#------------------------------------------------------------------------------ #$Date: 2023-03-26 09:09:57 +0100 (Sun, 26 Mar 2023) $ #$Revision: 282068 $ #$URL: svn://www.crystallography.net/cod/cif/2/20/32/2203238.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_2203238 loop_ _publ_author_name 'Qing-Qing Kang' 'La-Sheng Long' 'Rong-Bin Huang' 'Lan-Sun Zheng' _publ_section_title ; La(NO~2~)~3~, a novel (3,9)-connected lanthanide-based network ; _journal_issue 2 _journal_name_full 'Acta Crystallographica, Section E' _journal_page_first i12 _journal_page_last i14 _journal_paper_doi 10.1107/S1600536804000297 _journal_volume 60 _journal_year 2004 _chemical_formula_iupac 'La (N O2)3' _chemical_formula_structural 'La (N O2)3' _chemical_formula_sum 'La N3 O6' _chemical_formula_weight 276.94 _chemical_name_systematic 'Lanthanum(III) nitrite' _space_group_IT_number 160 _symmetry_cell_setting trigonal _symmetry_space_group_name_Hall 'R 3 -2"' _symmetry_space_group_name_H-M 'R 3 m :H' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_formula_units_Z 3 _cell_length_a 10.6226(19) _cell_length_b 10.6226(19) _cell_length_c 4.0954(15) _cell_measurement_reflns_used 746 _cell_measurement_temperature 273(2) _cell_measurement_theta_max 28.003 _cell_measurement_theta_min 3.836 _cell_volume 400.21(18) _computing_cell_refinement 'SAINT (Bruker, 2001)' _computing_data_collection 'SMART (Bruker, 2001)' _computing_data_reduction SAINT _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _database_code_amcsd 0010419 _diffrn_ambient_temperature 298(2) _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measurement_device_type 'Bruker SMART APEX 2000' _diffrn_measurement_method '\f and \w' _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 0.0233 _diffrn_reflns_av_sigmaI/netI 0.0231 _diffrn_reflns_limit_h_max 13 _diffrn_reflns_limit_h_min -13 _diffrn_reflns_limit_k_max 13 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 5 _diffrn_reflns_limit_l_min -3 _diffrn_reflns_number 738 _diffrn_reflns_theta_full 26.99 _diffrn_reflns_theta_max 26.99 _diffrn_reflns_theta_min 3.84 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_interval_time 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 7.986 _exptl_absorpt_correction_T_max 0.9244 _exptl_absorpt_correction_T_min 0.4474 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ; (SADABS; Sheldrick, 1996) ; _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 3.447 _exptl_crystal_density_meas ? _exptl_crystal_density_method . _exptl_crystal_description needle _exptl_crystal_F_000 378 _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.01 _exptl_crystal_size_min 0.01 _refine_diff_density_max 0.347 _refine_diff_density_min -0.452 _refine_ls_abs_structure_details 'Flack (1983), 40 Friedel pairs' _refine_ls_abs_structure_Flack 0.06(5) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.137 _refine_ls_matrix_type full _refine_ls_number_parameters 22 _refine_ls_number_reflns 195 _refine_ls_number_restraints 1 _refine_ls_restrained_S_all 1.134 _refine_ls_R_factor_all 0.0128 _refine_ls_R_factor_gt 0.0128 _refine_ls_shift/su_max 0.025 _refine_ls_shift/su_mean 0.003 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(Fo^2^)+(0.0156P)^2^] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0292 _refine_ls_wR_factor_ref 0.0292 _reflns_number_gt 195 _reflns_number_total 195 _reflns_threshold_expression