#------------------------------------------------------------------------------ #$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $ #$Revision: 176760 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/17/2011750.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_2011750 loop_ _publ_author_name 'Figgis, Brian N.' 'Sobolev, Alexandre N.' _publ_section_title ; Cs~3~CoCl~5~ at 10K ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 139 _journal_page_last 140 _journal_paper_doi 10.1107/S0108270100017297 _journal_volume 57 _journal_year 2001 _chemical_formula_moiety 'Cs3 CoCl5 ' _chemical_formula_sum 'Cl5 Co Cs3' _chemical_formula_weight 634.91 _chemical_name_systematic ; ? ; _space_group_IT_number 140 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall '-I 4 2c' _symmetry_space_group_name_H-M 'I 4/m c m' _audit_creation_method SHELXL-97 _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 9.0793(3) _cell_length_b 9.0793(3) _cell_length_c 14.4862(8) _cell_measurement_reflns_used 32 _cell_measurement_temperature 10(2) _cell_measurement_theta_max 35.25 _cell_measurement_theta_min 29.67 _cell_volume 1194.15(9) _computing_cell_refinement 'local diffractometer control software' _computing_data_collection 'local diffractometer control software' _computing_data_reduction 'PROFIT (Streltsov & Zavodnik, 1989)' _computing_molecular_graphics 'SHELXTL (Bruker, 1997)' _computing_publication_material SHELXTL _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990)' _diffrn_ambient_temperature 10(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Huber 512 goniometer' _diffrn_measurement_method '\w-2\q scan' _diffrn_radiation_monochromator none _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .0261 _diffrn_reflns_av_sigmaI/netI .0086 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 19 _diffrn_reflns_limit_k_min -19 _diffrn_reflns_limit_l_max 31 _diffrn_reflns_limit_l_min -31 _diffrn_reflns_number 23863 _diffrn_reflns_theta_full 50.13 _diffrn_reflns_theta_max 50.13 _diffrn_reflns_theta_min 2.81 _diffrn_standards_decay_% 1 _diffrn_standards_interval_count 100 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 11.503 _exptl_absorpt_correction_T_max .1410 _exptl_absorpt_correction_T_min .1200 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details 'XTAL 3.7 (Hall, du Boulay & Olthof-Hazekamp, 2000)' _exptl_crystal_colour 'Dark blue' _exptl_crystal_density_diffrn 3.532 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description Prism _exptl_crystal_F_000 1108 _exptl_crystal_size_max .32 _exptl_crystal_size_mid .28 _exptl_crystal_size_min .28 _refine_diff_density_max 3.409 _refine_diff_density_min -1.524 _refine_ls_extinction_coef .0118(2) _refine_ls_extinction_method 'SHELXL97 (Sheldrick, 1997)' _refine_ls_goodness_of_fit_ref 1.442 _refine_ls_matrix_type full _refine_ls_number_parameters 18 _refine_ls_number_reflns 1708 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.442 _refine_ls_R_factor_all .0206 _refine_ls_R_factor_gt .0206 _refine_ls_shift/su_max .002 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0092P)^2^+6.8514P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .0448 _reflns_number_gt 1706 _reflns_number_total 1708 _reflns_threshold_expression I>2\s(I) _cod_data_source_file br1294.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal' 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 'Tetragonal' changed to 'tetragonal' 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 'Gaussian' changed to 'gaussian' 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 The following automatic conversions were performed: '_exptl_crystal_density_meas' value 'not measured' was changed to '?' - the value is perceived as not measured. Automatic conversion script Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas ; _cod_original_sg_symbol_H-M I4/mcm _cod_database_code 2011750 _cod_database_fobs_code 2011750 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-y, x, z' 'y, -x, z' '-x, y, -z+1/2' 'x, -y, -z+1/2' 'y, x, -z+1/2' '-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' 'x+1/2, -y+1/2, -z+1' 'y+1/2, x+1/2, -z+1' '-y+1/2, -x+1/2, -z+1' '-x, -y, -z' 'x, y, -z' 'y, -x, -z' '-y, x, -z' 'x, -y, z-1/2' '-x, y, z-1/2' '-y, -x, z-1/2' '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' '-x+1/2, y+1/2, z' '-y+1/2, -x+1/2, z' 'y+1/2, x+1/2, z' 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 Co .0000 .5000 .2500 .00387(6) Uani d S 1 . . Co Cs1 .0000 .0000 .2500 .00418(3) Uani d S 1 . . Cs Cs2 .662190(10) 1.162190(10) .0000 .00356(3) Uani d S 1 . . Cs Cl1 .0000 .0000 .0000 .00598(10) Uani d S 1 . . Cl Cl2 .14216(3) .64216(3) .15710(3) .00616(6) Uani d S 1 . . Cl 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 Co .00426(8) .00426(8) .00309(12) .000 .000 .000 Cs1 .00441(4) .00441(4) .00370(5) .000 .000 .000 Cs2 .00359(3) .00359(3) .00349(4) -.00005(3) .000 .000 Cl1 .00554(14) .00554(14) .0069(2) .000 .000 .000 Cl2 .00649(8) .00649(8) .00552(11) -.00122(9) .00082(7) .00082(7) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Cl Cl .1484 .1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Co Co .3494 .9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cs Cs -.3680 2.1192 '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 Cl2 Co Cl2 2_565 28 110.619(11) Cl2 Co Cl2 2_565 27_455 110.619(11) Cl2 Co Cl2 28 27_455 107.20(2) Cl2 Co Cl2 2_565 . 