#------------------------------------------------------------------------------ #$Date: 2015-01-07 18:25:02 +0200 (Wed, 07 Jan 2015) $ #$Revision: 129439 $ #$URL: file:///home/coder/svn-repositories/cod/cif/1/10/09/1100911.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_1100911 loop_ _publ_author_name 'Schultz, Arthur J.' 'Figgis, Brian N.' 'Sobolev, Alexandre N.' _publ_section_title ; Na~2~Fe(CN)~5~NO.2D~2~O at 11 and 293 K by X-ray and at 15 K by neutron diffraction ; _journal_name_full 'Acta Crystallographica, Section C' _journal_page_first 1289 _journal_page_last 1291 _journal_volume 56 _journal_year 2000 _chemical_formula_moiety 'Na2 Fe (C N)5 N O , 2D2 O' _chemical_formula_sum 'C5 D4 Fe N6 Na2 O3' _chemical_formula_weight 301.97 _chemical_melting_point ? _chemical_name_common 'Sodium nitroprusside, deuterated' _chemical_name_systematic ; disodium pentacyanonitrosylferrate(III) bis(dideuterium oxide) ; _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2 2n' _symmetry_space_group_name_H-M Pnnm _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 6.207(3) _cell_length_b 11.915(5) _cell_length_c 15.583(6) _cell_measurement_reflns_used 14 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 20.09 _cell_measurement_theta_min 18.62 _cell_volume 1152.5(9) _diffrn_ambient_temperature 293(2) _diffrn_detector_area_resol_mean ? _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Huber 512 goniometer' _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator none _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength .71073 _diffrn_reflns_av_R_equivalents .022 _diffrn_reflns_av_sigmaI/netI .012 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 14 _diffrn_reflns_limit_k_min -14 _diffrn_reflns_limit_l_max 18 _diffrn_reflns_limit_l_min -18 _diffrn_reflns_number 7566 _diffrn_reflns_theta_full 25.05 _diffrn_reflns_theta_max 25.05 _diffrn_reflns_theta_min 2.15 _diffrn_standards_decay_% 1 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time ? _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.387 _exptl_absorpt_correction_T_max .608 _exptl_absorpt_correction_T_min .539 _exptl_absorpt_correction_type gaussian _exptl_absorpt_process_details '(XTAL3.4; Hall et al., 1995)' _exptl_crystal_colour 'dark red-brown' _exptl_crystal_density_diffrn 1.740 _exptl_crystal_density_meas ? _exptl_crystal_density_method . _exptl_crystal_description prism _exptl_crystal_F_000 592 _exptl_crystal_size_max .62 _exptl_crystal_size_mid .47 _exptl_crystal_size_min .41 _refine_diff_density_max .23 _refine_diff_density_min -.28 _refine_ls_extinction_coef .134(4) _refine_ls_extinction_method 'SHELXL97 (Sheldrick, 1997)' _refine_ls_goodness_of_fit_ref 1.227 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 95 _refine_ls_number_reflns 1067 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.227 _refine_ls_R_factor_all .020 _refine_ls_R_factor_gt .019 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean .000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0240P)^2^+0.3324P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref .051 _reflns_number_gt 1048 _reflns_number_total 1067 _reflns_threshold_expression I>2\s(I) _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic' 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 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 ; _cod_database_code 1100911 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-x, -y, -z' 'x, y, -z' 'x-1/2, -y-1/2, z-1/2' '-x-1/2, y-1/2, z-1/2' 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_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Fe1 0.49960(3) .279527(19) 0.5 .01590(14) Uani d S 1 . . Fe Na1 0.5 0 0.24487(5) .0282(2) Uani d S 1 . . Na Na2 0 0 0.37797(6) .0338(2) Uani d S 1 . . Na O1 0.8776(3) .40583(13) 0.5 .0491(4) Uani d S 1 . . O O2 0.1742(2) .12298(11) 0.26842(8) .0447(3) Uani d . 1 . . O N1 0.7207(2) .35789(12) 0.5 .0227(3) Uani d S 1 . . N N2 0.1065(3) .12264(15) 0.5 .0378(4) Uani d S 1 . . N N3 0.6671(2) .12081(10) 0.35881(8) .0364(3) Uani d . 1 . . N N4 0.2496(2) .40418(11) 0.35727(8) .0399(3) Uani d . 1 . . N C1 0.2527(3) .18139(15) 0.5 .0232(4) Uani d S 1 . . C C2 0.60727(19) .17954(10) 0.41187(8) .0229(3) Uani d . 1 . . C C3 0.34422(19) .36084(10) 0.41117(8) .0236(3) Uani d . 1 . . C D1 0.192(5) .187(2) 0.2853(18) .097(10) Uiso d . 1 . . D D2 0.082(5) .128(2) 0.2365(19) .096(10) Uiso d . 1 . . D 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 Fe1 .01572(19) .01722(19) .01476(19) -.00100(8) 0 0 Na1 .0291(4) .0324(4) .0231(4) -.0062(3) 0 0 Na2 .0316(5) .0378(5) .0320(5) .0021(3) 0 0 O1 .0308(8) .0434(9) .0733(12) -.0172(7) 0 0 O2 .0443(7) .0456(7) .0443(7) .0040(5) -.0078(5) .0039(5) N1 .0207(8) .0215(7) .0258(7) -.0014(6) 0 0 N2 .0337(10) .0381(10) .0417(10) -.0142(8) 0 0 N3 .0358(7) .0414(7) .0320(6) .0051(5) -.0002(5) -.0130(5) N4 .0395(7) .0510(8) .0292(6) .0100(6) -.0033(6) .0105(6) C1 .0251(9) .0249(9) .0196(8) -.0012(8) 0 0 C2 .0212(6) .0256(6) .0218(6) .0003(5) -.0018(5) -.0011(5) C3 .0231(6) .0274(6) .0205(6) .0013(5) .0024(5) .0009(5) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C .0033 .0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' D H .0000 .0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N .0061 .0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O .0106 .0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Na Na .0362 .0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Fe Fe .3463 .8444 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' _journal_paper_doi 10.1107/S0108270100008763