I>2\s(I) _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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_original_sg_symbol_H-M 'R 3 m' _cod_database_code 2203238 _amcsd_formula_title La(NO2)3 loop_ _space_group_symop_operation_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' 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_type_symbol La1 0.0000 0.0000 0.2723 0.00817(6) Uani d S 1 La O1 -0.3960(3) -0.19798(15) 0.9551(7) 0.0199(7) Uani d S 1 O O2 -0.1705(3) -0.08523(13) 0.7754(7) 0.0125(5) Uani d S 1 O N1 -0.3069(4) -0.15346(18) 0.7324(10) 0.0218(8) Uani d S 1 N 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 La1 0.00908(7) 0.00908(7) 0.00635(12) 0.00454(3) 0.000 0.000 O1 0.0113(11) 0.0282(11) 0.0146(17) 0.0057(6) 0.0032(11) 0.0016(5) O2 0.0066(10) 0.0155(9) 0.0124(13) 0.0033(5) 0.0006(9) 0.0003(4) N1 0.0188(15) 0.0255(12) 0.0189(18) 0.0094(8) 0.0004(13) 0.0002(6) 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' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' La La -0.2871 2.4523 '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 O1 La1 O1 9_444 7_554 119.932(6) ? O1 La1 O1 9_444 8_454 119.930(6) ? O1 La1 O1 7_554 8_454 119.930(6) ? O1 La1 O2 9_444 1_554 73.50(6) ? O1 La1 O2 7_554 1_554 129.13(9) ? O1 La1 O2 8_454 1_554 73.50(6) ? O1 La1 O2 9_444 2_554 73.50(6) ? O1 La1 O2 7_554 2_554 73.50(6) ? O1 La1 O2 8_454 2_554 129.13(9) ? O2 La1 O2 1_554 2_554 63.82(10) ? O1 La1 O2 9_444 3_554 129.13(9) ? O1 La1 O2 7_554 3_554 73.50(6) ? O1 La1 O2 8_454 3_554 73.50(6) ? O2 La1 O2 1_554 3_554 63.82(10) ? O2 La1 O2 2_554 3_554 63.82(10) ? O1 La1 O2 9_444 3 125.76(9) ? O1 La1 O2 7_554 3 71.11(6) ? O1 La1 O2 8_454 3 71.11(6) ? O2 La1 O2 1_554 3 144.60(4) ? O2 La1 O2 2_554 3 144.60(4) ? O2 La1 O2 3_554 3 105.11(9) ? O1 La1 O2 9_444 2 71.11(6) ? O1 La1 O2 7_554 2 71.11(6) ? O1 La1 O2 8_454 2 125.76(9) ? O2 La1 O2 1_554 2 144.60(4) ? O2 La1 O2 2_554 2 105.11(9) ? O2 La1 O2 3_554 2 144.60(4) ? O2 La1 O2 3 2 63.27(10) ? O1 La1 O2 9_444 . 71.11(6) ? O1 La1 O2 7_554 . 125.76(9) ? O1 La1 O2 8_454 . 71.11(6) ? O2 La1 O2 1_554 . 105.11(9) ? O2 La1 O2 2_554 . 144.60(4) ? O2 La1 O2 3_554 . 144.60(4) ? O2 La1 O2 3 . 63.27(10) ? O2 La1 O2 2 . 63.27(10) ? O1 La1 La1 9_444 1_554 91.52(6) ? O1 La1 La1 7_554 1_554 91.52(6) ? O1 La1 La1 8_454 1_554 91.52(6) ? O2 La1 La1 1_554 1_554 37.61(6) ? O2 La1 La1 2_554 1_554 37.61(6) ? O2 La1 La1 3_554 1_554 37.61(6) ? O2 La1 La1 3 1_554 142.72(6) ? O2 La1 La1 2 1_554 142.72(6) ? O2 La1 La1 . 1_554 142.72(6) ? O1 La1 La1 9_444 1_556 88.48(6) ? O1 La1 La1 7_554 1_556 88.48(6) ? O1 La1 La1 8_454 1_556 88.48(6) ? O2 La1 La1 1_554 1_556 142.39(6) ? O2 La1 La1 2_554 1_556 142.39(6) ? O2 La1 La1 3_554 1_556 142.39(6) ? O2 La1 La1 3 1_556 37.28(6) ? O2 La1 La1 2 1_556 37.28(6) ? O2 La1 La1 . 1_556 37.28(6) ? La1 La1 La1 1_554 1_556 180.0 ? N1 O1 La1 . 13_445 130.4(2) ? N1 O2 La1 . 1_556 135.6(3) ? N1 O2 La1 . . 119.3(2) ? La1 O2 La1 1_556 . 105.11(9) ? O1 N1 O2 . . 124.0(4) y 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 La1 O1 9_444 2.491(3) y La1 O1 7_554 2.491(3) ? La1 O1 8_454 2.491(3) ? La1 O2 1_554 2.569(3) y La1 O2 2_554 2.569(3) ? La1 O2 3_554 2.569(3) ? La1 O2 3 2.589(3) ? La1 O2 2 2.589(3) ? La1 O2 . 2.589(3) y La1 La1 1_554 4.0954(15) y La1 La1 1_556 4.0954(15) ? O1 N1 . 1.226(5) y O1 La1 13_445 2.491(3) ? O2 N1 . 1.268(4) y O2 La1 1_556 2.569(3) ? loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0010419