107.20(2) Cl2 Co Cl2 28 . 110.619(11) Cl2 Co Cl2 27_455 . 110.619(11) Cl2 Co Cs2 2_565 9_445 156.301(11) Cl2 Co Cs2 28 9_445 59.040(9) Cl2 Co Cs2 27_455 9_445 59.040(9) Cl2 Co Cs2 . 9_445 96.500(12) Cl2 Co Cs2 2_565 19_465 59.040(9) Cl2 Co Cs2 28 19_465 156.301(11) Cl2 Co Cs2 27_455 19_465 96.500(12) Cl2 Co Cs2 . 19_465 59.040(9) Cs2 Co Cs2 9_445 19_465 138.721(3) Cl2 Co Cs2 2_565 3_655 59.040(9) Cl2 Co Cs2 28 3_655 96.500(12) Cl2 Co Cs2 27_455 3_655 156.301(11) Cl2 Co Cs2 . 3_655 59.040(9) Cs2 Co Cs2 9_445 3_655 138.721(3) Cs2 Co Cs2 19_465 3_655 59.801(5) Cl2 Co Cs2 2_565 25_565 96.500(12) Cl2 Co Cs2 28 25_565 59.040(9) Cl2 Co Cs2 27_455 25_565 59.040(9) Cl2 Co Cs2 . 25_565 156.301(11) Cs2 Co Cs2 9_445 25_565 59.801(5) Cs2 Co Cs2 19_465 25_565 138.721(3) Cs2 Co Cs2 3_655 25_565 138.721(3) Cl1 Cs1 Cl1 5 . 180.0 Cl1 Cs1 Cl2 5 4_455 111.055(6) Cl1 Cs1 Cl2 . 4_455 68.945(6) Cl1 Cs1 Cl2 5 27_455 68.945(6) Cl1 Cs1 Cl2 . 27_455 111.055(6) Cl2 Cs1 Cl2 4_455 27_455 136.615(12) Cl1 Cs1 Cl2 5 28_545 68.945(6) Cl1 Cs1 Cl2 . 28_545 111.055(6) Cl2 Cs1 Cl2 4_455 28_545 62.056(12) Cl2 Cs1 Cl2 27_455 28_545 137.889(12) Cl1 Cs1 Cl2 5 3_655 111.055(6) Cl1 Cs1 Cl2 . 3_655 68.945(6) Cl2 Cs1 Cl2 4_455 3_655 137.889(12) Cl2 Cs1 Cl2 27_455 3_655 62.056(12) Cl2 Cs1 Cl2 28_545 3_655 136.615(12) Cl1 Cs1 Cl2 5 25 68.945(6) Cl1 Cs1 Cl2 . 25 111.055(6) Cl2 Cs1 Cl2 4_455 25 139.689(12) Cl2 Cs1 Cl2 27_455 25 82.584(4) Cl2 Cs1 Cl2 28_545 25 82.584(4) Cl2 Cs1 Cl2 3_655 25 59.708(13) Cl1 Cs1 Cl2 5 1_545 111.055(6) Cl1 Cs1 Cl2 . 1_545 68.945(6) Cl2 Cs1 Cl2 4_455 1_545 82.584(4) Cl2 Cs1 Cl2 27_455 1_545 139.689(12) Cl2 Cs1 Cl2 28_545 1_545 59.708(13) Cl2 Cs1 Cl2 3_655 1_545 82.584(4) Cl2 Cs1 Cl2 25 1_545 62.056(12) Cl1 Cs1 Cl2 5 26_445 68.945(6) Cl1 Cs1 Cl2 . 26_445 111.055(6) Cl2 Cs1 Cl2 4_455 26_445 59.708(13) Cl2 Cs1 Cl2 27_455 26_445 82.584(4) Cl2 Cs1 Cl2 28_545 26_445 82.584(4) Cl2 Cs1 Cl2 3_655 26_445 139.689(12) Cl2 Cs1 Cl2 25 26_445 137.889(12) Cl2 Cs1 Cl2 1_545 26_445 136.615(12) Cl1 Cs1 Cl2 5 2_565 111.055(6) Cl1 Cs1 Cl2 . 2_565 68.945(6) Cl2 Cs1 Cl2 4_455 2_565 82.584(4) Cl2 Cs1 Cl2 27_455 2_565 59.708(13) Cl2 Cs1 Cl2 28_545 2_565 139.689(12) Cl2 Cs1 Cl2 3_655 2_565 82.584(4) Cl2 Cs1 Cl2 25 2_565 136.615(12) Cl2 Cs1 Cl2 1_545 2_565 137.889(12) Cl2 Cs1 Cl2 26_445 2_565 62.056(12) Cl1 Cs1 Cs2 5 3_645 136.788(2) Cl1 Cs1 Cs2 . 