#------------------------------------------------------------------------------ #$Date: 2012-02-28 14:14:52 +0200 (Tue, 28 Feb 2012) $ #$Revision: 35911 $ #$URL: file:///home/coder/svn-repositories/cod/cif/8/10/29/8102988.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_8102988 loop_ _publ_author_name 'Joanna Katarzyna Bendyna' 'Peter H\"ohn' 'R\"udiger Kniep' _publ_section_title ; Crystal structure of octastrontium bistrinitridoferrate(III) dinitridoferrate(II), Sr8[FeN3]2[FeN2] ; _journal_issue 3 _journal_name_full 'Zeitschrift f\"ur Kristallographie - New Crystal Structures' _journal_page_first 181 _journal_volume 223 _journal_year 2008 _chemical_formula_sum 'Fe3 N8 Sr8' _chemical_name_systematic ; Octastrontium bis [trinitridoferrate(III)] [dinitridoferrate(II)] ; _space_group_IT_number 12 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _cell_angle_alpha 90.00000 _cell_angle_beta 106.2445(4) _cell_angle_gamma 90.00000 _cell_formula_units_Z 2 _cell_length_a 18.80580(14) _cell_length_b 5.31658(4) _cell_length_c 7.50699(6) _cell_measurement_temperature 295.15 _cell_volume 720.603(10) _computing_molecular_graphics 'Diamond (Brandenburg, 1999)' _computing_structure_refinement FULLPROF _diffrn_radiation_type X-ray _pd_char_colour black _pd_instr_location ' ?' _pd_meas_2theta_range_inc 0.005000 _pd_meas_2theta_range_max 100.50500 _pd_meas_2theta_range_min 3.03000 _pd_meas_number_of_points 19496 _pd_proc_2theta_range_inc 0.005000 _pd_proc_2theta_range_max 100.5607 _pd_proc_2theta_range_min 3.0857 _pd_proc_ls_pref_orient_corr ' ?' _pd_proc_ls_prof_R_factor 2.6471 _pd_proc_ls_prof_wR_expected 2.3526 _pd_proc_ls_prof_wR_factor 3.7218 _pd_proc_wavelength 1.789190 _pd_spec_mounting ' 'Kapton foil'' _pd_spec_mount_mode transmission _pd_spec_shape flat_sheet _pd_spec_size_axial 5 _pd_spec_size_equat 5 _pd_spec_size_thick .1 _refine_ls_number_parameters 38 _refine_ls_number_reflns 294 _refine_ls_number_restraints 0 _refine_ls_R_I_factor 5.4174 _[local]_cod_data_source_file 409949.cff _[local]_cod_data_source_block Sr8Fe3N8 _[local]_cod_cif_authors_sg_H-M 'C 2/M' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' 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 1555 2011-01-17 13:19:09Z saulius ; _cod_original_cell_volume 720.602(9) _cod_database_code 8102988 _pd_proc_ls_prof_cr_factor 12.7797 _pd_proc_ls_prof_cwr_factor 11.6673 _pd_proc_ls_prof_cwr_expected 7.3749 _pd_proc_ls_prof_chi2 2.5028 _pd_proc_ls_prof_echi2 2.5723 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y, -z' 'x+1/2, y+1/2, z' '-x+1/2, y+1/2, -z' '-x, -y, -z' 'x, -y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, -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_occupancy _atom_site_adp_type _atom_site_type_symbol Sr1 0.03060(7) 0.00000 0.2629(2) 0.00737(8) 1.00000 Uiso SR Sr2 0.33242(6) 0.00000 0.52998(16) 0.00444(8) 1.00000 Uiso SR Sr3 0.40531(7) 0.00000 0.03593(16) 0.00416(7) 1.00000 Uiso SR Sr4 0.80122(6) 0.00000 0.19268(17) 0.00439(7) 1.00000 Uiso SR FE1 0.18866(14) 0.00000 0.2083(3) 0.0441(10) 1.00000 Uiso FE FE2 0.50000 0.00000 0.50000 0.0519(13) 1.00000 Uiso Fe N1 0.1094(5) 0.00000 0.0153(12) 0.00695(4) 1.00000 Uiso N N2 0.1768(5) 0.00000 0.4321(12) 0.01175(4) 1.00000 Uiso N N3 0.2792(5) 0.00000 0.1768(12) 0.01928(4) 1.00000 Uiso N N4 0.5260(5) 0.00000 0.2861(13) 0.02043(4) 1.00000 Uiso N loop_ _atom_type_symbol _atom_type_scat_Cromer_Mann_a1 _atom_type_scat_Cromer_Mann_b1 _atom_type_scat_Cromer_Mann_a2 _atom_type_scat_Cromer_Mann_b2 _atom_type_scat_Cromer_Mann_a3 _atom_type_scat_Cromer_Mann_b3 _atom_type_scat_Cromer_Mann_a4 _atom_type_scat_Cromer_Mann_b4 _atom_type_scat_Cromer_Mann_c _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source sr 17.56630 1.55640 9.81840 14.09880 5.42200 0.16640 2.66940 132.37601 2.50640 -0.46500 1.82000 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 fe 11.76950 4.76110 7.35730 0.30720 3.52220 15.35350 2.30450 76.88050 1.03690 -1.17900 3.20400 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 n 12.21260 0.00570 3.13220 9.89330 2.01250 28.99750 1.16630 0.58260 -11.52900 0.02900 0.01800 International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5 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_2 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag ? ? ? ? ? ? ? ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_1 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag ? ? ? ? ? ? loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_1 _geom_contact_site_symmetry_2 _geom_contact_publ_flag ? ? ? ? ? ? loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_D _geom_hbond_site_symmetry_H _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA _geom_hbond_publ_flag ? ? ? ? ? ? ? ? ? ? ? loop_ _geom_torsion_atom_site_label_1 _geom_torsion_atom_site_label_2 _geom_torsion_atom_site_label_3 _geom_torsion_atom_site_label_4 _geom_torsion_site_symmetry_1 _geom_torsion_site_symmetry_2 _geom_torsion_site_symmetry_3 _geom_torsion_site_symmetry_4 _geom_torsion _geom_torsion_publ_flag ? ? ? ? ? ? ? ? ? ?