#------------------------------------------------------------------------------ #$Date: 2015-04-02 12:22:18 +0100 (Thu, 02 Apr 2015) $ #$Revision: 134621 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/32/2003252.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_2003252 loop_ _publ_author_name 'Foulon, J.-D.' 'Durand, J.' 'Cot, L.' 'Tijani, N.' 'Rafiq, M.' _publ_section_title ; Eu~2~(PO~3~H)~3~ ; _journal_issue 3 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 348 _journal_page_last 350 _journal_paper_doi 10.1107/S0108270193007796 _journal_volume 51 _journal_year 1995 _chemical_formula_moiety 'Eu2 (P1 O3 H1 )3' _chemical_formula_sum 'Eu2 H3 O9 P3' _chemical_formula_weight 543,8 _space_group_IT_number 12 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-C 2y' _symmetry_space_group_name_H-M 'C 1 2/m 1' _atom_type_scat_source IntTabIV _cell_angle_alpha 90 _cell_angle_beta 123.79(1) _cell_angle_gamma 90 _cell_formula_units_Z 4 _cell_length_a 14.822(3) _cell_length_b 7.055(1) _cell_length_c 10.205(2) _cell_measurement_reflns_used 20 _cell_measurement_temperature 293 _cell_measurement_theta_max 12.5 _cell_measurement_theta_min 5 _cell_volume 886.9(3) _diffrn_measurement_device 'Siemens P3' _diffrn_measurement_method \w-2\q _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.033 _diffrn_reflns_limit_h_max 19 _diffrn_reflns_limit_h_min -19 _diffrn_reflns_limit_k_max 9 _diffrn_reflns_limit_k_min -1 _diffrn_reflns_limit_l_max 13 _diffrn_reflns_limit_l_min -1 _diffrn_reflns_number 2180 _diffrn_reflns_theta_max 27.5 _diffrn_standards_decay_% <3 _diffrn_standards_interval_count 50 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 14.67 _exptl_absorpt_correction_T_max 0.83 _exptl_absorpt_correction_T_min 0.59 _exptl_absorpt_correction_type 'empirique (Walker & Stuart, 1983)' _exptl_crystal_colour jaune _exptl_crystal_density_diffrn 4.074 _exptl_crystal_density_meas 4.06(1) _exptl_crystal_description parallelepiped _exptl_crystal_size_max 0.12 _exptl_crystal_size_mid 0.10 _exptl_crystal_size_min 0.04 _refine_diff_density_max 1.32 _refine_diff_density_min -2.00 _refine_ls_extinction_method aucun _refine_ls_goodness_of_fit_obs 3.34 _refine_ls_hydrogen_treatment noref _refine_ls_number_parameters 86 _refine_ls_number_reflns 945 _refine_ls_R_factor_obs 0.026 _refine_ls_shift/esd_max 0.002 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'w = 1/[\s^2^(F)+0.000030F^2^]' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_obs 0.032 _reflns_number_observed 945 _reflns_number_total 1099 _reflns_observed_criterion F>=5\s(F) _[local]_cod_data_source_file du1051.cif _[local]_cod_data_source_block du1051_structure_1_of_1 _[local]_cod_chemical_formula_sum_orig 'H3 Eu2 O9 P3' _cod_depositor_comments ; The following automatic conversions were performed: '_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.000030F^2^]' was changed to 'calc'. New tag '_refine_ls_weighting_details' was created. The value of the new tag was set to 'w = 1/[\s^2^(F)+0.000030F^2^]'. Automatic conversion script Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas ; _cod_database_code 2003252 loop_ _symmetry_equiv_pos_as_xyz x,y,z -x,-y,-z x,-y,z -x,+y,-z 1/2-x,1/2-y,-z 1/2-x,1/2+y,-z 1/2+x,1/2+y,z 1/2+x,1/2-y,z loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv Eu(1) .16220(4) .0 .09290(5) .0080(2) Eu(2) .27840(4) .5 .31220(5) .0090(2) P(1) .3847(2) .0 .0500(3) .009(1) P(2) .3335(2) .0 .4566(3) .0009(1) P(3) .0025(3) .0546(6) .2755(4) .010(2) O(11) .3517(4) .1722(7) .9391(6) .017(2) O(12) .3338(6) .0 .1427(8) .017(3) O(21) .2775(5) .1708(7) .3486(6) .018(3) O(22) .3319(6) .0 .6022(8) .014(3) O(31) .0275(6) .0 .1517(8) .016(3) O(32) .8819(6) .0 .1967(8) .018(3) O(33) .0753(8) .9611(17) .4332(11) .023(7) H(1) .4940 .0 .1341 .020 H(2) .4377 .0 .5005 .020 H(3) .0105 .2453 .2789 .020 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 O(11) P(1) O(12) 1_554 . 113.3(3) yes O(11) P(1) O(11) 1_554 3_554 103.9(4) yes O(12) P(1) O(11) . 3_554 113.3(3) yes O(11) P(1) H(1) 1_554 . 104.2 yes O(12) P(1) H(1) . . 116.5 yes O(11) P(1) H(1) 3_554 . 104.2 yes O(21) P(2) O(22) . . 114.4(2) yes O(21) P(2) O(21) . 3 104.0(4) yes O(22) P(2) O(21) . 3 114.4(2) yes O(21) P(2) H(2) . . 107.6 yes O(22) P(2) H(2) . . 108.5 yes O(21) P(2) H(2) 3 . 107.6 yes O(31) P(3) O(32) . 1_455 104.2(4) yes O(31) P(3) O(33) . 1_545 114.2(5) yes O(32) P(3) O(33) 1_455 1_545 112.4(5) yes O(31) P(3) H(3) . . 102.2 yes O(32) P(3) H(3) 1_455 . 108.7 yes O(33) P(3) H(3) 1_545 . 114.2 yes 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 P(1) O(11) 1_554 1.542(5) yes P(1) O(12) . 1.502(7) yes P(1) O(11) 3_554 1.542(5) yes P(1) H(1) . 1.35 yes P(2) O(21) . 1.529(5) yes P(2) O(22) . 1.500(7) yes P(2) O(21) 3 1.529(5) yes P(2) H(2) . 1.35 yes P(3) O(31) . 1.550(7) yes P(3) O(32) 1_455 1.547(7) yes P(3) O(33) 1_545 1.503(10) yes P(3) H(3) . 1.35 yes Eu(1) O(11) 5_556 2.329(6) yes Eu(1) O(11) 6_546 2.329(6) yes Eu(1) O(12) . 2.301(7) yes Eu(1) O(21) . 2.495(5) yes Eu(1) O(21) 3 2.495(5) yes Eu(1) O(31) . 2.382(7) yes Eu(1) O(31) 4 2.515(6) yes Eu(1) O(32) 4_655 2.648(6) yes Eu(2) O(11) 5_556 2.504(6) yes Eu(2) O(11) 6_556 2.504(6) yes Eu(2) O(21) . 2.353(5) yes Eu(2) O(21) 3_565 2.353(5) yes Eu(2) O(22) 5_556 2.241(6) yes Eu(2) O(32) 7_455 2.399(6) yes Eu(2) O(33) 8_455 2.294(6) yes