#------------------------------------------------------------------------------ #$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $ #$Revision: 176435 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/50/79/1507947.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_1507947 loop_ _publ_author_name 'Ohkoshi, Shin-Ichi' 'Imoto, Kenta' 'Tsunobuchi, Yoshihide' 'Takano, Shinjiro' 'Tokoro, Hiroko' _publ_section_title ; Light-induced spin-crossover magnet. ; _journal_issue 7 _journal_name_full 'Nature chemistry' _journal_page_first 564 _journal_page_last 569 _journal_paper_doi 10.1038/nchem.1067 _journal_volume 3 _journal_year 2011 _chemical_formula_moiety 'C56 Fe2 N24 Nb O10 ' _chemical_formula_sum 'C56 Fe2 N24 Nb O10' _chemical_formula_weight 1373.37 _space_group_IT_number 88 _symmetry_cell_setting tetragonal _symmetry_Int_Tables_number 88 _symmetry_space_group_name_Hall '-I 4ad' _symmetry_space_group_name_H-M 'I 41/a :2' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 20.2001(4) _cell_length_b 20.2001(4) _cell_length_c 14.9565(5) _cell_volume 6102.9(3) _computing_cell_refinement RIETAN-FP _computing_data_collection RIETAN-FP _diffrn_ambient_environment air _diffrn_ambient_temperature 293 _diffrn_detector 'scintillation counter' _diffrn_measurement_device_type 'Rigaku RINT2100' _diffrn_radiation_type 'Cu K\a~1~' _diffrn_radiation_wavelength 1.54059 _diffrn_source 'Sealed tube' _diffrn_source_target Cu _exptl_crystal_density_diffrn 1.495 _pd_calc_method 'Rietveld Refinement' _pd_char_colour green _pd_meas_2theta_range_inc 0.020 _pd_meas_2theta_range_max 70.000 _pd_meas_2theta_range_min 10.000 _pd_meas_number_of_points 2476 _pd_meas_scan_method step _pd_phase_name FeNb4oxm _pd_proc_ls_prof_R_factor 0.015 _pd_proc_ls_prof_wR_expected 0.009 _pd_proc_ls_prof_wR_factor 0.020 _refine_ls_goodness_of_fit_all 2.23 _refine_ls_hydrogen_treatment undef _refine_ls_number_parameters 94 _refine_ls_R_I_factor 0.025 _refine_ls_shift/su_max 4.53E-04 _cod_data_source_file nchem.1067-s3.cif _cod_data_source_block RIETAN_phase_1 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Tetragonal' changed to 'tetragonal' 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_values 1891 2012-01-12 08:04:46Z andrius ; _cod_original_sg_symbol_H-M 'I 41/a' _cod_original_formula_sum 'C56 Fe2 N24 Nb O10 ' _cod_database_code 1507947 loop_ _symmetry_equiv_pos_site_id _symmetry_equiv_pos_as_xyz 1 x,y,z 2 -x+1/2,-y,z+1/2 3 -y+3/4,x+1/4,z+1/4 4 y+3/4,-x+3/4,z+3/4 5 -x,-y,-z 6 x+1/2,y,-z+1/2 7 y+1/4,-x+3/4,-z+3/4 8 -y+1/4,x+1/4,-z+1/4 9 x+1/2,y+1/2,z+1/2 10 -x,-y+1/2,z 11 -y+1/4,x+3/4,z+3/4 12 y+1/4,-x+1/4,z+1/4 13 -x+1/2,-y+1/2,-z+1/2 14 x,y+1/2,-z 15 y+3/4,-x+1/4,-z+1/4 16 -y+3/4,x+3/4,-z+3/4 loop_ _atom_site_label _atom_site_type_symbol _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_occupancy _atom_site_symmetry_multiplicity Fe(1) Fe 0.0 0.0 0.5 0.0127 Uiso 1.0 2 Nb(1) Nb 0.0 0.25 0.625 0.0127 Uiso 1.0 4 C(1) C -0.00686 0.14493 0.57954 0.0633 Uiso 1.0 1 C(2) C 0.06338 