#------------------------------------------------------------------------------ #$Date: 2011-09-28 15:24:46 +0100 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/29/2002927.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_2002927 loop_ _publ_author_name 'Srivastava, R. C.' 'Klooster, W. T.' 'Koetzle, T. F.' _publ_section_title ; Neutron Structures of Ammonium Fluoroberyllate ; _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 17 _journal_page_last 23 _journal_volume 55 _journal_year 1999 _chemical_formula_iupac '(N H4)2 Be F4' _chemical_formula_sum 'Be F4 H8 N2' _chemical_formula_weight 121.093 _chemical_name_systematic ; ammonium tetrafluoroberyllate ; _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall 'P 2c -2n' _symmetry_space_group_name_H-M 'P n a 21' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 8 _cell_length_a 14.997(5) _cell_length_b 5.860(3) _cell_length_c 10.402(4) _cell_measurement_reflns_used 32 _cell_measurement_temperature 20 _cell_measurement_theta_max 27 _cell_measurement_theta_min 20 _cell_volume 914.1(11) _diffrn_ambient_temperature 20 _diffrn_measurement_device 'beamline H6M, HFBR' _diffrn_measurement_method \q/2\q _diffrn_radiation_monochromator 'Be (002)' _diffrn_radiation_source reactor _diffrn_radiation_type neutron _diffrn_radiation_wavelength 1.0462 _diffrn_reflns_av_R_equivalents ? _diffrn_reflns_av_sigmaI/netI ? _diffrn_reflns_limit_h_max 23 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 5 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1516 _diffrn_reflns_reduction_process ? _diffrn_reflns_theta_max 55 _diffrn_reflns_theta_min 2 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 100 _diffrn_standards_interval_time ? _diffrn_standards_number 2 _exptl_absorpt_coefficient_mu 0.293 _exptl_absorpt_correction_T_max 0.431 _exptl_absorpt_correction_T_min 0.343 _exptl_absorpt_correction_type analytical _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.759 _exptl_crystal_density_meas ? _exptl_crystal_density_method ? _exptl_crystal_description box _exptl_crystal_F_000 ? _exptl_crystal_size_max 4.0 _exptl_crystal_size_mid 3.9 _exptl_crystal_size_min 3.9 _refine_diff_density_max '1 % of maximum' _refine_diff_density_min '1 % of maximum' _refine_ls_abs_structure_details ' ?' _refine_ls_abs_structure_Flack ? _refine_ls_extinction_coef 510E1(10) _refine_ls_extinction_method 'type I, isotropic' _refine_ls_goodness_of_fit_all 1.0436 _refine_ls_goodness_of_fit_obs 1.0436 _refine_ls_hydrogen_treatment ref _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 271 _refine_ls_number_reflns 1484 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0342 _refine_ls_R_factor_obs 0.0342 _refine_ls_shift/esd_max .01 _refine_ls_shift/esd_mean ? _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme w=1/[\s^2^(F)+0.0004F^2^] _refine_ls_wR_factor_all 0.0405 _refine_ls_wR_factor_obs 0.0405 _reflns_number_observed 1363 _reflns_number_total 1484 _reflns_observed_criterion I>3\s _cod_depositor_comments ; The following automatic conversions were performed: '_atom_site_thermal_displace_type' tag value 'Uij' was replaced with 'Uani' value 30 times. