#------------------------------------------------------------------------------ #$Date: 2013-12-29 13:49:26 +0200 (Sun, 29 Dec 2013) $ #$Revision: 91935 $ #$URL: file:///home/coder/svn-repositories/cod/cif/4/32/40/4324085.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_4324085 loop_ _publ_author_name 'Pallavi Ghalsasi' 'Prasanna S. Ghalsasi' _publ_section_title ; Single Crystal X-Ray Structure of BeF2: \a-Quartz ; _journal_name_full 'Inorganic Chemistry' _journal_page_first 86 _journal_page_last 89 _journal_volume 50 _journal_year 2011 _chemical_formula_moiety '2(F), Be' _chemical_formula_sum 'Be F2' _chemical_formula_weight 47.01 _chemical_name_systematic ; ? ; _space_group_IT_number 152 _symmetry_cell_setting trigonal _symmetry_space_group_name_Hall 'P 31 2"' _symmetry_space_group_name_H-M 'P 31 2 1' _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_formula_units_Z 3 _cell_length_a 4.7390(5) _cell_length_b 4.7390(5) _cell_length_c 5.1875(8) _cell_measurement_temperature 100(2) _cell_measurement_theta_max 28.07 _cell_measurement_theta_min 3.93 _cell_volume 100.89(2) _computing_cell_refinement 'Bruker SMART' _computing_data_collection 'Bruker SMART' _computing_data_reduction 'Bruker SAINT' _computing_molecular_graphics 'Bruker SHELXTL' _computing_publication_material 'Bruker SHELXTL' _computing_structure_refinement 'SHELXL-97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS-97 (Sheldrick, 1997)' _diffrn_ambient_temperature 100(2) _diffrn_measured_fraction_theta_full 0.888 _diffrn_measured_fraction_theta_max 0.888 _diffrn_measurement_device_type 'CCD area detector' _diffrn_measurement_method 'phi and omega scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0257 _diffrn_reflns_av_sigmaI/netI 0.0363 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 6 _diffrn_reflns_limit_k_min -6 _diffrn_reflns_limit_l_max 6 _diffrn_reflns_limit_l_min -6 _diffrn_reflns_number 752 _diffrn_reflns_theta_full 29.15 _diffrn_reflns_theta_max 29.15 _diffrn_reflns_theta_min 3.93 _exptl_absorpt_coefficient_mu 0.318 _exptl_absorpt_correction_T_max 0.93 _exptl_absorpt_correction_T_min 0.91 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Sheldrick, 1997)' _exptl_crystal_colour clear _exptl_crystal_density_diffrn 2.321 _exptl_crystal_density_method 'not measured' _exptl_crystal_description cubes _exptl_crystal_F_000 66 _exptl_crystal_size_max 0.40 _exptl_crystal_size_mid 0.26 _exptl_crystal_size_min 0.20 _refine_diff_density_max 0.107 _refine_diff_density_min -0.131 _refine_diff_density_rms 0.037 _refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881' _refine_ls_abs_structure_Flack 3(2) _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.141 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 16 _refine_ls_number_reflns 167 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.141 _refine_ls_R_factor_all 0.0187 _refine_ls_R_factor_gt 0.0186 _refine_ls_shift/su_max 0.000 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0409 _refine_ls_wR_factor_ref 0.0410 _reflns_number_gt 166 _reflns_number_total 167 _reflns_threshold_expression >2sigma(I) _[local]_cod_data_source_file ic101248g_si_001.cif _[local]_cod_data_source_block wyo104m _cod_database_code 4324085 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z+1/3' '-x+y, -x, z+2/3' 'y, x, -z' 'x-y, -y, -z+2/3' '-x, -x+y, -z+1/3' 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 F1 F 0.4164(3) 0.2671(2) 0.21312(15) 0.0263(2) Uani 1 1 d . . . Be Be 0.4700(4) 0.0000 0.3333 0.0173(4) Uani 1 2 d S . . 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 F1 0.0320(5) 0.0245(4) 0.0275(3) 0.0089(3) 0.0057(3) 0.0179(4) Be 0.0183(6) 0.0159(9) 0.0171(10) 0.0011(7) 0.0005(4) 0.0079(5) 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' loop_ _geom_angle_atom_site_label_1 _geom_angle_atom_site_label_2 _geom_angle_atom_site_label_3 _geom_angle _geom_angle_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle_publ_flag Be F1 Be 144.71(9) . 3_664 ? F1 Be F1 109.77(17) . 5 ? F1 Be F1 108.92(2) . 6_655 ? F1 Be F1 109.83(6) 5 6_655 ? F1 Be F1 109.83(6) . 2_655 ? F1 Be F1 108.92(2) 5 2_655 ? F1 Be F1 109.56(13) 6_655 2_655 ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_site_symmetry_2 _geom_bond_publ_flag F1 Be 1.5420(13) . ? F1 Be 1.5471(13) 3_664 ? Be F1 1.5420(13) 5 ? Be F1 1.5471(13) 6_655 ? Be F1 1.5471(13) 2_655 ? _journal_paper_doi 10.1021/ic101248g