 Cd1 Cl1 Cd1 5_565 5_565 0.0 no N1 Cd1 N1 C1 6_556 . -178.7(8) no Cl1 Cd1 N1 C1 . . -146.0(6) no Cl1 Cd1 N1 C1 6_556 . 11.4(6) no Cl1 Cd1 N1 C1 2_565 . 96.5(6) no Cl1 Cd1 N1 C1 5_565 . -85.0(6) no N1 Cd1 N1 C5 6_556 . -0.9(3) no Cl1 Cd1 N1 C5 . . 31.7(8) no Cl1 Cd1 N1 C5 6_556 . -170.9(5) no Cl1 Cd1 N1 C5 2_565 . -85.8(5) no Cl1 Cd1 N1 C5 5_565 . 92.7(5) no C5 N1 C1 C2 . . -3.0(10) no Cd1 N1 C1 C2 . . 175.1(7) no N1 C1 C2 C3 . . 2.0(10) no C1 C2 C3 C4 . . 1(2) no C2 C3 C4 C6 . . 177.1(9) no C2 C3 C4 C5 . . -3.0(10) no C1 N1 C5 C5 . 6_556 -179.4(8) no Cd1 N1 C5 C5 . 6_556 3.0(10) no C1 N1 C5 C4 . . .0(10) no Cd1 N1 C5 C4 . . -177.6(5) no C3 C4 C5 N1 . . 2.0(10) no C6 C4 C5 N1 . . -177.8(8) no C3 C4 C5 C5 . 6_556 -177.7(9) no C6 C4 C5 C5 . 6_556 2.0(10) no C3 C4 C6 C6 . 6_556 -180.0(10) no C5 C4 C6 C6 . 6_556 1(2) no _cod_database_fobs_code 2202366 _journal_paper_doi 10.1107/S1600536803019214