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana ; _cod_database_code 2002927 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,1/2+z 1/2-x,1/2+y,1/2+z 1/2+x,1/2-y,z 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 N11 0.0069(5) 0.0069(11) 0.0082(6) -0.0002(3) -0.0012(5) -0.0005(4) N12 0.0061(5) 0.0034(11) 0.0073(6) -0.0005(3) -0.0011(5) -0.0004(3) N21 0.0060(5) 0.0050(10) 0.0052(5) 0.0000(3) 0.0015(4) -0.0001(3) N22 0.0076(6) 0.0050(11) 0.0094(6) -0.0008(3) 0.0017(5) -0.0007(4) Be1 0.0070(6) 0.0012(12) 0.0070(7) 0.0005(3) 0.0002(5) 0.0003(3) Be2 0.0032(6) 0.0056(11) 0.0043(7) -0.0001(3) 0.0008(5) -0.0002(3) F11 0.0044(6) 0.0072(12) 0.0081(7) 0.0000(6) -0.0012(5) 0.0002(6) F12 0.0078(6) 0.0064(11) 0.0051(6) -0.0019(8) 0.0007(4) -0.0015(7) F13 0.0056(5) 0.0019(10) 0.0074(6) 0.0003(5) 0.0005(5) 0.0002(6) F14 0.0069(6) 0.0045(11) 0.0080(6) -0.0004(5) 0.0010(5) 0.0015(6) F21 0.0057(6) 0.0061(11) 0.0090(7) 0.0009(7) 0.0009(5) -0.0018(7) F22 0.0074(6) 0.0050(12) 0.0055(6) -0.0009(7) 0.0005(4) -0.0002(7) F23 0.0069(6) 0.0044(11) 0.0080(6) -0.0016(5) -0.0013(5) -0.0010(6) F24 0.0061(5) 0.0051(11) 0.0073(6) 0.0007(5) 0.0003(5) 0.0022(6) H111 0.017(2) 0.028(2) 0.034(2) -0.003(2) -0.0100(10) 0.003(2) H112 0.030(2) 0.033(2) 0.025(2) 0.003(2) 0.0130(10) -0.006(2) H113 0.032(2) 0.015(3) 0.027(2) -0.001(2) -0.0020(10) -0.004(2) H114 0.028(2) 0.028(3) 0.0200(10) -0.0010(10) -0.0040(10) 0.0090(10) H121 0.0130(10) 0.027(3) 0.029(2) -0.0050(10) 0.0050(10) -0.003(2) H122 0.025(2) 0.025(3) 0.024(2) -0.0010(10) -0.0140(10) 0.003(2) H123 0.031(2) 0.008(3) 0.031(2) -0.004(2) -0.0030(10) 0.008(2) H124 0.0250(10) 0.015(3) 0.0230(10) 0.0020(10) 0.0050(10) -0.0100(10) H211 0.047(3) 0.031(3) 0.0070(10) 0.001(2) 0.010(2) -0.0020(10) H212 0.0150(10) 0.024(3) 0.026(2) 0.0010(10) -0.0070(10) 0.003(2) H213 0.0170(10) 0.020(3) 0.0290(10) -0.0060(10) 0.0030(10) 0.0020(10) H214 0.033(2) 0.014(3) 0.030(2) 0.008(2) -0.0010(10) -0.0060(10) H221 0.026(2) 0.041(3) 0.020(2) -0.003(2) -0.002(2) 0.008(2) H222 0.0190(10) 0.029(2) 0.027(2) 0.005(2) 0.0100(10) -0.005(2) H223 0.0200(10) 0.021(3) 0.0250(10) -0.0100(10) 0.0000(10) -0.0030(10) H224 0.033(2) 0.010(3) 0.034(2) 0.007(2) 0.0030(10) 0.003(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_thermal_displace_type _atom_site_calc_flag _atom_site_calc_attached_atom _atom_site_type_symbol N11 0.21960(10) 0.2666(3) 0.0990 ? Uani ? ? N N12 0.47120(10) 0.2538(2) 0.39410(10) ? Uani ? ? N N21 0.35100(10) 0.2600(2) 0.7972(2) ? Uani ? ? N N22 0.60070(10) 0.2369(2) 0.6937(2) ? Uani ? ? N Be1 0.2517(2) 0.2578(2) 0.4152(2) ? Uani ? ? Be Be2 0.50290(10) 0.2574(2) 0.0774(2) ? Uani ? ? Be F11 0.1544(2) 0.2247(4) 0.3718(3) ? Uani ? ? F F12 0.25650(10) 0.2991(5) 0.5624(3) ? Uani ? ? F F13 0.30280(10) 0.0366(3) 0.3832(3) ? Uani ? ? F F14 0.29050(10) 0.4680(4) 0.3475(3) ? Uani ? ? F F21 0.4054(2) 0.2905(5) 0.1265(3) ? Uani ? ? F F22 0.5049(2) 0.2173(4) -0.0687(3) ? Uani ? ? F F23 0.55400(10) 0.4773(4) 0.1097(3) ? Uani ? ? F F24 0.54210(10) 0.0466(4) 0.1451(3) ? Uani ? ? F H111 0.2832(3) 0.2959(10) 0.1288(6) ? Uani ? ? H H112 0.1754(4) 0.2971(11) 0.1708(5) ? Uani ? ? H H113 0.2151(3) 0.0991(10) 0.0735(5) ? Uani ? ? H H114 0.2058(3) 0.3706(8) 0.0213(4) ? Uani ? ? H H121 0.5369(3) 0.2753(8) 0.3712(6) ? Uani ? ? H H122 0.4319(3) 0.2792(9) 0.3164(5) ? Uani ? ? H H123 0.4622(3) 0.0894(9) 0.4226(5) ? Uani ? ? H H124 0.4534(2) 0.3611(7) 0.4672(4) ? Uani ? ? H H211 0.3634(5) 0.2620(7) 0.7056(5) ? Uani ? ? H H212 0.4066(3) 0.2192(9) 0.8479(5) ? Uani ? ? H H213 0.2997(2) 0.1500(8) 0.8156(4) ? Uani ? ? H H214 0.3332(3) 0.4222(8) 0.8244(4) ? Uani ? ? H H221 0.6183(4) 0.2235(10) 0.7903(6) ? Uani ? ? H H222 0.6563(3) 0.1994(11) 0.6397(5) ? Uani ? ? H H223 0.5494(2) 0.1289(7) 0.6742(4) ? Uani ? ? H H224 0.5835(3) 0.4013(9) 0.6752(5) ? Uani ? ? H loop_ _atom_type_symbol _atom_type_description _atom_type_scat_source H -3.7406 International_Tables_Vol_C Be 7.79 International_Tables_Vol_C N 9.36 International_Tables_Vol_C F 5.654 International_Tables_Vol_C loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 0 -4 0 0 -2 6