#------------------------------------------------------------------------------ #$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/29/2002925.cif $ #------------------------------------------------------------------------------ # # This file is available in the Crystallography Open Database (COD), # http://www.crystallography.net/. The original data for this entry # were provided by IUCr Journals, http://journals.iucr.org/. # # The file may be used within the scientific community so long as # proper attribution is given to the journal article from which the # data were obtained. # data_2002925 loop_ _publ_author_name 'Srivastava, R. C.' 'Klooster, W. T.' 'Koetzle, T. F.' _publ_section_title ; Neutron structures of ammonium tetrafluoroberyllate ; _journal_issue 1 _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 ; _space_group_IT_number 62 _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(3) _computing_cell_refinement local _computing_data_collection local _computing_data_reduction local _computing_structure_refinement 'UPALS (Lundgren, 1982)' _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_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_theta_max 55 _diffrn_reflns_theta_min 2 _diffrn_standards_decay_% 0 _diffrn_standards_interval_count 100 _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_description box _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_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_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 _[local]_cod_data_source_file bk0051.cif _[local]_cod_data_source_block I _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_original_cell_volume 460.0(5) _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 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 H1 N1 H2 115.4(6) no H1 N1 H3 107.4(3) no H2 N1 H3 107.3(4) no H4 N2 H5 112.8(6) no H4 N2 H6 108.9(4) no H5 N2 H6 110.7(4) no F1 Be F2 111.3(2) no F1 Be F3 108.20(10) no F2 Be F3 108.60(10) no loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag N1 H1 1.004(5) no N1 H2 .988(7) no N1 H3 .964(6) no N2 H4 1.000(5) no N2 H5 .993(6) no N2 H6 .985(6) no Be F1 1.535(3) no Be F2 1.524(3) no Be F3 1.526(2) no loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _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 N1 H1 F1 2_555 1.004(5) 1.804(6) 2.779(2) 162.7(6) yes N2 H5 F2 8_556 .993(6) 1.744(6) 2.731(3) 171.9(6) yes N2 H6 F3 4_555 .986(5) 1.933(6) 2.857(2) 155.0(5) yes _cod_database_fobs_code 2002925 _journal_paper_doi 10.1107/S010876819800737X