#------------------------------------------------------------------------------ #$Date: 2012-02-24 17:13:23 +0000 (Fri, 24 Feb 2012) $ #$Revision: 34330 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/03/4000387.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_4000387 _journal_name_full 'Chemistry of Materials' _journal_year 2004 _chemical_formula_sum 'Be2 F7 H4 Li2 N' _chemical_formula_weight 182.94 _chemical_name_common 'Ammonium Lithium Pyrofluoroberyllate' _symmetry_cell_setting orthorhombic _symmetry_space_group_name_H-M Pnma _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90 _cell_angle_beta 90 _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 10.024(2) _cell_length_b 12.288(3) _cell_length_c 4.9371(7) _cell_measurement_reflns_used 674 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 27.485 _cell_measurement_theta_min 2.91 _cell_volume 608.1(2) _computing_data_collection 'HKL Scalepack (Otwinowski & Minor 1997)' _computing_data_reduction 'HKL Denzo and Scalepack (Otwinowski & Minor 1997)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.923 _diffrn_measured_fraction_theta_max 0.923 _diffrn_measurement_device '95mm CCD camera on \k-goniostat' _diffrn_measurement_device_type KappaCCD _diffrn_measurement_method CCD _diffrn_orient_matrix_type 'by Nonius Collect from scalepack cell' _diffrn_orient_matrix_UB_11 0.0022541 _diffrn_orient_matrix_UB_12 -0.0592046 _diffrn_orient_matrix_UB_13 0.0654915 _diffrn_orient_matrix_UB_21 0.0745119 _diffrn_orient_matrix_UB_22 -0.0744147 _diffrn_orient_matrix_UB_23 -0.0451804 _diffrn_orient_matrix_UB_31 0.1883311 _diffrn_orient_matrix_UB_32 0.0301503 _diffrn_orient_matrix_UB_33 0.0170914 _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0914 _diffrn_reflns_av_unetI/netI 0.1219 _diffrn_reflns_limit_h_max 12 _diffrn_reflns_limit_h_min -11 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -15 _diffrn_reflns_limit_l_max 5 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_number 2093 _diffrn_reflns_theta_full 27.6 _diffrn_reflns_theta_max 27.6 _diffrn_reflns_theta_min 3.32 _exptl_absorpt_coefficient_mu 0.26 _exptl_absorpt_correction_T_max 1.00319 _exptl_absorpt_correction_T_min 0.94374 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SORTAV(Blessing, 1997)' _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.998 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Plate _exptl_crystal_F_000 352 _exptl_crystal_size_max 0.14 _exptl_crystal_size_mid 0.14 _exptl_crystal_size_min 0.05 _refine_diff_density_max 0.336 _refine_diff_density_min -0.367 _refine_diff_density_rms 0.081 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.873 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 65 _refine_ls_number_reflns 688 _refine_ls_number_restraints 6 _refine_ls_restrained_S_all 0.872 _refine_ls_R_factor_all 0.1493 _refine_ls_R_factor_gt 0.0463 _refine_ls_shift/su_max 0 _refine_ls_shift/su_mean 0 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0371P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0819 _refine_ls_wR_factor_ref 0.1076 _reflns_number_gt 319 _reflns_number_total 688 _reflns_threshold_expression >2sigma(I) _[local]_cod_chemical_formula_sum_orig 'H4 Be2 F7 Li2 N' _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 'Multi-Scan' changed to 'multi-scan' 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 ; _cod_database_code 4000387 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, -y, z+1/2' 'x+1/2, -y+1/2, -z+1/2' '-x, y+1/2, -z' '-x, -y, -z' 'x-1/2, y, -z-1/2' '-x-1/2, y-1/2, z-1/2' 'x, -y-1/2, z' 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_adp_type _atom_site_occupancy _atom_site_symmetry_multiplicity _atom_site_calc_flag _atom_site_refinement_flags _atom_site_disorder_assembly _atom_site_disorder_group Be1 Be -0.0980(4) 0.1328(4) 0.7136(10) 0.0273(10) Uani 1 1 d . . . Li1 Li 0.1519(6) 0.0000(4) 0.7952(11) 0.0303(13) Uani 1 1 d . . . F1 F 0.04465(19) 0.11885(17) 0.8102(5) 0.0468(7) Uani 1 1 d . . . F2 F -0.18974(19) 0.05035(16) 0.8588(4) 0.0351(6) Uani 1 1 d . . . F3 F -0.1089(2) 0.12028(16) 0.4086(4) 0.0453(6) Uani 1 1 d . . . F4 F -0.1468(3) 0.25 0.7955(5) 0.0317(7) Uani 1 2 d S . . N1 N 0.1377(5) 0.25 1.2695(10) 0.0379(11) Uani 1 2 d SD . . H1 H 0.139(5) 0.25 1.088(4) 0.057 Uiso 1 2 d SD . . H2 H 0.099(3) 0.187(2) 1.310(7) 0.057 Uiso 1 1 d D . . H3 H 0.222(2) 0.25 1.314(10) 0.057 Uiso 1 2 d SD . . loop_ _atom_site_aniso_label _atom_site_aniso_U_11 _atom_site_aniso_U_22 _atom_site_aniso_U_33 _atom_site_aniso_U_23 _atom_site_aniso_U_13 _atom_site_aniso_U_12 Be1 0.030(2) 0.025(3) 0.027(3) -0.004(2) -0.006(2) -0.001(2) Li1 0.033(3) 0.030(3) 0.028(3) -0.002(2) 0.001(3) 0.006(3) F1 0.0317(12) 0.0336(13) 0.0751(19) -0.0082(12) -0.0083(11) 0.0047(10) F2 0.0381(12) 0.0359(12) 0.0313(12) 0.0110(9) -0.0056(9) -0.0123(10) F3 0.0763(16) 0.0339(12) 0.0257(11) -0.0039(10) 0.0048(11) -0.0156(13) F4 0.0320(15) 0.0275(15) 0.0357(18) 0 0.0036(14) 0 N1 0.040(3) 0.039(3) 0.034(3) 0 0.000(3) 0 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Be Be 0.0005 0.0002 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' H H 0 0 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'