#------------------------------------------------------------------------------ #$Date: 2013-08-29 18:37:19 +0300 (Thu, 29 Aug 2013) $ #$Revision: 88064 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/01/40/2014098.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_2014098 loop_ _publ_author_name 'Naumov, Dmitry Yu.' 'Naumova, Marina I.' 'Podberezskaya, Nina V.' 'Kuratieva, Natalia V.' _publ_section_title ; Lithium and beryllium hypophosphites ; _journal_issue 8 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first i73 _journal_page_last i75 _journal_volume 60 _journal_year 2004 _chemical_formula_iupac 'Be (H2 P O2)2' _chemical_formula_moiety 'Be + , 2(H2 O2 P) -' _chemical_formula_structural 'Be (H2 P O2)2' _chemical_formula_sum 'Be H4 O4 P2' _chemical_formula_weight 138.98 _chemical_name_common 'beryllium bis(hypophosphite)' _chemical_name_systematic 'beryllium bis[dihydrogenphosphate(I)]' _space_group_IT_number 92 _symmetry_cell_setting tetragonal _symmetry_space_group_name_Hall 'P 4abw 2nw' _symmetry_space_group_name_H-M 'P 41 21 2' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _audit_creation_method SHELXL97 _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 5.0117(5) _cell_length_b 5.0117(5) _cell_length_c 20.051(3) _cell_measurement_reflns_used 22 _cell_measurement_temperature 293(2) _cell_measurement_theta_max 12.944 _cell_measurement_theta_min 9.975 _cell_volume 503.62(10) _computing_cell_refinement CD4CA0 _computing_data_collection 'CD4CA0 (Enraf-Nonius, 1989)' _computing_data_reduction 'CADDAT (Enraf-Nonius, 1989)' _computing_molecular_graphics 'ORTEPIII (Burnett & Johnson, 1996)' _computing_publication_material SHELXL97 _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 293(2) _diffrn_measured_fraction_theta_full 1.000 _diffrn_measured_fraction_theta_max 1.000 _diffrn_measurement_device_type 'Enraf-Nonius CAD-4' _diffrn_measurement_method 2\q/\q _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 0.0315 _diffrn_reflns_av_sigmaI/netI 0.0316 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 7 _diffrn_reflns_limit_k_min -4 _diffrn_reflns_limit_l_max 28 _diffrn_reflns_limit_l_min -27 _diffrn_reflns_number 1372 _diffrn_reflns_theta_full 29.94 _diffrn_reflns_theta_max 29.94 _diffrn_reflns_theta_min 4.07 _diffrn_standards_decay_% 0 _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.760 _exptl_absorpt_correction_T_max 0.796 _exptl_absorpt_correction_T_min 0.761 _exptl_absorpt_correction_type empirical _exptl_absorpt_process_details '(CADDAT; Enraf-Nonius, 1989)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 1.833 _exptl_crystal_density_meas 'not measured' _exptl_crystal_density_method 'not measured' _exptl_crystal_description prism _exptl_crystal_F_000 280 _exptl_crystal_size_max 0.4 _exptl_crystal_size_mid 0.3 _exptl_crystal_size_min 0.3 _refine_diff_density_max 0.276 _refine_diff_density_min -0.343 _refine_ls_abs_structure_details 'Flack (1983), with xx Friedel pairs' _refine_ls_abs_structure_Flack 0.0(4) _refine_ls_extinction_coef 0.018(6) _refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^ _refine_ls_extinction_method 'SHELXL97 (Sheldrick, 1997)' _refine_ls_goodness_of_fit_ref 1.078 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 43 _refine_ls_number_reflns 699 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.078 _refine_ls_R_factor_all 0.0410 _refine_ls_R_factor_gt 0.0327 _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^)+(0.0592P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0923 _refine_ls_wR_factor_ref 0.0983 _reflns_number_gt 599 _reflns_number_total 699 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file bc1045.cif _[local]_cod_data_source_block II _cod_depositor_comments ; The following automatic conversions were performed: '_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times). Automatic conversion script Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius The following automatic conversions were performed: '_geom_bond_publ_flag' value 'Yes' changed to 'yes' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (6 times). '_geom_angle_publ_flag' value 'Yes' changed to 'yes' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (4 times). Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_database_code 2014098 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, -y, z+1/2' '-y+1/2, x+1/2, z+1/4' 'y+1/2, -x+1/2, z+3/4' '-x+1/2, y+1/2, -z+1/4' 'x+1/2, -y+1/2, -z+3/4' 'y, x, -z' '-y, -x, -z+1/2' loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_adp_type _atom_site_calc_flag _atom_site_refinement_flags _atom_site_occupancy _atom_site_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol Be 0.0017(6) 0.0017(6) 0.0000 0.0326(7) Uani d S 1 . . Be P 0.49154(11) -0.07089(14) 0.07203(3) 0.0378(2) Uani d . 1 . . P O1 0.2219(3) 0.0397(3) 0.05763(8) 0.0426(5) Uani d . 1 . . O O2 0.7104(4) 0.0440(4) 0.03120(12) 0.0725(8) Uani d . 1 . . O H1 0.554(4) -0.028(4) 0.1381(10) 0.029(6) Uiso d . 1 . . H H2 0.495(3) -0.315(5) 0.0620(10) 0.040(7) Uiso d . 1 . . H 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 Be 0.0268(10) 0.0268(10) 0.0443(19) -0.0030(15) -0.0033(11) 0.0033(11) P 0.0221(3) 0.0480(4) 0.0432(4) -0.0023(2) -0.0026(2) 0.0100(2) O1 0.0241(8) 0.0595(12) 0.0442(8) 0.0057(7) -0.0036(6) -0.0137(8) O2 0.0236(8) 0.0925(19) 0.1014(17) 0.0017(10) 0.0111(10) 0.0487(13) loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_site_symmetry_2 _geom_bond_distance _geom_bond_publ_flag Be O1 . 1.609(3) yes Be O1 7 1.609(3) ? Be O2 7_545 1.603(3) yes Be O2 1_455 1.603(3) ? P O1 . 1.4888(16) yes P O2 . 1.4848(19) yes P H1 . 1.38(2) yes P H2 . 1.24(3) yes O2 Be 1_655 1.603(3) ? 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' H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' P P 0.1023 0.0942 '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_site_symmetry_1 _geom_angle_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 Be O1 . 7 110.7(3) ? O2 Be O1 7_545 . 107.29(9) ? O2 Be O1 1_455 . 109.20(10) ? O2 Be O1 7_545 7 109.20(10) ? O2 Be O1 1_455 7 107.29(9) ? O2 Be O2 7_545 1_455 113.2(3) ? O1 P O2 . . 114.78(12) yes H1 P H2 . . 108.0(14) yes O1 P H2 . . 110.3(8) yes O2 P H2 . . 106.5(8) yes O2 P H1 . . 107.6(8) ? O1 P H1 . . 109.5(8) ? P O2 Be . 1_655 146.79(18) ? P O1 Be . . 135.86(11) ? _cod_database_fobs_code 2014098