0.25587 0.50037 0.0633 Uiso 1.0 1 C(3) C -0.02277 -0.00238 0.28488 0.0633 Uiso 1.0 1 C(4) C -0.02219 0.10138 0.35536 0.0633 Uiso 1.0 1 C(5) C -0.03101 0.02601 0.20025 0.0633 Uiso 1.0 1 C(6) C -0.03354 0.13594 0.27294 0.0633 Uiso 1.0 1 C(7) C -0.03675 0.09721 0.19131 0.0633 Uiso 1.0 1 C(8) C -0.0471 0.12947 0.1013 0.0633 Uiso 1.0 1 C(9) C 0.14869 -0.04514 0.49869 0.0633 Uiso 1.0 1 C(10) C 0.14118 0.07214 0.49492 0.0633 Uiso 1.0 1 C(11) C 0.21995 -0.0465 0.5001 0.0633 Uiso 1.0 1 C(12) C 0.21334 0.0744 0.49791 0.0633 Uiso 1.0 1 C(13) C 0.2536 0.0167 0.5017 0.0633 Uiso 1.0 1 C(14) C 0.32512 0.02057 0.503 0.0633 Uiso 1.0 1 N(1) N -0.00251 0.09134 0.55708 0.0633 Uiso 1.0 1 N(2) N -0.01709 0.03305 0.35758 0.0633 Uiso 1.0 1 N(3) N 0.11248 0.01298 0.49701 0.0633 Uiso 1.0 1 N(4) N 0.09885 0.2513 0.4376 0.0633 Uiso 1.0 1 N(5) N -0.06811 0.09858 0.0344 0.0633 Uiso 1.0 1 N(6) N 0.35807 -0.03421 0.49141 0.0633 Uiso 1.0 1 O(1) O 0.0 0.25 0.0 0.0633 Uiso 1.0 2 O(2) O -0.07669 0.14067 -0.04067 0.0633 Uiso 1.0 1 O(3) O 0.42704 -0.02439 0.49863 0.0633 Uiso 1.0 1 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Fe Fe -1.133 3.197 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8) ; Nb Nb -0.112 2.483 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8) ; C C 0.018 0.009 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8) ; N N 0.031 0.018 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8) ; O O 0.049 0.032 ; International Tables for Crystallography (1992, Vol. C, Tables 4.2.6.8) ; loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_publ_flag _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 C(1) Nb(1) C(1) 95.32(13) no . 8_556 C(1) Nb(1) C(1) 144.54(12) no . 10_555 C(1) Nb(1) C(1) 95.32(13) no . 15_456 C(1) Nb(1) C(2) 73.53(13) no . . C(1) Nb(1) C(2) 70.40(13) no . 15_456 C(1) Nb(1) C(2) 80.46(13) no . 10_555 C(1) Nb(1) C(2) 141.70(13) no . 8_556 C(1) Nb(1) C(1) 95.32(13) no 8_556 . C(1) Nb(1) C(1) 144.54(12) no 8_556 15_456 C(1) Nb(1) C(2) 141.70(13) no 8_556 15_456 C(1) Nb(1) C(2) 73.53(13) no 8_556 . C(1) Nb(1) C(2) 70.40(13) no 8_556 15_456 C(1) Nb(1) C(2) 80.46(13) no 8_556 8_556 C(1) Nb(1) C(1) 95.32(13) no 10_555 15_456 C(1) Nb(1) C(2) 80.46(13) no 10_555 10_555 C(1) Nb(1) C(2) 141.70(13) no 10_555 15_456 C(1) Nb(1) C(2) 73.53(13) no 10_555 8_556 C(1) Nb(1) C(2) 70.40(13) no 10_555 . C(1) Nb(1) C(2) 70.40(13) no 15_456 8_556 C(1) Nb(1) C(2) 80.46(13) no 15_456 15_456 C(1) Nb(1) C(2) 141.70(13) no 15_456 . C(1) Nb(1) C(2) 73.53(13) no 15_456 10_555 C(2) Nb(1) C(2) 132.66(13) no . 8_556 C(2) Nb(1) C(2) 69.19(13) no . 10_555 C(2) Nb(1) C(2) 132.66(13) no . 