#------------------------------------------------------------------------------ #$Date: 2023-04-10 17:42:58 +0100 (Mon, 10 Apr 2023) $ #$Revision: 282537 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/03/4000302.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_4000302 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 Locality: synthetic ; _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_sum 'H4 O6 P Sc' _chemical_formula_weight 175.96 _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' _atom_sites_solution_hydrogens none _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 90.253(7) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 5.4429(8) _cell_length_b 10.2513(15) _cell_length_c 8.9094(11) _cell_measurement_reflns_used 1563 _cell_measurement_temperature 150(2) _cell_measurement_theta_max 21.47 _cell_measurement_theta_min 4.20 _cell_volume 497.11(12) _diffrn_ambient_temperature 150(2) _diffrn_detector_area_resol_mean ? _diffrn_measurement_device_type 'Bruker SMART PROTEUM 200 CCD diffractometer' _diffrn_measurement_method '\w rotation with narrow frames' _diffrn_radiation_monochromator 'silicon 111' _diffrn_radiation_source 'Daresbury SRS station 9.8' _diffrn_radiation_type synchrotron _diffrn_radiation_wavelength 0.6845 _diffrn_reflns_av_R_equivalents 0.0273 _diffrn_reflns_av_sigmaI/netI 0.0285 _diffrn_reflns_limit_h_max 5 _diffrn_reflns_limit_h_min -5 _diffrn_reflns_limit_k_max 10 _diffrn_reflns_limit_k_min -10 _diffrn_reflns_limit_l_max 9 _diffrn_reflns_limit_l_min -9 _diffrn_reflns_number 2327 _diffrn_reflns_theta_max 21.47 _diffrn_reflns_theta_min 1.91 _diffrn_standards_decay_% ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number 0 _exptl_absorpt_coefficient_mu 1.744 _exptl_absorpt_correction_T_max 0.96 _exptl_absorpt_correction_T_min 0.93 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details ? _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.351 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description plate _exptl_crystal_F_000 352 _exptl_crystal_size_max 0.02 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.01 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 1.127 _refine_ls_hydrogen_treatment none _refine_ls_matrix_type full _refine_ls_number_parameters 74 _refine_ls_number_reflns 626 _refine_ls_number_restraints 89 _refine_ls_restrained_S_all 1.109 _refine_ls_R_factor_all 0.0655 _refine_ls_R_factor_gt 0.0630 _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^)+(0.0999P)^2^+6.3185P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.1670 _refine_ls_wR_factor_ref 0.1697 _reflns_number_gt 589 _reflns_number_total 626 _reflns_threshold_expression I>2\s(I) _cod_original_sg_symbol_H-M P2(1)/n _cod_database_code 4000302 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_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 0.0891(5) 0.33377(15) 0.2023(2) 0.0052(7) Uani 1 1 d U . . P1 P 0.0864(6) 0.3467(2) -0.1801(3) 0.0055(8) Uani 1 1 d U . . O1 O 0.3974(16) 0.4620(8) 0.2036(9) 0.0261(19) Uani 1 1 d U . . O2 O 0.1165(13) 0.4948(6) -0.1825(7) 0.0083(15) Uani 1 1 d U . . O3 O 0.1068(14) 0.2950(7) -0.0199(8) 0.0196(17) Uani 1 1 d U . . O4 O -0.1660(13) 0.3126(7) -0.2482(8) 0.0122(18) Uani 1 1 d U . . O5 O 0.2842(14) 0.2852(7) -0.2755(8) 0.0117(16) Uani 1 1 d U . . O6 O 0.0746(18) 0.3654(8) 0.4442(10) 0.030(2) Uani 1 1 d U . . 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 0.0029(9) 0.0026(9) 0.0101(9) 0.0008(6) -0.0008(7) 0.0001(6) P1 0.0043(10) 0.0044(10) 0.0077(10) -0.0005(7) -0.0014(8) -0.0001(7) O1 0.025(2) 0.025(2) 0.028(2) -0.0003(10) 0.0001(10) -0.0003(10) O2 0.0078(17) 0.0080(17) 0.0092(17) 0.0001(10) 0.0000(10) 0.0002(10) O3 0.0209(19) 0.0186(19) 0.0192(19) 0.0003(10) 0.0000(10) 0.0001(10) O4 0.012(2) 0.0119(19) 0.013(2) -0.0005(10) -0.0008(10) 0.0004(10) O5 0.0112(18) 0.0109(18) 0.0130(18) -0.0004(10) 0.0002(10) -0.0002(10) O6 0.030(2) 0.030(2) 0.029(2) -0.0001(10) -0.0002(10) 0.0010(10) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0012220