#------------------------------------------------------------------------------ #$Date: 2011-09-17 22:27:16 +0200 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2100408.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_2100408 loop_ _publ_author_name 'Friedrich, Alexandra' 'Haussuehl, Eiken' 'Morgenroth, Wolfgang' 'Lieb, Alexandra' 'Winkler, Bj\"orn' 'Knorr, Karsten' 'Schnick, Wolfgang' _publ_section_title ; Crystal structure of the high-pressure phase of the oxonitridosilicate chloride Ce4[Si4O3+xN7-x]Cl1-xOx, x about 0.2. ; _journal_coeditor_code BK5022 _journal_date_accepted 2006-01-26 _journal_date_recd_electronic 2005-09-10 _journal_issue 2 _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 205 _journal_page_last 211 _journal_paper_category FA _journal_volume 62 _journal_year 2006 _chemical_formula_structural Ce4[Si4O3.07N6.93]Cl0.94O0.06 _chemical_formula_sum 'Ce4 Cl0.93 N6.93 O3.14 Si4' _chemical_formula_weight 853.28 _chemical_name_systematic ; cerium oxonitridosilicate chloride ; _symmetry_cell_setting cubic _symmetry_space_group_name_H-M P2(1)3 _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00(4) _cell_angle_beta 90.00(4) _cell_angle_gamma 90.00(4) _cell_formula_units_Z 4 _cell_length_a 10.223(3) _cell_length_b 10.223(3) _cell_length_c 10.223(3) _cell_measurement_pressure '8.5 GPa' _cell_measurement_reflns_used 20 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 12.66 _cell_measurement_theta_min 4.38 _cell_volume 1068.4(5) _computing_cell_refinement 'DIF4 (Eichhorn, 1987a)' _computing_data_collection 'DIF4 (Eichhorn, 1987a)' _computing_data_reduction 'REDUCE (Eichhorn, 1987b); AVSORT (Eichhorn, 1978); ABSORB v6.0 (Angel, 2004)' _computing_molecular_graphics 'ATOMS (Dowty, 1999)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997b)' _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean 'NaJ point detector' _diffrn_measured_fraction_theta_full 0.875 _diffrn_measured_fraction_theta_max 0.875 _diffrn_measurement_device_type 'HUBER diffractometer D3, HASYLAB/DESY' _diffrn_measurement_method 'omega scan, continuous, fixed-phi method' _diffrn_radiation_monochromator 'Si(111) double crystal' _diffrn_radiation_source 'synchrotron HASYLAB/DESY' _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.45000 _diffrn_reflns_av_R_equivalents 0.0420 _diffrn_reflns_av_sigmaI/netI 0.0307 _diffrn_reflns_limit_h_max 11 _diffrn_reflns_limit_h_min -12 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -12 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_l_min -8 _diffrn_reflns_number 1557 _diffrn_reflns_theta_full 15.42 _diffrn_reflns_theta_max 15.42 _diffrn_reflns_theta_min 1.78 _diffrn_standards_interval_time '50 min' _diffrn_standards_number 1 _exptl_absorpt_coefficient_mu 4.647 _exptl_absorpt_correction_T_max 0.507 _exptl_absorpt_correction_T_min 0.377 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details ; Gaussian integration over a grid of 16 x 16 x 16 points = 4096 total grid points Based upon method of Burnham (1966) Data corrected for diamond-anvil cell absorption Note that exptl_absorpt_correction_tmin and _tmax the total correction factors applied to the intensities The individual factors are: range of dac transmission factors (min-max) 0.466 0.597 thickness of diamond anvil 1: 1.300 mm, mu = 0.0958 mm-1 thickness of platten 1: 4.000 mm, mu = 0.0334 mm-1 thickness of diamond anvil 2: 1.300 mm, mu = 0.0958 mm-1 thickness of platten 2: 4.000 mm, mu = 0.0334 mm-1 No gasket shadowing corrections were made ; _exptl_crystal_colour orange _exptl_crystal_density_diffrn 5.305 _exptl_crystal_density_method 'not measured' _exptl_crystal_description ; round plate, crystal was described in terms of coordinates of corners on the orthogonal phi-axis coordinate system of Busing and Levy (1967) (ie +Y along beam, +Z up at circles zero, +X to make right-handed set) with origin at the centre of the face of the incident-beam anvil loop is over x, y, z (mm) -0.034000 0.000000 0.020000 -0.034000 0.035000 0.020000 0.080393 0.000000 -0.047290 0.080393 0.035000 -0.047290 -0.048000 0.000000 0.024000 -0.048000 0.035000 0.024000 -0.102000 0.000000 0.007000 -0.102000 0.035000 0.007000 -0.105000 0.000000 -0.034000 -0.105000 0.035000 -0.034000 -0.088000 0.000000 -0.082000 -0.088000 0.035000 -0.082000 -0.048000 0.000000 -0.088000 -0.048000 0.035000 -0.088000 ; _exptl_crystal_F_000 1510 _exptl_crystal_size_max 0.112 _exptl_crystal_size_mid 0.105 _exptl_crystal_size_min 0.035 _refine_diff_density_max 1.347 _refine_diff_density_min -1.260 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack -0.04(14) _refine_ls_extinction_coef 0.0030(8) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method SHELXL _refine_ls_goodness_of_fit_ref 1.037 _refine_ls_matrix_type full _refine_ls_number_parameters 37 _refine_ls_number_reflns 535 _refine_ls_number_restraints 4 _refine_ls_restrained_S_all 1.033 _refine_ls_R_factor_all 0.0303 _refine_ls_R_factor_gt 0.0279 _refine_ls_shift/su_max 0.074 _refine_ls_shift/su_mean 0.008 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0449P)^2^+11.8113P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0687 _refine_ls_wR_factor_ref 0.0698 _reflns_number_gt 510 _reflns_number_total 535 _reflns_threshold_expression >2sigma(I) _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Cubic' changed to 'cubic' 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_enum 1527 2010-12-29 10:47:43Z saulius ; _cod_database_code 2100408 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' '-x, y+1/2, -z+1/2' 'z, x, y' 'y, z, x' 'x+1/2, -y+1/2, -z' 'z+1/2, -x+1/2, -y' '-z+1/2, -x, y+1/2' '-z, x+1/2, -y+1/2' '-y, z+1/2, -x+1/2' 'y+1/2, -z+1/2, -x' '-y+1/2, -z, x+1/2' loop_ _atom_site_type_symbol _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 Ce Ce1 0.81275(7) 0.69676(7) 0.03900(7) 0.0099(3) Uiso d . 1 Ce Ce2 0.0413(16) 0.0413(16) 0.0413(16) 0.0091(4) Uiso d SP 0.042(2) Ce Ce3 0.10602(7) 0.10602(7) 0.10602(7) 0.0091(4) Uiso d SP 0.958(2) Si Si1 0.0761(3) 0.7490(3) 0.1971(3) 0.0052(7) Uiso d . 1 Si Si2 0.4275(3) 0.4275(3) 0.4275(3) 0.0062(11) Uiso d S 1 O O1 0.3355(8) 0.3355(8) 0.3355(8) 0.009(3) Uiso d S 1 Cl Cl2 0.9317(3) 0.9317(3) 0.9317(3) 0.0124(12) Uiso d SP 0.927(11) O O2 0.9317(3) 0.9317(3) 0.9317(3) 0.0124(12) Uiso d SP 0.073(11) O O3 0.9248(9) 0.7947(9) 0.2349(9) 0.011(2) Uiso d P 0.690(4) N N3 0.9248(9) 0.7947(9) 0.2349(9) 0.011(2) Uiso d P 0.310(4) N N1 0.1262(11) 0.6539(11) 0.3286(10) 0.013(2) Uiso d . 1 N N2 0.0582(11) 0.6382(10) 0.0760(10) 0.015(3) Uiso d . 1 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Ce Ce -0.9381 1.1779 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Si Si 0.0330 0.0274 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0027 0.0022 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0010 0.0012 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Cl Cl 0.0664 0.0632 '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 N3 Ce1 O3 7_566 7_566 0.0(6) N3 Ce1 O1 7_566 3_655 72.8(3) O3 Ce1 O1 7_566 3_655 72.8(3) N3 Ce1 O3 7_566 . 