3_645 43.212(2) Cl2 Cs1 Cs2 4_455 3_645 42.984(7) Cl2 Cs1 Cs2 27_455 3_645 154.065(6) Cl2 Cs1 Cs2 28_545 3_645 67.939(7) Cl2 Cs1 Cs2 3_655 3_645 101.997(6) Cl2 Cs1 Cs2 25 3_645 107.830(6) Cl2 Cs1 Cs2 1_545 3_645 45.968(6) Cl2 Cs1 Cs2 26_445 3_645 102.562(7) Cl2 Cs1 Cs2 2_565 3_645 99.868(7) Cl1 Cs1 Cs2 5 11_645 43.212(2) Cl1 Cs1 Cs2 . 11_645 136.788(2) Cl2 Cs1 Cs2 4_455 11_645 154.065(6) Cl2 Cs1 Cs2 27_455 11_645 42.984(7) Cl2 Cs1 Cs2 28_545 11_645 101.997(6) Cl2 Cs1 Cs2 3_655 11_645 67.939(7) Cl2 Cs1 Cs2 25 11_645 45.968(6) Cl2 Cs1 Cs2 1_545 11_645 107.830(6) Cl2 Cs1 Cs2 26_445 11_645 99.868(7) Cl2 Cs1 Cs2 2_565 11_645 102.562(7) Cs2 Cs1 Cs2 3_645 11_645 153.770(3) Cl2 Cs2 Cl2 2_675 17_675 84.347(16) Cl2 Cs2 Cl1 2_675 1_665 75.783(3) Cl2 Cs2 Cl1 17_675 1_665 75.783(3) Cl2 Cs2 Cl1 2_675 13_564 75.783(3) Cl2 Cs2 Cl1 17_675 13_564 75.783(3) Cl1 Cs2 Cl1 1_665 13_564 141.293(4) Cl2 Cs2 Cl2 2_675 19_565 148.964(6) Cl2 Cs2 Cl2 17_675 19_565 90.248(11) Cl1 Cs2 Cl2 1_665 19_565 73.265(6) Cl1 Cs2 Cl2 13_564 19_565 132.301(7) Cl2 Cs2 Cl2 2_675 20_665 148.964(6) Cl2 Cs2 Cl2 17_675 20_665 90.248(11) Cl1 Cs2 Cl2 1_665 20_665 132.301(7) Cl1 Cs2 Cl2 13_564 20_665 73.265(6) Cl2 Cs2 Cl2 19_565 20_665 61.229(13) Cl2 Cs2 Cl2 2_675 4_565 90.248(11) Cl2 Cs2 Cl2 17_675 4_565 148.964(6) Cl1 Cs2 Cl2 1_665 4_565 73.265(6) Cl1 Cs2 Cl2 13_564 4_565 132.301(7) Cl2 Cs2 Cl2 19_565 4_565 78.825(12) Cl2 Cs2 Cl2 20_665 4_565 108.958(9) Cl2 Cs2 Cl2 2_675 3_665 90.248(11) Cl2 Cs2 Cl2 17_675 3_665 148.964(6) Cl1 Cs2 Cl2 1_665 3_665 132.301(7) Cl1 Cs2 Cl2 13_564 3_665 73.265(6) Cl2 Cs2 Cl2 19_565 3_665 108.958(9) Cl2 Cs2 Cl2 20_665 3_665 78.825(12) Cl2 Cs2 Cl2 4_565 3_665 61.229(13) Cl2 Cs2 Cs2 2_675 17_675 137.826(8) Cl2 Cs2 Cs2 17_675 17_675 137.827(8) Cl1 Cs2 Cs2 1_665 17_675 109.353(2) Cl1 Cs2 Cs2 13_564 17_675 109.353(2) Cl2 Cs2 Cs2 19_565 17_675 54.479(5) Cl2 Cs2 Cs2 20_665 17_675 54.479(5) Cl2 Cs2 Cs2 4_565 17_675 54.479(5) Cl2 Cs2 Cs2 3_665 17_675 54.479(5) Cl2 Cs2 Co 2_675 9_554 162.074(8) Cl2 Cs2 Co 17_675 9_554 77.727(8) Cl1 Cs2 Co 1_665 9_554 99.5090(10) Cl1 Cs2 Co 13_564 9_554 99.5090(10) Cl2 Cs2 Co 19_565 9_554 32.859(7) Cl2 Cs2 Co 20_665 9_554 32.859(7) Cl2 Cs2 Co 4_565 9_554 105.115(6) Cl2 Cs2 Co 3_665 9_554 105.115(6) Cs2 Cs2 Co 17_675 9_554 60.099(2) Cl2 Cs2 Co 2_675 25_565 77.727(8) Cl2 Cs2 Co 17_675 25_565 162.074(8) Cl1 Cs2 Co 1_665 25_565 99.5090(10) Cl1 Cs2 Co 13_564 25_565 99.5090(10) Cl2 Cs2 Co 19_565 25_565 105.115(6) Cl2 Cs2 Co 20_665 25_565 105.115(7) Cl2 Cs2 Co 4_565 25_565 32.859(7) Cl2 