#------------------------------------------------------------------------------ #$Date: 2023-04-10 17:42:58 +0100 (Mon, 10 Apr 2023) $ #$Revision: 282537 $ #$URL: svn://www.crystallography.net/cod/cif/4/00/03/4000301.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_4000301 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_sum 'H5 O9 P2 Sc' _chemical_formula_weight 255.94 _space_group_IT_number 14 _symmetry_cell_setting monoclinic _symmetry_space_group_name_Hall '-P 2ybc' _symmetry_space_group_name_H-M 'P 1 21/c 1' _atom_sites_solution_hydrogens geom _atom_sites_solution_primary direct _atom_sites_solution_secondary difmap _cell_angle_alpha 90.00 _cell_angle_beta 95.685(5) _cell_angle_gamma 90.00 _cell_formula_units_Z 4 _cell_length_a 5.3048(11) _cell_length_b 8.8230(18) _cell_length_c 14.779(3) _cell_measurement_reflns_used ? _cell_measurement_temperature 173(2) _cell_measurement_theta_max ? _cell_measurement_theta_min ? _cell_volume 688.3(2) _diffrn_ambient_temperature 173(2) _diffrn_detector_area_resol_mean ? _diffrn_measurement_device_type ? _diffrn_measurement_method ? _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 0.0000 _diffrn_reflns_av_sigmaI/netI 0.0848 _diffrn_reflns_limit_h_max 7 _diffrn_reflns_limit_h_min -7 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 20 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 2066 _diffrn_reflns_theta_max 30.20 _diffrn_reflns_theta_min 2.69 _diffrn_standards_decay_% ? _diffrn_standards_interval_count ? _diffrn_standards_interval_time ? _diffrn_standards_number ? _exptl_absorpt_coefficient_mu 1.555 _exptl_absorpt_correction_T_max 0.9696 _exptl_absorpt_correction_T_min 0.8002 _exptl_absorpt_correction_type ? _exptl_absorpt_process_details ? _exptl_crystal_colour ? _exptl_crystal_density_diffrn 2.470 _exptl_crystal_density_meas ? _exptl_crystal_density_method 'not measured' _exptl_crystal_description ? _exptl_crystal_F_000 512 _exptl_crystal_size_max 0.15 _exptl_crystal_size_mid 0.02 _exptl_crystal_size_min 0.02 _refine_ls_extinction_coef ? _refine_ls_extinction_method none _refine_ls_goodness_of_fit_ref 0.977 _refine_ls_hydrogen_treatment mixed _refine_ls_matrix_type full _refine_ls_number_parameters 121 _refine_ls_number_reflns 2068 _refine_ls_number_restraints 6 _refine_ls_restrained_S_all 0.976 _refine_ls_R_factor_all 0.0584 _refine_ls_R_factor_gt 0.0433 _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^)+(0.0462P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0927 _refine_ls_wR_factor_ref 0.0963 _reflns_number_gt 1643 _reflns_number_total 2068 _reflns_threshold_expression >2sigma(I) _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 ; _cod_original_sg_symbol_H-M P21/c _cod_database_code 4000301 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-x, y+1/2, -z+1/2' '-x, -y, -z' 'x, -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 0.23980(15) 0.46362(8) 0.35060(5) 0.00502(16) Uani 1 1 d . . . P1 P 0.7761(2) 0.66159(11) 0.44067(6) 0.0054(2) Uani 1 1 d . . . O1 O 0.5857(6) 0.5469(3) 0.40207(17) 0.0099(6) Uani 1 1 d . . . O2 O 0.7581(6) 0.6906(3) 0.54104(16) 0.0073(6) Uani 1 1 d . . . O3 O 1.0463(5) 0.6227(3) 0.42201(17) 0.0085(6) Uani 1 1 d . . . O4 O 0.7083(6) 0.8216(3) 0.39442(17) 0.0099(6) Uani 1 1 d . . . H4A H 0.6837 0.8108 0.3378 0.012 Uiso 1 1 calc R . . P2 P 0.2839(2) 0.74173(11) 0.19024(7) 0.0057(2) Uani 1 1 d . . . O5 O 0.2336(6) 0.5928(3) 0.23510(17) 0.0088(6) Uani 1 1 d . . . O6 O 0.5555(5) 0.7973(3) 0.21704(17) 0.0072(6) Uani 1 1 d . . . O7 O 0.0921(5) 0.8620(3) 0.20752(17) 0.0074(6) Uani 1 1 d . . . O8 O 0.2618(6) 0.6992(3) 0.08477(17) 0.0082(6) Uani 1 1 d . . . H8A H 0.2727 0.7784 0.0538 0.010 Uiso 1 1 calc R . . O9 O 0.2222(8) 0.0011(4) 0.3882(2) 0.0347(10) Uani 1 1 d D . . H9A H 0.242(11) 0.0931(14) 0.407(3) 0.042 Uiso 1 1 d D . . H9B H 0.347(7) -0.055(4) 0.410(3) 0.042 Uiso 1 1 d D . . H9C H 0.204(11) -0.003(4) 0.3297(3) 0.042 Uiso 1 1 d D . . 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 0.0047(3) 0.0053(3) 0.0048(3) -0.0003(3) -0.0009(3) -0.0003(3) P1 0.0057(5) 0.0057(4) 0.0046(4) 0.0001(3) -0.0004(4) 0.0002(4) O1 0.0065(14) 0.0118(13) 0.0106(12) -0.0016(11) -0.0025(11) 0.0002(12) O2 0.0095(15) 0.0071(12) 0.0051(12) 0.0004(9) -0.0001(11) 0.0008(11) O3 0.0062(14) 0.0090(13) 0.0105(13) -0.0025(10) 0.0015(11) 0.0025(11) O4 0.0155(15) 0.0062(13) 0.0074(12) 0.0018(10) -0.0022(12) 0.0018(12) P2 0.0053(5) 0.0059(4) 0.0055(4) 0.0007(3) -0.0012(4) -0.0001(4) O5 0.0093(16) 0.0081(12) 0.0087(13) 0.0034(10) -0.0007(12) -0.0016(11) O6 0.0047(13) 0.0089(13) 0.0076(12) 0.0017(10) -0.0018(11) -0.0016(11) O7 0.0045(15) 0.0087(13) 0.0091(13) 0.0001(10) 0.0004(11) 0.0016(11) O8 0.0096(14) 0.0081(12) 0.0065(12) 0.0017(10) -0.0006(11) 0.0016(12) O9 0.038(3) 0.032(2) 0.0326(19) -0.0035(15) -0.0070(19) 0.010(2) loop_ _cod_related_entry_id _cod_related_entry_database _cod_related_entry_code 1 AMCSD 0012219