77.2(5) O3 Ce1 O3 7_566 . 77.2(5) O1 Ce1 O3 3_655 . 68.4(3) N3 Ce1 N1 7_566 9_655 103.2(3) O3 Ce1 N1 7_566 9_655 103.2(3) O1 Ce1 N1 3_655 9_655 102.7(3) O3 Ce1 N1 . 9_655 170.7(3) N3 Ce1 N2 7_566 9_655 112.7(3) O3 Ce1 N2 7_566 9_655 112.7(3) O1 Ce1 N2 3_655 9_655 165.4(4) O3 Ce1 N2 . 9_655 125.5(3) N1 Ce1 N2 9_655 9_655 63.2(3) N3 Ce1 N2 7_566 1_655 96.0(3) O3 Ce1 N2 7_566 1_655 96.0(3) O1 Ce1 N2 3_655 1_655 130.9(3) O3 Ce1 N2 . 1_655 62.5(3) N1 Ce1 N2 9_655 1_655 126.4(3) N2 Ce1 N2 9_655 1_655 63.2(5) N3 Ce1 O2 7_566 1_554 152.7(3) O3 Ce1 O2 7_566 1_554 152.7(3) O1 Ce1 O2 3_655 1_554 88.74(15) O3 Ce1 O2 . 1_554 77.4(2) N1 Ce1 O2 9_655 1_554 100.3(3) N2 Ce1 O2 9_655 1_554 90.2(2) N2 Ce1 O2 1_655 1_554 80.9(2) N3 Ce1 Cl2 7_566 1_554 152.7(3) O3 Ce1 Cl2 7_566 1_554 152.7(3) O1 Ce1 Cl2 3_655 1_554 88.74(15) O3 Ce1 Cl2 . 1_554 77.4(2) N1 Ce1 Cl2 9_655 1_554 100.3(3) N2 Ce1 Cl2 9_655 1_554 90.2(2) N2 Ce1 Cl2 1_655 1_554 80.9(2) O2 Ce1 Cl2 1_554 1_554 0.00(4) N3 Ce1 Si2 7_566 2_664 110.4(2) O3 Ce1 Si2 7_566 2_664 110.4(2) O1 Ce1 Si2 3_655 2_664 161.12(15) O3 Ce1 Si2 . 2_664 93.7(2) N1 Ce1 Si2 9_655 2_664 94.8(3) N2 Ce1 Si2 9_655 2_664 31.8(2) N2 Ce1 Si2 1_655 2_664 31.8(2) O2 Ce1 Si2 1_554 2_664 81.05(9) Cl2 Ce1 Si2 1_554 2_664 81.05(9) N3 Ce1 Si1 7_566 1_655 90.5(2) O3 Ce1 Si1 7_566 1_655 90.5(2) O1 Ce1 Si1 3_655 1_655 99.2(2) O3 Ce1 Si1 . 1_655 31.2(2) N1 Ce1 Si1 9_655 1_655 156.8(3) N2 Ce1 Si1 9_655 1_655 94.4(3) N2 Ce1 Si1 1_655 1_655 31.9(2) O2 Ce1 Si1 1_554 1_655 72.51(9) Cl2 Ce1 Si1 1_554 1_655 72.51(9) Si2 Ce1 Si1 2_664 1_655 62.59(6) Ce3 Ce2 O2 . 1_444 180.0(11) Ce3 Ce2 Cl2 . 1_444 180.0(11) O2 Ce2 Cl2 1_444 1_444 0.0(4) Ce3 Ce2 N1 . 11_455 79.6(7) O2 Ce2 N1 1_444 11_455 100.4(7) Cl2 Ce2 N1 1_444 11_455 100.4(7) Ce3 Ce2 N1 . 8_554 79.6(7) O2 Ce2 N1 1_444 8_554 100.4(7) Cl2 Ce2 N1 1_444 8_554 100.4(7) N1 Ce2 N1 11_455 8_554 116.8(4) Ce3 Ce2 N1 . 3_545 79.6(7) O2 Ce2 N1 1_444 3_545 100.4(7) Cl2 Ce2 N1 1_444 3_545 100.4(7) N1 Ce2 N1 11_455 3_545 116.8(4) N1 Ce2 N1 8_554 3_545 116.8(4) Ce3 Ce2 Si1 . 