#------------------------------------------------------------------------------ #$Date: 2011-01-02 20:00:31 +0000 (Sun, 02 Jan 2011) $ #$Revision: 5310 $ #$URL: svn://www.crystallography.net/cod/cif/2/2003152.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_2003152 _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 613 _journal_page_last 625 _journal_volume 54 _journal_year 1998 _chemical_formula_iupac 'Cs[Co(N H3)6],2(Cl O4),Cl2' _chemical_formula_moiety 'Cs1,Co1 H18 N6,2(Cl1 O4),2Cl' _chemical_formula_sum 'Cl4 Co Cs H18 N6 O8' _chemical_formula_weight 563.84 _space_group_IT_number 166 _symmetry_cell_setting trigonal _symmetry_space_group_name_Hall '-R 3 2"' _symmetry_space_group_name_H-M 'R -3 m :H' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_formula_units_Z 3 _cell_length_a 7.2390(10) _cell_length_b 7.2390(10) _cell_length_c 27.119(6) _cell_measurement_reflns_used 18 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 19.9 _cell_measurement_theta_min 16.2 _cell_volume 1230.7(4) _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 0.333 _diffrn_measured_fraction_theta_max 0.333 _diffrn_measurement_device_type 'Siemens P3/P4' _diffrn_measurement_method \w/2\q _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 0.0216 _diffrn_reflns_av_sigmaI/netI 0.0125 _diffrn_reflns_limit_h_max 4 _diffrn_reflns_limit_h_min -8 _diffrn_reflns_limit_k_max 8 _diffrn_reflns_limit_k_min -8 _diffrn_reflns_limit_l_max 32 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1197 _diffrn_reflns_theta_full 25.03 _diffrn_reflns_theta_max 25.03 _diffrn_reflns_theta_min 2.25 _diffrn_standards_decay_% 0.5 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time ? _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 3.922 _exptl_absorpt_correction_T_max 0.6398 _exptl_absorpt_correction_T_min 0.5310 _exptl_absorpt_correction_type gaussian _exptl_crystal_colour Yellow _exptl_crystal_density_diffrn 2.282 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description Plate _exptl_crystal_F_000 822 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.20 _exptl_crystal_size_min 0.12 _refine_diff_density_max 0.297 _refine_diff_density_min -0.405 _refine_ls_extinction_coef 0.0074(5) _refine_ls_extinction_method 'SHELXTL (Sheldrick, 1983)' _refine_ls_goodness_of_fit_ref 1.187 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 38 _refine_ls_number_reflns 311 _refine_ls_number_restraints 12 _refine_ls_restrained_S_all 1.161 _refine_ls_R_factor_all 0.0159 _refine_ls_R_factor_gt 0.0158 _refine_ls_shift/su_max 0.015 _refine_ls_shift/su_mean 0.003 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme 'calc w=1/[\s^2^(Fo^2^)+(0.0245P)^2^+2.2801P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_wR_factor_ref 0.0437 _reflns_number_gt 309 _reflns_number_total 311 _reflns_threshold_expression >2sigma(I) _[local]_cod_cif_authors_sg_H-M R-3m _[local]_cod_chemical_formula_sum_orig 'Cl4 Co1 Cs1 H18 N6 O8' _cod_depositor_comments ; The following automatic conversions were performed: '_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_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2003152 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' '-x+y, -x, z' 'y, x, -z' 'x-y, -y, -z' '-x, -x+y, -z' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' '-x+y+2/3, -x+1/3, z+1/3' 'y+2/3, x+1/3, -z+1/3' 'x-y+2/3, -y+1/3, -z+1/3' '-x+2/3, -x+y+1/3, -z+1/3' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' '-x+y+1/3, -x+2/3, z+2/3' 'y+1/3, x+2/3, -z+2/3' 'x-y+1/3, -y+2/3, -z+2/3' '-x+1/3, -x+y+2/3, -z+2/3' '-x, -y, -z' 'y, -x+y, -z' 'x-y, x, -z' '-y, -x, z' '-x+y, y, z' 'x, x-y, z' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' 'x-y+2/3, x+1/3, -z+1/3' '-y+2/3, -x+1/3, z+1/3' '-x+y+2/3, y+1/3, z+1/3' 'x+2/3, x-y+1/3, z+1/3' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' 'x-y+1/3, x+2/3, -z+2/3' '-y+1/3, -x+2/3, z+2/3' '-x+y+1/3, y+2/3, z+2/3' 'x+1/3, x-y+2/3, z+2/3' 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 0.0000 0.0000 0.0000 0.0151(3) Uani d S 1 . . Co N 0.1264(2) -0.1264(2) -0.04163(9) 0.0461(8) Uani d SD 1 . . N H(1) 0.183(2) -0.183(2) -0.0260(15) 0.075(13) Uiso d SPD 0.50 . . H H(2) 0.221(3) -0.041(5) -0.0601(5) 0.075(13) Uiso d PD 0.50 . . H H(1') 0.115(4) -0.115(4) -0.0716(8) 0.075(13) Uiso d SPD 0.50 . . H H(2') 0.256(3) -0.076(3) -0.0372(15) 0.075(13) Uiso d PD 0.50 . . H Cl 0.0000 0.0000 0.19145(4) 0.0242(3) Uani d S 1 . . Cl O(1) 0.0000 0.0000 0.13864(15) 0.0684(16) Uani d S 1 . . O O(2) 0.10691(18) -0.10691(18) 0.20953(9) 0.0508(6) Uani d S 1 . . O Cl(1) 0.0000 0.0000 0.36989(4) 0.0316(3) Uani d S 1 . . Cl Cs 0.0000 0.0000 0.5000 0.0293(2) Uani d S 1 . . Cs 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 0.0169(3) 0.0169(3) 0.0117(4) 0.00844(16) 0.000 0.000 N 0.0724(18) 0.0724(18) 0.0239(11) 0.0590(19) 0.0028(5) -0.0028(5) Cl 0.0264(4) 0.0264(4) 0.0198(5) 0.0132(2) 0.000 0.000 O(1) 0.094(3) 0.094(3) 0.0172(17) 0.0470(13) 0.000 0.000 O(2) 0.0565(12) 0.0565(12) 0.0597(13) 0.0436(14) -0.0021(5) 0.0021(5) Cl(1) 0.0325(4) 0.0325(4) 0.0297(6) 0.0163(2) 0.000 0.000 Cs 0.0303(3) 0.0303(3) 0.0272(3) 0.01515(13) 0.000 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source N N 0.0061 0.0033 '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' O O 0.0106 0.0060 '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' Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cs Cs -0.3680 2.1192 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'