#------------------------------------------------------------------------------ #$Date: 2016-02-20 05:06:23 +0200 (Sat, 20 Feb 2016) $ #$Revision: 176774 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/20/57/2205764.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_2205764 loop_ _publ_author_name 'Timofte, Tudor' 'Babai, Arash' 'Meyer, Gerd' 'Mudring, Anja' _publ_section_title ; Neodymium triiodide nonahydrate ; _journal_issue 5 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first i87 _journal_page_last i88 _journal_paper_doi 10.1107/S160053680501216X _journal_volume 61 _journal_year 2005 _chemical_formula_iupac 'Nd I3 , 9H2 O' _chemical_formula_moiety 'Nd I3 , 9H2 O' _chemical_formula_sum 'H18 I3 Nd O9' _chemical_formula_weight 687.08 _chemical_name_common 'neodymium triiodide nonahydrate' _chemical_name_systematic 'neodymium triiodide nonahydrate' _space_group_IT_number 59 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ab 2a' _symmetry_space_group_name_H-M 'P m m n :2' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 11.6604(15) _cell_length_b 8.0103(11) _cell_length_c 8.9702(16) _cell_measurement_reflns_used 1391 _cell_measurement_temperature 278(2) _cell_measurement_theta_max 28.03 _cell_measurement_theta_min 1.9 _cell_volume 837.8(2) _computing_cell_refinement X-AREA _computing_data_collection 'X-AREA (Stoe & Cie, 2002)' _computing_data_reduction X-AREA _computing_molecular_graphics 'DIAMOND (Brandenburg, 1996)' _computing_publication_material 'Please provide missing details' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.987 _diffrn_measured_fraction_theta_max 0.987 _diffrn_measurement_device_type 'Stoe IPDS-I' _diffrn_measurement_method '2deg \f' _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 0.0947 _diffrn_reflns_av_sigmaI/netI 0.0549 _diffrn_reflns_limit_h_max 15 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 11 _diffrn_reflns_limit_l_min -11 _diffrn_reflns_number 7674 _diffrn_reflns_theta_full 28.03 _diffrn_reflns_theta_max 28.03 _diffrn_reflns_theta_min 3.41 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 0 _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 8.640 _exptl_absorpt_correction_T_max 0.5090 _exptl_absorpt_correction_T_min 0.0582 _exptl_absorpt_correction_type numerical _exptl_absorpt_process_details '[X-RED (Stoe & Cie, 2002) and X-SHAPE (Stoe & Cie, 1999)]' _exptl_crystal_colour 'pale yellow' _exptl_crystal_density_diffrn 2.723 _exptl_crystal_density_method 'not measured' _exptl_crystal_description prismatic _exptl_crystal_F_000 618 _exptl_crystal_size_max 0.5 _exptl_crystal_size_mid 0.5 _exptl_crystal_size_min 0.2 _refine_diff_density_max 1.216 _refine_diff_density_min -2.561 _refine_ls_extinction_coef 0.084(7) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL97 (Sheldrick, 1997)' _refine_ls_goodness_of_fit_ref 1.021 _refine_ls_hydrogen_treatment undef _refine_ls_matrix_type full _refine_ls_number_parameters 41 _refine_ls_number_reflns 1123 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.021 _refine_ls_R_factor_all 0.0652 _refine_ls_R_factor_gt 0.0476 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.1174P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1312 _refine_ls_wR_factor_ref 0.1433 _reflns_number_gt 843 _reflns_number_total 1123 _reflns_threshold_expression I>2\s(I) _cod_data_source_file mg6032.cif _cod_data_source_block I _cod_depositor_comments ; The following automatic conversions were performed: '_chemical_melting_point' value 'not measured' was changed to '?' - the value is undefined or not given. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana The following automatic conversions were performed: '_chemical_melting_point' value 'not measured' was changed to '?' - the value is undefined or not given. Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_sg_symbol_H-M 'P m m n' _cod_database_code 2205764 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y+1/2, z' 'x+1/2, -y, -z' '-x, y+1/2, -z' '-x, -y, -z' 'x-1/2, y-1/2, -z' '-x-1/2, y, z' 'x, -y-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_type_symbol Nd 0.2500 0.7500 0.66846(8) 0.0485(3) Uani d S 1 Nd I1 0.49778(5) 0.2500 0.82838(9) 0.0692(3) Uani d S 1 I I2 0.7500 0.7500 0.70705(16) 0.0690(4) Uani d S 1 I O1 0.3791(4) 0.5273(8) 0.5654(7) 0.0708(15) Uani d . 1 O O2 0.2500 0.7500 0.3877(13) 0.069(3) Uani d S 1 O O3 0.2500 0.9567(12) 0.8798(11) 0.081(2) Uani d S 1 O O4 0.4418(6) 0.7500 0.7948(10) 0.076(2) Uani d S 1 O 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 Nd 0.0369(4) 0.0686(5) 0.0400(4) 0.000 0.000 0.000 I1 0.0688(5) 0.0909(7) 0.0481(5) 0.000 -0.0025(3) 0.000 I2 0.0583(5) 0.0855(8) 0.0632(7) 0.000 0.000 0.000 O1 0.058(2) 0.093(4) 0.061(3) 0.016(2) -0.002(2) -0.005(3) O2 0.064(5) 0.095(8) 0.049(6) 0.000 0.000 0.000 O3 0.063(3) 0.110(7) 0.071(5) 0.000 0.000 -0.026(5) O4 0.058(3) 0.117(7) 0.052(4) 0.000 -0.010(3) 0.000 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Nd Nd -0.1943 3.0179 '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' 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 O4 Nd O4 . 2_565 126.3(4) O4 Nd O1 . 7_655 134.53(14) O4 Nd O1 2_565 7_655 68.39(18) O4 Nd O1 . . 68.39(18) O4 Nd O1 2_565 . 134.53(14) O1 Nd O1 7_655 . 73.7(3) O4 Nd O1 . 8_575 68.39(18) O4 Nd O1 2_565 8_575 134.53(14) O1 Nd O1 7_655 8_575 136.8(3) O1 Nd O1 . 8_575 90.6(3) O4 Nd O1 . 2_565 134.53(14) O4 Nd O1 2_565 2_565 68.39(18) O1 Nd O1 7_655 2_565 90.6(3) O1 Nd O1 . 2_565 136.8(3) O1 Nd O1 8_575 2_565 73.7(3) O4 Nd O3 . . 70.10(16) O4 Nd O3 2_565 . 70.10(16) O1 Nd O3 7_655 . 138.15(17) O1 Nd O3 . . 138.15(17) O1 Nd O3 8_575 . 79.0(2) O1 Nd O3 2_565 . 79.0(2) O4 Nd O3 . 2_565 70.10(16) O4 Nd O3 2_565 2_565 70.10(16) O1 Nd O3 7_655 2_565 79.0(2) O1 Nd O3 . 2_565 79.0(2) O1 Nd O3 8_575 2_565 138.15(17) O1 Nd O3 2_565 2_565 138.15(17) O3 Nd O3 . 2_565 82.3(5) O4 Nd O2 . . 116.9(2) O4 Nd O2 2_565 . 116.9(2) O1 Nd O2 7_655 . 68.38(14) O1 Nd O2 . . 68.38(14) O1 Nd O2 8_575 . 68.38(14) O1 Nd O2 2_565 . 68.38(14) O3 Nd O2 . . 138.9(2) O3 Nd O2 2_565 . 138.9(2) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance Nd O4 . 2.507(7) Nd O4 2_565 2.507(7) Nd O1 7_655 2.511(5) Nd O1 . 2.511(5) Nd O1 8_575 2.511(5) Nd O1 2_565 2.511(5) Nd O3 . 2.517(9) Nd O3 2_565 2.517(9) Nd O2 . 2.519(12)