1_545 100.1(5) O2 Ce2 Si1 1_444 1_545 79.9(5) Cl2 Ce2 Si1 1_444 1_545 79.9(5) N1 Ce2 Si1 11_455 1_545 138.8(3) N1 Ce2 Si1 8_554 1_545 27.4(3) N1 Ce2 Si1 3_545 1_545 103.3(3) Ce3 Ce2 Si1 . 5_455 100.1(5) O2 Ce2 Si1 1_444 5_455 79.9(5) Cl2 Ce2 Si1 1_444 5_455 79.9(5) N1 Ce2 Si1 11_455 5_455 103.3(3) N1 Ce2 Si1 8_554 5_455 138.8(3) N1 Ce2 Si1 3_545 5_455 27.4(3) Si1 Ce2 Si1 1_545 5_455 117.0(3) Ce3 Ce2 Si1 . 4_554 100.1(5) O2 Ce2 Si1 1_444 4_554 79.9(5) Cl2 Ce2 Si1 1_444 4_554 79.9(5) N1 Ce2 Si1 11_455 4_554 27.4(3) N1 Ce2 Si1 8_554 4_554 103.3(3) N1 Ce2 Si1 3_545 4_554 138.8(3) Si1 Ce2 Si1 1_545 4_554 117.0(3) Si1 Ce2 Si1 5_455 4_554 117.0(3) Ce3 Ce2 Ce1 . 12_554 94.2(4) O2 Ce2 Ce1 1_444 12_554 85.8(4) Cl2 Ce2 Ce1 1_444 12_554 85.8(4) N1 Ce2 Ce1 11_455 12_554 158.6(4) N1 Ce2 Ce1 8_554 12_554 81.6(3) N1 Ce2 Ce1 3_545 12_554 41.9(3) Si1 Ce2 Ce1 1_545 12_554 62.19(8) Si1 Ce2 Ce1 5_455 12_554 57.32(8) Si1 Ce2 Ce1 4_554 12_554 165.5(9) Ce3 Ce2 Ce1 . 6_455 94.2(4) O2 Ce2 Ce1 1_444 6_455 85.8(4) Cl2 Ce2 Ce1 1_444 6_455 85.8(4) N1 Ce2 Ce1 11_455 6_455 81.6(3) N1 Ce2 Ce1 8_554 6_455 41.8(3) N1 Ce2 Ce1 3_545 6_455 158.6(4) Si1 Ce2 Ce1 1_545 6_455 57.32(8) Si1 Ce2 Ce1 5_455 6_455 165.5(9) Si1 Ce2 Ce1 4_554 6_455 62.19(8) Ce1 Ce2 Ce1 12_554 6_455 119.47(11) Ce3 Ce2 Ce1 . 9_545 94.2(4) O2 Ce2 Ce1 1_444 9_545 85.8(4) Cl2 Ce2 Ce1 1_444 9_545 85.8(4) N1 Ce2 Ce1 11_455 9_545 41.9(3) N1 Ce2 Ce1 8_554 9_545 158.6(4) N1 Ce2 Ce1 3_545 9_545 81.6(3) Si1 Ce2 Ce1 1_545 9_545 165.5(9) Si1 Ce2 Ce1 5_455 9_545 62.19(8) Si1 Ce2 Ce1 4_554 9_545 57.32(8) Ce1 Ce2 Ce1 12_554 9_545 119.47(11) Ce1 Ce2 Ce1 6_455 9_545 119.47(11) Ce2 Ce3 N1 . 11_455 73.8(3) Ce2 Ce3 N1 . 8_554 73.8(3) N1 Ce3 N1 11_455 8_554 112.5(2) Ce2 Ce3 N1 . 3_545 73.8(3) N1 Ce3 N1 11_455 3_545 112.5(2) N1 Ce3 N1 8_554 3_545 112.5(2) Ce2 Ce3 N3 . 11_456 137.4(2) N1 Ce3 N3 11_455 11_456 64.2(3) N1 Ce3 N3 8_554 11_456 115.2(3) N1 Ce3 N3 3_545 11_456 128.7(3) Ce2 Ce3 N3 . 8_564 137.4(2) N1 Ce3 N3 11_455 8_564 128.7(3) N1 Ce3 N3 8_554 8_564 64.2(3) N1 Ce3 N3 3_545 8_564 115.2(3) N3 Ce3 N3 11_456 8_564 71.8(3) Ce2 Ce3 N3 . 3_645 137.4(2) N1 Ce3 N3 11_455 3_645 115.2(3) N1 Ce3 N3 8_554 3_645 128.7(3) N1 Ce3 N3 3_545 3_645 64.2(3) N3 Ce3 N3 11_456 3_645 71.8(3) N3 Ce3 N3 8_564 3_645 71.8(3) Ce2 Ce3 O3 . 11_456 137.4(2) N1 Ce3 O3 11_455 11_456 64.2(3) N1 Ce3 O3 8_554 11_456 115.2(3) N1 Ce3 O3 3_545 11_456 128.7(3) N3 Ce3 O3 11_456 11_456 0.0(5) N3 Ce3 O3 8_564 11_456 71.8(3) N3 Ce3 O3 3_645 11_456 71.8(3) Ce2 Ce3 O3 . 