#------------------------------------------------------------------------------ #$Date: 2016-03-20 23:21:50 +0000 (Sun, 20 Mar 2016) $ #$Revision: 178377 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/03/4000300.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_4000300 loop_ _publ_author_name 'Bull, I.' 'Young, V.' 'Teat, S. J.' 'Peng, L.' 'Grey, C. P.' 'Parise, J. B.' _publ_section_title ; Hydrothermal synthesis and structural characterization of four scandium phosphate frameworks ; _journal_name_full 'Chemistry of Materials' _journal_page_first 3818 _journal_page_last 3825 _journal_paper_doi 10.1021/cm030306f _journal_volume 15 _journal_year 2003 _chemical_formula_moiety '2(Sc+3)0.5, 2(HPO4)-2, 0.5(NH3CH2CH2NH3)2+' _chemical_formula_sum 'C H7 N O8 P2 Sc' _chemical_formula_weight 267.98 _chemical_name_common 02189a _space_group_IT_number 13 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2yac' _symmetry_space_group_name_H-M 'P 1 2/n 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 117.272(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 9.4111(15) _cell_length_b 9.1066(15) _cell_length_c 9.6950(15) _cell_measurement_reflns_used 2271 _cell_measurement_temperature 173(2) _cell_measurement_theta_max 30.007 _cell_measurement_theta_min 3.307 _cell_volume 738.5(2) _exptl_absorpt_coefficient_mu 1.449 _exptl_absorpt_correction_T_max 0.9054 _exptl_absorpt_correction_T_min 0.8013 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details 'SADABS (Sheldrick, 2002)' _exptl_crystal_colour Colorless _exptl_crystal_density_diffrn 2.410 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description Bipyramid _exptl_crystal_F_000 540 _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.07 _exptl_crystal_size_min 0.07 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.081 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 122 _refine_ls_number_reflns 2161 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.081 _refine_ls_R_factor_all 0.0377 _refine_ls_R_factor_gt 0.0320 _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^)+(0.0448P)^2^+0.5527P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0854 _refine_ls_wR_factor_ref 0.0884 _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic' 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 The following automatic conversions were performed: '_exptl_absorpt_correction_type' tag value 'Multi-scans' was replaced with 'multi-scan' value. Automatic conversion script Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana ; _cod_original_sg_symbol_H-M P2/n _cod_database_code 4000300 _amcsd_database_code AMCSD#0013848 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x+1/2, y, -z+1/2' '-x, -y, -z' 'x-1/2, -y, z-1/2' 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 Sc1 Sc -0.2500 0.39364(5) 0.2500 0.00416(12) Uani 1 2 d S . . Sc2 Sc 0.2500 0.11746(5) 0.2500 0.00395(12) Uani 1 2 d S . . P1 P -0.16828(6) 0.10162(5) 0.06395(6) 0.00476(12) Uani 1 1 d . . . P2 P 0.35592(6) 0.34309(5) 0.02725(6) 0.00506(12) Uani 1 1 d . . . O1 O -0.26632(16) 0.22278(15) 0.09113(16) 0.0084(3) Uani 1 1 d . . . O2 O -0.25286(16) 0.05986(15) -0.10818(16) 0.0072(3) Uani 1 1 d . . . O3 O -0.15941(17) -0.03650(16) 0.16485(16) 0.0099(3) Uani 1 1 d . . . H3A H -0.2509 -0.0737 0.1320 0.012 Uiso 1 1 calc R . . O4 O 0.00394(16) 0.14504(16) 0.11785(17) 0.0088(3) Uani 1 1 d . . . O5 O 0.25602(16) 0.26612(15) 0.09126(16) 0.0082(3) Uani 1 1 d . . . O6 O 0.41231(16) 0.22249(17) -0.05687(17) 0.0122(3) Uani 1 1 d . . . H6A H 0.5111 0.2086 -0.0049 0.015 Uiso 1 1 calc R . . O7 O 0.50552(16) 0.41304(15) 0.15275(16) 0.0079(3) Uani 1 1 d . . . O8 O 0.24952(16) 0.44982(16) -0.09639(16) 0.0097(3) Uani 1 1 d . . . N1 N -0.0569(2) 0.2954(2) -0.1931(2) 0.0113(3) Uani 1 1 d . . . H1A H 0.0158 0.2661 -0.0966 0.017 Uiso 1 1 calc R . . H1B H -0.0050 0.3363 -0.2430 0.017 Uiso 1 1 calc R . . H1C H -0.1143 0.2164 -0.2478 0.017 Uiso 1 1 calc R . . C1 C -0.1681(2) 0.4070(2) -0.1797(2) 0.0114(4) Uani 1 1 d . . . H1D H -0.1201 0.5059 -0.1674 0.014 Uiso 1 1 calc R . . H1E H -0.1804 0.3858 -0.0856 0.014 Uiso 1 1 calc R . . 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 Sc1 0.0049(2) 0.0037(2) 0.0036(2) 0.000 0.00165(18) 0.000 Sc2 0.0052(2) 0.0033(2) 0.0034(2) 0.000 0.00192(18) 0.000 P1 0.0054(2) 0.0045(2) 0.0043(2) -0.00100(16) 0.00219(18) 0.00008(15) P2 0.0052(2) 0.0050(2) 0.0045(2) 0.00054(16) 0.00182(17) -0.00018(16) O1 0.0086(6) 0.0082(7) 0.0081(6) -0.0029(5) 0.0036(5) 0.0014(5) O2 0.0093(6) 0.0070(6) 0.0042(6) -0.0022(5) 0.0022(5) 0.0003(5) O3 0.0134(6) 0.0083(7) 0.0088(7) 0.0016(5) 0.0056(6) -0.0018(5) O4 0.0059(6) 0.0104(7) 0.0100(7) -0.0014(5) 0.0034(5) -0.0010(5) O5 0.0093(6) 0.0083(7) 0.0081(6) 0.0036(5) 0.0049(5) -0.0008(5) O6 0.0082(6) 0.0135(7) 0.0141(7) -0.0064(6) 0.0045(6) 0.0001(5) O7 0.0065(6) 0.0087(7) 0.0073(7) -0.0017(5) 0.0021(5) -0.0010(5) O8 0.0081(6) 0.0104(7) 0.0091(7) 0.0051(5) 0.0026(5) 0.0007(5) N1 0.0087(7) 0.0118(8) 0.0129(8) -0.0012(7) 0.0046(6) -0.0019(6) C1 0.0143(9) 0.0086(9) 0.0115(10) -0.0017(7) 0.0060(8) -0.0010(7)