#------------------------------------------------------------------------------ #$Date: 2013-12-28 13:58:47 +0000 (Sat, 28 Dec 2013) $ #$Revision: 91933 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/84/2008419.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_2008419 loop_ _publ_author_name 'Joachim Bruckmann' 'Carl Kr\"uger' 'Christian W. Lehmann' 'Walter Leitner' 'J\"org Rust' 'Christian Six' _publ_section_title ; Ethylenebis(phosphonic acid) ; _journal_issue 4 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 695 _journal_page_last 696 _journal_volume 55 _journal_year 1999 _chemical_formula_sum 'C2 H8 O4 P2' _chemical_formula_weight 158.02 _chemical_name_common '1,2-Ethylenebis(phosphonic acid)' _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yn' _symmetry_space_group_name_H-M 'P 1 21/n 1' _cell_angle_alpha 90.00 _cell_angle_beta 91.279(6) _cell_angle_gamma 90.00 _cell_formula_units_Z 2 _cell_length_a 4.8912(6) _cell_length_b 11.6238(12) _cell_length_c 5.6581(3) _cell_measurement_reflns_used 25 _cell_measurement_temperature 293 _cell_measurement_theta_max 29.9 _cell_measurement_theta_min 13.5 _cell_volume 321.61(5) _computing_cell_refinement 'CAD-4 EXPRESS' _computing_data_collection 'CAD-4 EXPRESS (Enraf-Nonius, 1995)' _computing_data_reduction 'DATAP (Coppens et al., 1965)' _computing_molecular_graphics 'ORTEPII (Johnson, 1976)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1990)' _diffrn_ambient_temperature 293 _diffrn_measured_fraction_theta_full 0.958 _diffrn_measured_fraction_theta_max 0.958 _diffrn_measurement_device_type 'Enraf-Nonius CAD-4' _diffrn_measurement_method \w-2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'fine-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71069 _diffrn_reflns_av_R_equivalents 0.000 _diffrn_reflns_av_sigmaI/netI 0.009 _diffrn_reflns_limit_h_max 6 _diffrn_reflns_limit_h_min -6 _diffrn_reflns_limit_k_max 16 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 7 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 936 _diffrn_reflns_theta_full 29.95 _diffrn_reflns_theta_max 29.95 _diffrn_reflns_theta_min 3.51 _diffrn_standards_decay_% 17 _diffrn_standards_interval_time 30 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 0.608 _exptl_absorpt_correction_T_max 0.859 _exptl_absorpt_correction_T_min 0.804 _exptl_absorpt_correction_type '\y scan' _exptl_absorpt_process_details '(Enraf-Nonius, 1995)' _exptl_crystal_colour yellow _exptl_crystal_density_diffrn 1.632 _exptl_crystal_density_meas none _exptl_crystal_density_method none _exptl_crystal_description 'tabular prism' _exptl_crystal_F_000 164 _exptl_crystal_size_max 0.53 _exptl_crystal_size_mid 0.42 _exptl_crystal_size_min 0.25 _refine_diff_density_max 0.286 _refine_diff_density_min -0.539 _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.286 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 53 _refine_ls_number_reflns 936 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.286 _refine_ls_R_factor_all 0.041 _refine_ls_R_factor_obs 0.038 _refine_ls_shift/su_max <0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_scheme 'calc w = 1/[\s^2^(Fo^2^)+(0.0542P)^2^+0.2082P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_wR_factor_obs 0.115 _refine_ls_wR_factor_ref 0.118 _reflns_number_observed 863 _reflns_number_total 936 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file sk1229.cif _[local]_cod_data_source_block sk1229 _[local]_cod_cif_authors_sg_H-M 'P 21/n' _cod_depositor_comments ; The following automatic conversions were performed: '_geom_bond_publ_flag' value 'Y' changed to 'y' 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 'Y' changed to 'y' 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 'Y' changed to 'y' according to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (8 times). Automatic conversion script Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana ; _cod_original_cell_volume 321.61(6) _cod_database_code 2008419 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y+1/2, -z+1/2' '-x, -y, -z' 'x-1/2, -y-1/2, 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 C1 -0.0184(5) 0.56349(17) 0.5285(4) 0.0323(4) Uani d . 1 . . C O1 -0.0304(4) 0.77739(13) 0.3258(3) 0.0398(4) Uani d . 1 . . O O2 0.3284(4) 0.62853(17) 0.2035(4) 0.0454(5) Uani d . 1 . . O P1 0.03203(11) 0.65438(4) 0.27913(9) 0.0279(2) Uani d . 1 . . P H1A 0.109(7) 0.589(3) 0.648(6) 0.051(9) Uiso d . 1 . . H H1B -0.190(8) 0.581(3) 0.569(7) 0.068(11) Uiso d . 1 . . H H2 0.398(9) 0.661(3) 0.066(8) 0.069(12) Uiso d . 1 . . H H3 -0.132(6) 0.608(2) 0.108(5) 0.038(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 C1 0.0427(11) 0.0269(9) 0.0277(9) -0.0032(8) 0.0129(8) -0.0011(7) O1 0.0570(10) 0.0266(7) 0.0366(8) 0.0049(7) 0.0163(7) 0.0023(6) O2 0.0399(9) 0.0471(10) 0.0501(10) 0.0073(7) 0.0214(8) 0.0135(8) P1 0.0317(3) 0.0274(3) 0.0249(3) 0.00153(17) 0.0081(2) 0.00069(16) 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 C1 C1 3_566 1.522(4) y C1 P1 . 1.784(2) y C1 H1A . 0.95(3) no C1 H1B . 0.90(4) no O1 P1 . 1.4871(16) y O2 P1 . 1.5501(18) y O2 H2 . 0.94(4) y P1 H3 . 1.36(3) y 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 0.0000 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 _geom_angle_publ_flag C1 C1 P1 3_566 112.82(18) y C1 C1 H1A 3_566 112(2) no P1 C1 H1A . 106(2) no C1 C1 H1B 3_566 113(3) no P1 C1 H1B . 102(2) no H1A C1 H1B . 110(3) no P1 O2 H2 . 121(3) y O1 P1 O2 . 115.63(11) y O1 P1 C1 . 113.35(9) y O2 P1 C1 . 104.50(11) y O1 P1 H3 . 113.0(12) y O2 P1 H3 . 105.4(12) y C1 P1 H3 . 103.9(13) y _journal_paper_doi 10.1107/S0108270198016448