8_564 137.4(2) N1 Ce3 O3 11_455 8_564 128.7(3) N1 Ce3 O3 8_554 8_564 64.2(3) N1 Ce3 O3 3_545 8_564 115.2(3) N3 Ce3 O3 11_456 8_564 71.8(3) N3 Ce3 O3 8_564 8_564 0.0(5) N3 Ce3 O3 3_645 8_564 71.8(3) O3 Ce3 O3 11_456 8_564 71.8(3) Ce2 Ce3 O3 . 3_645 137.4(2) N1 Ce3 O3 11_455 3_645 115.2(3) N1 Ce3 O3 8_554 3_645 128.7(3) N1 Ce3 O3 3_545 3_645 64.2(3) N3 Ce3 O3 11_456 3_645 71.8(3) N3 Ce3 O3 8_564 3_645 71.8(3) N3 Ce3 O3 3_645 3_645 0.0(5) O3 Ce3 O3 11_456 3_645 71.8(3) O3 Ce3 O3 8_564 3_645 71.8(3) Ce2 Ce3 Cl2 . 1_444 0.0(7) N1 Ce3 Cl2 11_455 1_444 73.8(3) N1 Ce3 Cl2 8_554 1_444 73.8(3) N1 Ce3 Cl2 3_545 1_444 73.8(3) N3 Ce3 Cl2 11_456 1_444 137.4(2) N3 Ce3 Cl2 8_564 1_444 137.4(2) N3 Ce3 Cl2 3_645 1_444 137.4(2) O3 Ce3 Cl2 11_456 1_444 137.4(2) O3 Ce3 Cl2 8_564 1_444 137.4(2) O3 Ce3 Cl2 3_645 1_444 137.4(2) Ce2 Ce3 Si1 . 3_545 107.43(6) N1 Ce3 Si1 11_455 3_545 127.1(3) N1 Ce3 Si1 8_554 3_545 118.5(3) N1 Ce3 Si1 3_545 3_545 33.9(3) N3 Ce3 Si1 11_456 3_545 103.5(2) N3 Ce3 Si1 8_564 3_545 87.1(2) N3 Ce3 Si1 3_645 3_545 32.3(2) O3 Ce3 Si1 11_456 3_545 103.5(2) O3 Ce3 Si1 8_564 3_545 87.1(2) O3 Ce3 Si1 3_645 3_545 32.3(2) Cl2 Ce3 Si1 1_444 3_545 107.43(6) N1 Si1 N3 8_564 1_455 113.0(5) N1 Si1 O3 8_564 1_455 113.0(5) N3 Si1 O3 1_455 1_455 0.0(2) N1 Si1 N2 8_564 . 112.5(6) N3 Si1 N2 1_455 . 105.0(5) O3 Si1 N2 1_455 . 105.0(5) N1 Si1 N1 8_564 . 117.5(7) N3 Si1 N1 1_455 . 104.6(5) O3 Si1 N1 1_455 . 104.6(5) N2 Si1 N1 . . 102.9(5) N1 Si1 Ce3 8_564 3 152.0(4) N3 Si1 Ce3 1_455 3 54.8(3) O3 Si1 Ce3 1_455 3 54.8(3) N2 Si1 Ce3 . 3 95.4(4) N1 Si1 Ce3 . 3 54.0(4) N1 Si1 Ce1 8_564 1_455 119.2(4) N3 Si1 Ce1 1_455 1_455 51.5(3) O3 Si1 Ce1 1_455 1_455 51.5(3) N2 Si1 Ce1 . 1_455 54.8(4) N1 Si1 Ce1 . 1_455 123.2(4) Ce3 Si1 Ce1 3 1_455 75.13(7) N1 Si1 Ce1 8_564 11_456 118.2(4) N3 Si1 Ce1 1_455 11_456 128.8(4) O3 Si1 Ce1 1_455 11_456 128.8(4) N2 Si1 Ce1 . 11_456 53.1(4) N1 Si1 Ce1 . 11_456 52.7(4) Ce3 Si1 Ce1 3 11_456 79.53(7) Ce1 Si1 Ce1 1_455 11_456 98.97(9) N1 Si1 Ce2 8_564 1_565 42.6(5) N3 Si1 Ce2 1_455 1_565 76.4(4) O3 Si1 Ce2 1_455 1_565 76.4(4) N2 Si1 Ce2 . 1_565 103.5(6) N1 Si1 Ce2 . 