#------------------------------------------------------------------------------ #$Date: 2016-03-20 23:21:50 +0000 (Sun, 20 Mar 2016) $ #$Revision: 178377 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/03/4000384.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_4000384 _journal_name_full 'Chemistry of Materials' _journal_paper_doi 10.1021/cm035316v _journal_year 2004 _chemical_formula_sum 'C H6 Be2 F7 Li2 N' _chemical_formula_weight 196.97 _chemical_name_common 'Methylammonium Lithium Pyrofluoroberyllate' _space_group_IT_number 63 _symmetry_cell_setting orthorhombic _symmetry_space_group_name_Hall '-C 2c 2' _symmetry_space_group_name_H-M 'C m c m' _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 6.9760(2) _cell_length_b 8.1020(3) _cell_length_c 12.7442(5) _cell_measurement_reflns_used 490 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 27.485 _cell_measurement_theta_min 2.91 _cell_volume 720.30(4) _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 0.996 _diffrn_measured_fraction_theta_max 0.996 _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 0.0963719 _diffrn_orient_matrix_UB_12 -0.0077182 _diffrn_orient_matrix_UB_13 0.0578806 _diffrn_orient_matrix_UB_21 0.0055506 _diffrn_orient_matrix_UB_22 0.1231835 _diffrn_orient_matrix_UB_23 0.0038697 _diffrn_orient_matrix_UB_31 -0.1059739 _diffrn_orient_matrix_UB_32 -0.0005669 _diffrn_orient_matrix_UB_33 0.0528389 _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0316 _diffrn_reflns_av_unetI/netI 0.0249 _diffrn_reflns_limit_h_max 8 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -9 _diffrn_reflns_limit_l_max 16 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 4299 _diffrn_reflns_theta_full 27.49 _diffrn_reflns_theta_max 27.49 _diffrn_reflns_theta_min 3.85 _exptl_absorpt_coefficient_mu 0.226 _exptl_absorpt_correction_T_max 0.98916 _exptl_absorpt_correction_T_min 0.96365 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SORTAV(Blessing, 1997)' _exptl_crystal_colour Colourless _exptl_crystal_density_diffrn 1.816 _exptl_crystal_density_method 'not measured' _exptl_crystal_description Rod _exptl_crystal_F_000 384 _exptl_crystal_size_max 0.1 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.02 _refine_diff_density_max 0.231 _refine_diff_density_min -0.326 _refine_diff_density_rms 0.045 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.078 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 41 _refine_ls_number_reflns 465 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.078 _refine_ls_R_factor_all 0.0267 _refine_ls_R_factor_gt 0.024 _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^)+(0.0240P)^2^+0.5461P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.061 _refine_ls_wR_factor_ref 0.0623 _reflns_number_gt 431 _reflns_number_total 465 _reflns_threshold_expression >2sigma(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 '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_original_sg_symbol_H-M Cmcm _cod_database_code 4000384 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-x, y, -z+1/2' 'x, -y, -z' 'x+1/2, y+1/2, z' '-x+1/2, -y+1/2, z+1/2' '-x+1/2, y+1/2, -z+1/2' 'x+1/2, -y+1/2, -z' '-x, -y, -z' 'x, y, -z-1/2' 'x, -y, z-1/2' '-x, y, z' '-x+1/2, -y+1/2, -z' 'x+1/2, y+1/2, -z-1/2' 'x+1/2, -y+1/2, z-1/2' '-x+1/2, 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 F2 F 0 0.11965(9) 0.42864(7) 0.0141(2) Uani 1 2 d S . . F3 F 0.31776(9) 0.11404(7) 0.60257(5) 0.0181(2) Uani 1 1 d . . . F1 F 0 0.24748(14) 0.25 0.0147(3) Uani 1 4 d S . . Li1 Li 0.1957(3) 0 0.5 0.0151(5) Uani 1 2 d S . . Be1 Be 0 0.2895(2) 0.37160(13) 0.0110(3) Uani 1 2 d S . . N1 N 0 0.12769(19) 0.75 0.0149(4) Uani 1 4 d S . . H1A H 0.1121 0.0911 0.7261 0.022 Uiso 0.25 1 calc PR . . H1B H -0.0939 0.0911 0.7088 0.022 Uiso 0.25 1 calc PR . . H1C H -0.0182 0.0911 0.8151 0.022 Uiso 0.25 1 calc PR . . C1 C 0 0.3069(3) 0.75 0.0568(11) Uani 1 4 d S . . H1D H 0.0569 0.3464 0.8138 0.085 Uiso 0.25 1 calc PR . . H1E H -0.1294 0.3464 0.745 0.085 Uiso 0.25 1 calc PR . . H1F H 0.0726 0.3464 0.6911 0.085 Uiso 0.25 1 calc PR . . 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 F2 0.0138(4) 0.0137(4) 0.0149(4) 0.0054(3) 0 0 F3 0.0178(3) 0.0199(3) 0.0165(3) -0.0015(2) -0.0027(2) -0.0073(2) F1 0.0183(6) 0.0167(6) 0.0089(5) 0 0 0 Li1 0.0128(10) 0.0187(11) 0.0138(10) -0.0018(9) 0 0 Be1 0.0116(8) 0.0118(8) 0.0096(8) -0.0004(6) 0 0 N1 0.0136(8) 0.0146(8) 0.0165(8) 0 0 0 C1 0.0189(12) 0.0121(11) 0.139(4) 0 0 0 loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source C C 0.0033 0.0016 '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' Li Li -0.0003 0.0001 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' Be Be 0.0005 0.0002 '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' F F 0.0171 0.0103 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'