#------------------------------------------------------------------------------ #$Date: 2011-09-17 21:27:16 +0100 (Sat, 17 Sep 2011) $ #$Revision: 26029 $ #$URL: svn://www.crystallography.net/cod/cif/2/2002925.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_2002925 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_analytical ? _chemical_formula_iupac '(N H4)2 Be F4' _chemical_formula_structural ? _chemical_formula_sum 'Be F4 H8 N2' _chemical_formula_weight 121.093 _chemical_melting_point ? _chemical_name_systematic ; ammonium tetrafluoroberyllate ; _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-P 2ac 2n' _symmetry_space_group_name_H-M 'P n m a' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 90.0 _cell_formula_units_Z 4 _cell_length_a 7.531(3) _cell_length_b 5.874(2) _cell_length_c 10.399(4) _cell_measurement_reflns_used 32 _cell_measurement_temperature 200 _cell_measurement_theta_max 27 _cell_measurement_theta_min 20 _cell_volume 460.0(5) _diffrn_ambient_temperature 200 _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 11 _diffrn_reflns_limit_h_min 0 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 1018 _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 0.291 _exptl_absorpt_correction_T_max 0.428 _exptl_absorpt_correction_T_min 0.356 _exptl_absorpt_correction_type analytical _exptl_crystal_colour colorless _exptl_crystal_density_diffrn 1.748 _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 '2 % of maximum' _refine_diff_density_min '2 % of maximum' _refine_ls_abs_structure_details ' ?' _refine_ls_abs_structure_Flack ? _refine_ls_extinction_coef 36E2(2) _refine_ls_extinction_method 'type I, isotropic' _refine_ls_goodness_of_fit_all 1.0428 _refine_ls_goodness_of_fit_obs 1.0428 _refine_ls_hydrogen_treatment ref _refine_ls_matrix_type full _refine_ls_number_constraints 0 _refine_ls_number_parameters 83 _refine_ls_number_reflns 996 _refine_ls_number_restraints 0 _refine_ls_R_factor_all 0.0679 _refine_ls_R_factor_obs 0.0679 _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 0.0733 _refine_ls_wR_factor_obs 0.0733 _reflns_number_observed 790 _reflns_number_total 996 _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 12 times. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana ; _cod_database_code 2002925 loop_ _symmetry_equiv_pos_as_xyz x,y,z 1/2+x,1/2-y,1/2-z -x,1/2+y,-z 1/2-x,-y,1/2+z -x,-y,-z 1/2-x,1/2+y,1/2+z x,1/2-y,z 1/2+x,y,1/2-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 N1 0.0158(4) 0.0186(4) 0.0231(5) 0.0000 0.0005(4) 0.0000 N2 0.0200(4) 0.0185(4) 0.0186(4) 0.0000 0.0014(4) 0.0000 Be 0.0134(4) 0.0144(5) 0.0149(5) 0.0000 0.0003(4) 0.0000 F1 0.0156(8) 0.0447(12) 0.0524(16) 0.0000 -0.0087(9) 0.0000 F2 0.0352(12) 0.0569(15) 0.0163(8) 0.0000 -0.0020(8) 0.0000 F3 0.0300(7) 0.0200(5) 0.0515(10) 0.0002(5) 0.0118(7) -0.0159(6) H1 0.030(2) 0.066(3) 0.063(3) 0.000 -0.014(2) 0.000 H2 0.054(3) 0.084(4) 0.063(4) 0.000 0.035(3) 0.000 H3 0.045(2) 0.074(3) 0.142(5) -0.015(2) 0.017(2) -0.072(3) H4 0.077(4) 0.084(4) 0.027(2) 0.000 0.015(2) 0.000 H5 0.040(2) 0.081(4) 0.065(3) 0.000 -0.021(2) 0.000 H6 0.106(4) 0.066(2) 0.057(2) -0.053(3) -0.004(2) 0.001(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 N1 0.1850(2) 0.2500 0.09900(10) ? Uani ? ? N N2 0.4610(2) 0.2500 0.80440(10) ? Uani ? ? N Be 0.2505(2) 0.2500 0.41840(10) ? Uani ? ? Be F1 0.0531(3) 0.2500 0.3817(3) ? Uani ? ? F F2 0.2747(3) 0.2500 0.5639(2) ? Uani ? ? F F3 0.3354(2) 0.0348(3) 0.3638(2) ? Uani ? ? F H1 0.3137(7) 0.2500 0.1244(6) ? Uani ? ? H H2 0.0996(9) 0.2500 0.1711(7) ? Uani ? ? H H3 0.1639(6) 0.1137(9) 0.0497(7) ? Uani ? ? H H4 0.4897(10) 0.2500 0.7106(5) ? Uani ? ? H H5 0.5686(7) 0.2500 0.8596(7) ? Uani ? ? H H6 0.3854(8) 0.1174(8) 0.8238(4) ? 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