1_565 152.2(6) Ce3 Si1 Ce2 3 1_565 130.78(13) Ce1 Si1 Ce2 1_455 1_565 79.7(5) Ce1 Si1 Ce2 11_456 1_565 146.6(2) N1 Si1 Ce1 8_564 6_465 44.2(4) N3 Si1 Ce1 1_455 6_465 140.1(4) O3 Si1 Ce1 1_455 6_465 140.1(4) N2 Si1 Ce1 . 6_465 70.8(4) N1 Si1 Ce1 . 6_465 115.1(4) Ce3 Si1 Ce1 3 6_465 161.04(11) Ce1 Si1 Ce1 1_455 6_465 105.28(9) Ce1 Si1 Ce1 11_456 6_465 81.71(8) Ce2 Si1 Ce1 1_565 6_465 66.81(6) O1 Si2 N2 . 10_655 110.1(4) O1 Si2 N2 . 7_556 110.1(4) N2 Si2 N2 10_655 7_556 108.8(4) O1 Si2 N2 . 2_565 110.1(4) N2 Si2 N2 10_655 2_565 108.8(4) N2 Si2 N2 7_556 2_565 108.8(4) O1 Si2 Ce1 . 2_665 117.50(9) N2 Si2 Ce1 10_655 2_665 132.4(5) N2 Si2 Ce1 7_556 2_665 54.2(4) N2 Si2 Ce1 2_565 2_665 55.6(4) O1 Si2 Ce1 . 7_566 117.50(9) N2 Si2 Ce1 10_655 7_566 54.2(4) N2 Si2 Ce1 7_556 7_566 55.6(4) N2 Si2 Ce1 2_565 7_566 132.4(5) Ce1 Si2 Ce1 2_665 7_566 100.38(11) O1 Si2 Ce1 . 10_656 117.50(9) N2 Si2 Ce1 10_655 10_656 55.6(4) N2 Si2 Ce1 7_556 10_656 132.4(5) N2 Si2 Ce1 2_565 10_656 54.2(4) Ce1 Si2 Ce1 2_665 10_656 100.38(11) Ce1 Si2 Ce1 7_566 10_656 100.38(11) O1 Si2 Ce1 . 8_564 41.02(6) N2 Si2 Ce1 10_655 8_564 139.0(4) N2 Si2 Ce1 7_556 8_564 72.2(4) N2 Si2 Ce1 2_565 8_564 109.3(4) Ce1 Si2 Ce1 2_665 8_564 82.87(4) Ce1 Si2 Ce1 7_566 8_564 106.87(4) Ce1 Si2 Ce1 10_656 8_564 151.54(11) O1 Si2 Ce1 . 11_456 41.02(6) N2 Si2 Ce1 10_655 11_456 72.2(4) N2 Si2 Ce1 7_556 11_456 109.3(4) N2 Si2 Ce1 2_565 11_456 139.0(4) Ce1 Si2 Ce1 2_665 11_456 151.54(11) Ce1 Si2 Ce1 7_566 11_456 82.87(4) Ce1 Si2 Ce1 10_656 11_456 106.87(4) Ce1 Si2 Ce1 8_564 11_456 69.28(10) O1 Si2 Ce1 . 3_645 41.02(6) N2 Si2 Ce1 10_655 3_645 109.3(4) N2 Si2 Ce1 7_556 3_645 139.0(4) N2 Si2 Ce1 2_565 3_645 72.2(4) Ce1 Si2 Ce1 2_665 3_645 106.87(4) Ce1 Si2 Ce1 7_566 3_645 151.54(11) Ce1 Si2 Ce1 10_656 3_645 82.87(4) Ce1 Si2 Ce1 8_564 3_645 69.28(10) Ce1 Si2 Ce1 11_456 3_645 69.28(10) Si2 O1 Ce1 . 11_456 113.0(3) Si2 O1 Ce1 . 3_645 113.0(3) Ce1 O1 Ce1 11_456 3_645 105.8(3) Si2 O1 Ce1 . 8_564 113.0(3) Ce1 O1 Ce1 11_456 8_564 105.8(3) Ce1 O1 Ce1 3_645 8_564 105.8(3) Ce2 Cl2 Ce1 1_666 1_556 120.05(9) Ce2 Cl2 Ce1 1_666 4_655 120.05(9) Ce1 Cl2 Ce1 1_556 4_655 97.12(12) Ce2 Cl2 Ce1 1_666 5_565 120.05(9) Ce1 Cl2 Ce1 1_556 5_565 97.12(12) Ce1 Cl2 Ce1 4_655 5_565 97.12(12) Ce2 Cl2 Ce3 1_666 1_666 0.0(4) Ce1 Cl2 Ce3 1_556 1_666 120.05(9) Ce1 Cl2 Ce3 4_655 1_666 120.05(9) Ce1 Cl2 Ce3 5_565 1_666 120.05(9) Si1 O3 Ce1 1_655 12_664 143.9(5) Si1 O3 Ce1 1_655 . 