15_456 C(2) Nb(1) C(2) 132.66(13) no 8_556 10_555 C(2) Nb(1) C(2) 69.19(13) no 8_556 15_456 C(2) Nb(1) C(2) 132.66(13) no 10_555 15_456 N(1) Fe(1) N(1) 180.0(2) no . . Fe(1) N(1) C(1) 171.8(3) no . . C(3) N(2) C(4) 121.3(3) no . . C(9) N(3) C(10) 122.2(4) no . . O(2) N(5) C(8) 112.0(4) no . . O(3) N(6) C(14) 112.0(4) no . . Nb(1) C(1) N(1) 172.0(3) no . . Nb(1) C(2) N(4) 172.0(3) no . . N(2) C(3) C(5) 122.6(4) no . . N(2) C(4) C(6) 121.2(4) no . . C(3) C(5) C(7) 120.0(4) no . . C(4) C(6) C(7) 117.9(4) no . . C(5) C(7) C(6) 117.0(4) no . . C(5) C(7) C(8) 122.7(4) no . . C(6) C(7) C(8) 120.0(4) no . . N(5) C(8) C(7) 122.9(4) no . . N(3) C(9) C(11) 123.0(4) no . . N(3) C(10) C(12) 117.6(4) no . . C(9) C(11) C(13) 116.9(4) no . . C(10) C(12) C(13) 123.1(4) no . . C(11) C(13) C(12) 117.0(4) no . . C(11) C(13) C(14) 121.1(5) no . . C(12) C(13) C(14) 121.8(4) no . . N(6) C(14) C(13) 117.5(5) no . . loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag _geom_bond_site_symmetry_2 Nb(1) C(1) 2.233 no . Nb(1) C(1) 2.233 no 10_555 Nb(1) C(1) 2.233 no 8_556 Nb(1) C(1) 2.233 no 15_456 Nb(1) C(2) 2.264 no . Nb(1) C(2) 2.264 no 10_555 Nb(1) C(2) 2.264 no 8_556 Nb(1) C(2) 2.264 no 15_456 Fe(1) N(1) 2.034 no . Fe(1) N(1) 2.034 no 5_556 Fe(1) N(3) 2.288 no . Fe(1) N(3) 2.288 no 5_556 Fe(1) N(2) 2.259 no . Fe(1) N(2) 2.259 no 5_556 O(2) N(5) 1.419 no . O(3) N(6) 1.411 no . N(1) C(1) 1.137 no . N(2) C(3) 1.307 no . N(2) C(4) 1.385 no . N(3) C(9) 1.383 no . N(3) C(10) 1.329 no . N(4) C(2) 1.185 no . N(5) C(8) 1.253 no . N(6) C(14) 1.303 no . C(3) C(5) 1.400 no . C(4) C(6) 1.435 no . C(5) C(7) 1.449 no . C(6) C(7) 1.452 no . C(7) C(8) 1.510 no . C(9) C(11) 1.440 no . C(10) C(12) 1.459 no . C(11) C(13) 1.447 no . C(12) C(13) 1.422 no . C(13) C(14) 1.447 no . loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_2 Fe(1) N(2) 2.259 . Fe(1) N(2) 2.259 5_556 Fe(1) N(3) 2.288 . Fe(1) N(3) 2.288 5_556 Fe(1) C(3) 3.251 . Fe(1) C(3) 3.251 5_556 Fe(1) C(4) 3.012 . Fe(1) C(4) 3.012 5_556 Fe(1) C(9) 3.139 . Fe(1) C(9) 3.139 5_556 Fe(1) C(10) 3.203 . Fe(1) C(10) 3.203 5_556 O(1) O(2) 2.765 . O(1) O(2) 2.765 10_555 O(1) N(4) 3.444 8_555 O(1) N(4) 3.444 5_455 O(1) N(5) 3.393 . O(1) N(5) 3.393 10_555 O(1) C(6) 2.426 8_555 O(1) C(6) 2.426 5_455 O(1) C(7) 3.294 8_555 O(1) C(7) 3.294 5_455 O(1) C(8) 3.294 . O(1) C(8) 3.294 10_555 O(2) O(3) 3.394 6_455 O(2) N(4) 2.712 15_455 O(2) C(4) 3.179 15_455 O(2) C(6) 2.995 15_455 O(3) O(2) 3.394 6_455 O(3) O(3) 3.108 5_656 O(3) N(5) 2.535 2_555 O(3) N(5) 3.264 6_555 O(3) C(5) 3.256 6_555 O(3) C(8) 3.488 6_555 N(1) N(2) 3.221 . N(1) N(2) 2.846 5_556 N(1) N(3) 3.154 . N(1) N(3) 3.167 5_556 N(1) C(3) 3.013 5_556 N(1) C(4) 3.050 . N(1) C(9) 3.207 5_556 N(1) C(10) 3.072 . N(2) Fe(1) 2.259 . N(2) N(1) 3.221 . N(2) N(1) 2.846 5_556 N(2) N(3) 3.051 5_556 N(2) N(3) 3.371 . N(3) Fe(1) 2.288 . N(3) N(1) 3.154 . N(3) N(1) 3.167 5_556 N(3) N(2) 3.051 5_556 N(3) N(2) 3.371 . N(4) O(1) 3.444 8_555 N(4) O(2) 2.712 8_555 N(4) C(4) 3.573 10_555 N(5) O(1) 3.393 . N(5) O(3) 2.535 6_455 C(3) Fe(1) 3.251 . C(3) N(1) 3.013 5_556 C(4) Fe(1) 3.012 . C(4) O(1) 3.420 8_555 C(4) O(2) 3.179 8_555 C(4) N(1) 3.050 . C(4) N(4) 3.573 10_555 C(4) C(9) 3.548 5_556 C(5) O(3) 3.256 6_455 C(6) O(1) 2.426 8_555 C(6) O(2) 2.995 8_555 C(6) N(6) 3.730 16_445 C(8) O(3) 3.488 6_455 C(9) Fe(1) 3.139 . C(9) N(1) 3.207 5_556 C(9) C(4) 3.548 5_556 C(10) Fe(1) 3.203 . C(10) N(1) 3.072 .