#------------------------------------------------------------------------------ #$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $ #$Revision: 25271 $ #$URL: svn://www.crystallography.net/cod/cif/2/2203173.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_2203173 loop_ _publ_author_name 'Ilyukhin, Andrey B.' 'Petrosyants, Svetlana P.' _publ_section_title ; The rhombohedral polymorph of scandium formate ; _journal_issue 2 _journal_name_full 'Acta Crystallographica Section E' _journal_page_first m151 _journal_page_last m152 _journal_volume 60 _journal_year 2004 _chemical_formula_moiety '[Sc (C3 H3 O6)]' _chemical_formula_sum 'C3 H3 O6 Sc' _chemical_formula_weight 180.01 _chemical_name_common 'Scandium Formate' _space_group_IT_number 167 _symmetry_cell_setting hexagonal _symmetry_space_group_name_Hall '-R 3 2"c' _symmetry_space_group_name_H-M 'R -3 c :H' _atom_sites_solution_hydrogens difmap _atom_sites_solution_primary direct _audit_creation_method 'WinGX routine CIF_UPDATE' _cell_angle_alpha 90.00 _cell_angle_beta 90.00 _cell_angle_gamma 120.00 _cell_formula_units_Z 6 _cell_length_a 10.7252(9) _cell_length_b 10.7252(9) _cell_length_c 8.9854(8) _cell_measurement_reflns_used 24 _cell_measurement_temperature 293.0(3) _cell_measurement_theta_max 16.7 _cell_measurement_theta_min 14.9 _cell_volume 895.12(13) _computing_cell_refinement 'CAD-4 Express' _computing_data_collection 'CAD4 Express (Enraf Nonius, 1994)' _computing_data_reduction 'XCAD4 (Harms & Wocadlo, 1995)' _computing_molecular_graphics 'Ortep-3 for Windows (Farrugia, 1997)' _computing_publication_material 'WinGX publication routines (Farrugia, 1999)' _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXS97 (Sheldrick, 1997)' _diffrn_ambient_temperature 293.0(3) _diffrn_measured_fraction_theta_full 1 _diffrn_measured_fraction_theta_max 1 _diffrn_measurement_device_type 'Enraf Nonius CAD-4' _diffrn_measurement_method \w/2\q _diffrn_radiation_monochromator graphite _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.0560 _diffrn_reflns_av_sigmaI/netI 0.0197 _diffrn_reflns_limit_h_max 17 _diffrn_reflns_limit_h_min -17 _diffrn_reflns_limit_k_max 17 _diffrn_reflns_limit_k_min -17 _diffrn_reflns_limit_l_max 14 _diffrn_reflns_limit_l_min -14 _diffrn_reflns_number 4738 _diffrn_reflns_theta_full 34.94 _diffrn_reflns_theta_max 34.94 _diffrn_reflns_theta_min 3.80 _diffrn_standards_decay_% 2 _diffrn_standards_interval_time 120 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 1.201 _exptl_absorpt_correction_T_max 0.908 _exptl_absorpt_correction_T_min 0.798 _exptl_absorpt_correction_type psi-scan _exptl_absorpt_process_details '(North et al, 1968)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.004 _exptl_crystal_density_method 'not measured' _exptl_crystal_description needle _exptl_crystal_F_000 540 _exptl_crystal_size_max 0.16 _exptl_crystal_size_mid 0.08 _exptl_crystal_size_min 0.08 _refine_diff_density_max 0.443 _refine_diff_density_min -0.248 _refine_ls_extinction_coef none _refine_ls_extinction_method SHELXL97 _refine_ls_goodness_of_fit_ref 1.029 _refine_ls_hydrogen_treatment refall _refine_ls_matrix_type full _refine_ls_number_parameters 19 _refine_ls_number_reflns 440 _refine_ls_number_restraints 0 _refine_ls_restrained_S_all 1.029 _refine_ls_R_factor_all 0.0317 _refine_ls_R_factor_gt 0.0267 _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^)+(0.0450P)^2^+1.0000P] where P = (Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_gt 0.0745 _refine_ls_wR_factor_ref 0.0780 _reflns_number_gt 388 _reflns_number_total 440 _reflns_threshold_expression I>2\s(I) _[local]_cod_data_source_file cv6256.cif _[local]_cod_data_source_block I _[local]_cod_cif_authors_sg_H-M 'R -3 c' _cod_original_cell_volume 895.11(13) _cod_database_code 2203173 loop_ _symmetry_equiv_pos_as_xyz 'x, y, z' '-y, x-y, z' 'y, x, -z+1/2' '-x+y, -x, z' '-x, -x+y, -z+1/2' 'x-y, -y, -z+1/2' 'x+2/3, y+1/3, z+1/3' '-y+2/3, x-y+1/3, z+1/3' 'y+2/3, x+1/3, -z+5/6' '-x+y+2/3, -x+1/3, z+1/3' '-x+2/3, -x+y+1/3, -z+5/6' 'x-y+2/3, -y+1/3, -z+5/6' 'x+1/3, y+2/3, z+2/3' '-y+1/3, x-y+2/3, z+2/3' 'y+1/3, x+2/3, -z+7/6' '-x+y+1/3, -x+2/3, z+2/3' '-x+1/3, -x+y+2/3, -z+7/6' 'x-y+1/3, -y+2/3, -z+7/6' '-x, -y, -z' 'y, -x+y, -z' '-y, -x, z-1/2' 'x-y, x, -z' 'x, x-y, z-1/2' '-x+y, y, z-1/2' '-x+2/3, -y+1/3, -z+1/3' 'y+2/3, -x+y+1/3, -z+1/3' '-y+2/3, -x+1/3, z-1/6' 'x-y+2/3, x+1/3, -z+1/3' 'x+2/3, x-y+1/3, z-1/6' '-x+y+2/3, y+1/3, z-1/6' '-x+1/3, -y+2/3, -z+2/3' 'y+1/3, -x+y+2/3, -z+2/3' '-y+1/3, -x+2/3, z+1/6' 'x-y+1/3, x+2/3, -z+2/3' 'x+1/3, x-y+2/3, z+1/6' '-x+y+1/3, y+2/3, z+1/6' 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_type_symbol Sc1 0.0000 0.0000 0.0000 0.02071(15) Uani d S 1 Sc O1 -0.16824(11) -0.15450(12) -0.12750(10) 0.0371(2) Uani d . 1 O C1 -0.21355(14) -0.21355(14) -0.2500 0.0244(3) Uani d S 1 C H1 -0.302(2) -0.302(2) -0.2500 0.038(7) Uiso d S 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 Sc1 0.02587(17) 0.02587(17) 0.01040(19) 0.01293(9) 0.000 0.000 O1 0.0389(5) 0.0412(5) 0.0217(4) 0.0129(4) -0.0068(3) -0.0075(3) C1 0.0247(4) 0.0247(4) 0.0187(5) 0.0085(5) -0.0005(2) 0.0005(2) 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' Sc Sc 0.2519 0.3716 '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_site_symmetry_3 _geom_angle _geom_angle_publ_flag O1 Sc1 O1 19 . 180.00(7) ? O1 Sc1 O1 19 20 92.56(4) yes O1 Sc1 O1 . 20 87.44(4) yes C1 O1 Sc1 . . 149.03(10) ? O1 C1 O1 . 3_554 126.40(16) ? O1 C1 H1 . . 116.80(10) ? loop_ _geom_bond_atom_site_label_1 _geom_bond_atom_site_label_2 _geom_bond_distance _geom_bond_publ_flag Sc1 O1 2.0794(9) yes O1 C1 1.2414(11) yes C1 H1 0.95(3) yes