97.3(4) Ce1 O3 Ce1 12_664 . 109.3(3) Si1 O3 Ce3 1_655 3_655 92.9(4) Ce1 O3 Ce3 12_664 3_655 106.2(3) Ce1 O3 Ce3 . 3_655 98.7(3) Si1 N1 Si1 10_655 . 122.0(7) Si1 N1 Ce2 10_655 3 110.0(7) Si1 N1 Ce2 . 3 118.5(8) Si1 N1 Ce3 10_655 3 128.3(6) Si1 N1 Ce3 . 3 92.1(5) Ce2 N1 Ce3 3 3 26.6(7) Si1 N1 Ce1 10_655 11_456 108.7(5) Si1 N1 Ce1 . 11_456 94.5(5) Ce2 N1 Ce1 3 11_456 98.2(4) Ce3 N1 Ce1 3 11_456 105.5(4) Si1 N2 Si2 . 2_564 158.3(7) Si1 N2 Ce1 . 11_456 95.1(5) Si2 N2 Ce1 2_564 11_456 94.1(4) Si1 N2 Ce1 . 1_455 93.3(4) Si2 N2 Ce1 2_564 1_455 92.5(5) Ce1 N2 Ce1 11_456 1_455 139.3(4) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Ce1 N3 7_566 2.251(9) Ce1 O3 7_566 2.251(9) Ce1 O1 3_655 2.440(6) Ce1 O3 . 2.515(9) Ce1 N1 9_655 2.549(11) Ce1 N2 9_655 2.565(10) Ce1 N2 1_655 2.608(11) Ce1 O2 1_554 2.907(3) Ce1 Cl2 1_554 2.907(3) Ce1 Si2 2_664 3.157(3) Ce1 Si1 1_655 3.186(3) Ce2 Ce3 . 1.15(3) Ce2 O2 1_444 1.94(3) Ce2 Cl2 1_444 1.94(3) Ce2 N1 11_455 2.455(12) Ce2 N1 8_554 2.455(12) Ce2 N1 3_545 2.455(12) Ce2 Si1 1_545 3.405(6) Ce2 Si1 5_455 3.405(6) Ce2 Si1 4_554 3.405(6) Ce2 Ce1 12_554 3.781(2) Ce2 Ce1 6_455 3.781(2) Ce2 Ce1 9_545 3.781(2) Ce3 N1 11_455 2.514(11) Ce3 N1 8_554 2.514(11) Ce3 N1 3_545 2.514(11) Ce3 N3 11_456 2.542(9) Ce3 N3 8_564 2.542(9) Ce3 N3 3_645 2.542(9) Ce3 O3 11_456 2.542(9) Ce3 O3 8_564 2.542(9) Ce3 O3 3_645 2.542(9) Ce3 Cl2 1_444 3.086(5) Ce3 Si1 3_545 3.107(3) Si1 N1 8_564 1.665(11) Si1 N3 1_455 1.662(9) Si1 O3 1_455 1.662(9) Si1 N2 . 1.688(11) Si1 N1 . 1.736(11) Si1 Ce3 3 3.107(3) Si1 Ce1 1_455 3.186(3) Si1 Ce1 11_456 3.193(3) Si1 Ce2 1_565 3.405(6) Si1 Ce1 6_465 3.462(4) Si2 O1 . 1.630(15) Si2 N2 10_655 1.667(11) Si2 N2 7_556 1.667(11) Si2 N2 2_565 1.667(11) Si2 Ce1 2_665 3.157(3) Si2 Ce1 7_566 3.156(3) Si2 Ce1 10_656 3.156(3) Si2 Ce1 8_564 3.423(4) Si2 Ce1 11_456 3.423(4) Si2 Ce1 3_645 3.423(4) O1 Ce1 11_456 2.440(6) O1 Ce1 3_645 2.440(6) O1 Ce1 8_564 2.440(6) Cl2 Ce2 1_666 1.94(3) Cl2 Ce1 1_556 2.907(3) Cl2 Ce1 4_655 2.907(3) Cl2 Ce1 5_565 2.907(3) Cl2 Ce3 1_666 3.086(5) O3 Si1 1_655 1.662(9) O3 Ce1 12_664 2.251(9) O3 Ce3 3_655 2.542(9) N1 Si1 10_655 1.665(11) N1 Ce2 3 2.455(12) N1 Ce3 3 2.514(11) N1 Ce1 11_456 2.549(11) N2 Si2 2_564 1.667(11) N2 Ce1 11_456 2.565(10) N2 Ce1 1_455 2.608(11)