Cs2 Co 3_665 25_565 32.859(7) Cs2 Cs2 Co 17_675 25_565 60.099(2) Co Cs2 Co 9_554 25_565 120.199(4) Cl2 Cs2 Cs2 2_675 19_575 48.079(7) Cl2 Cs2 Cs2 17_675 19_575 48.079(7) Cl1 Cs2 Cs2 1_665 19_575 45.0 Cl1 Cs2 Cs2 13_564 19_575 96.293(4) Cl2 Cs2 Cs2 19_565 19_575 107.658(5) Cl2 Cs2 Cs2 20_665 19_575 138.089(6) Cl2 Cs2 Cs2 4_565 19_575 107.658(5) Cl2 Cs2 Cs2 3_665 19_575 138.088(6) Cs2 Cs2 Cs2 17_675 19_575 154.353(2) Co Cs2 Cs2 9_554 19_575 116.704(2) Co Cs2 Cs2 25_565 19_575 116.704(2) Cs2 Cl1 Cs2 19_465 3_645 180.0000(10) Cs2 Cl1 Cs2 19_465 17_665 90.0 Cs2 Cl1 Cs2 3_645 17_665 90.0 Cs2 Cl1 Cs2 19_465 1_445 90.0 Cs2 Cl1 Cs2 3_645 1_445 90.0 Cs2 Cl1 Cs2 17_665 1_445 180.0000(10) Cs2 Cl1 Cs1 19_465 . 90.0 Cs2 Cl1 Cs1 3_645 . 90.0 Cs2 Cl1 Cs1 17_665 . 90.0 Cs2 Cl1 Cs1 1_445 . 90.0 Cs2 Cl1 Cs1 19_465 17 90.0 Cs2 Cl1 Cs1 3_645 17 90.0 Cs2 Cl1 Cs1 17_665 17 90.0 Cs2 Cl1 Cs1 1_445 17 90.0 Cs1 Cl1 Cs1 . 17 180.0 Co Cl2 Cs2 . 17_675 174.227(19) Co Cl2 Cs2 . 3_655 88.101(12) Cs2 Cl2 Cs2 17_675 3_655 87.201(9) Co Cl2 Cs2 . 19_465 88.101(12) Cs2 Cl2 Cs2 17_675 19_465 87.201(9) Cs2 Cl2 Cs2 3_655 19_465 71.042(9) Co Cl2 Cs1 . 1_565 94.836(9) Cs2 Cl2 Cs1 17_675 1_565 88.124(8) Cs2 Cl2 Cs1 3_655 1_565 85.323(3) Cs2 Cl2 Cs1 19_465 1_565 156.092(10) Co Cl2 Cs1 . 25 94.836(9) Cs2 Cl2 Cs1 17_675 25 88.124(8) Cs2 Cl2 Cs1 3_655 25 156.092(10) Cs2 Cl2 Cs1 19_465 25 85.323(3) Cs1 Cl2 Cs1 1_565 25 117.944(12) 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 Co Cl2 2_565 2.2679(4) ? Co Cl2 28 2.2679(4) ? Co Cl2 27_455 2.2679(4) ? Co Cl2 . 2.2679(4) ? Co Cs2 9_445 4.17763(18) ? Co Cs2 19_465 4.17763(19) ? Co Cs2 3_655 4.17763(19) ? Co Cs2 25_565 4.17763(19) ? Cs1 Cl1 5 3.6215(2) ? Cs1 Cl1 . 3.6215(2) ? Cs1 Cl2 4_455 3.7460(3) ? Cs1 Cl2 27_455 3.7460(3) ? Cs1 Cl2 28_545 3.7460(3) ? Cs1 Cl2 3_655 3.7460(3) ? Cs1 Cl2 25 3.7460(3) ? Cs1 Cl2 1_545 3.7460(3) ? Cs1 Cl2 26_445 3.7460(3) ? Cs1 Cl2 2_565 3.7460(3) ? Cs1 Cs2 3_645 4.96901(17) ? Cs1 Cs2 11_645 4.96901(17) ? Cs2 Cl2 2_675 3.3896(4) ? Cs2 Cl2 17_675 3.3896(4) ? Cs2 Cl1 1_665 3.40227(12) ? Cs2 Cl1 13_564 3.40227(13) ? Cs2 Cl2 19_565 3.5844(4) ? Cs2 Cl2 20_665 3.5844(4) ? Cs2 Cl2 4_565 3.5844(4) ? Cs2 Cl2 3_665 3.5844(4) ? Cs2 Cs2 17_675 4.1651(3) ? Cs2 Co 9_554 4.17763(18) ? Cs2 Co 25_565 4.17763(18) ? Cs2 Cs2 19_575 4.81154(17) ? Cl1 Cs2 19_465 3.40227(12) ? Cl1 Cs2 3_645 3.40227(12) ? Cl1 Cs2 17_665 3.40227(12) ? Cl1 Cs2 1_445 3.40227(12) ? Cl1 Cs1 17 3.6215(2) ? Cl2 Cs2 17_675 3.3896(4) ? Cl2 Cs2 3_655 3.5844(4) ? Cl2 Cs2 19_465 3.5844(4) ? Cl2 Cs1 1_565 3.7460(3) ? Cl2 Cs1 25 3.7460(3) ?