#------------------------------------------------------------------------------ #$Date: 2011-09-28 17:24:46 +0300 (Wed, 28 Sep 2011) $ #$Revision: 26848 $ #$URL: file:///home/coder/svn-repositories/cod/cif/2/10/16/2101644.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_2101644 loop_ _publ_author_name ' LEE, CHI-RUNG; WANG, CHIH-CHIEH AND WANG, YU ' _publ_section_title ; STRUCTURAL RELATIONSHIP OF VARIOUS SQUARATES ; _journal_issue 6 _journal_name_full 'Acta Crystallographica, Section B' _journal_page_first 966 _journal_page_last 975 _journal_volume 52 _journal_year 1996 _chemical_formula_moiety '[Fe (C4 O4 )(H2 O)2 ]' _chemical_formula_sum 'C4 H4 Fe O6' _chemical_formula_weight 203.92 _chemical_name_systematic ; ? #Insert the chemical name here. ; _space_group_IT_number 148 _symmetry_cell_setting trigonal _symmetry_space_group_name_Hall '-R 3' _symmetry_space_group_name_H-M 'R -3 :H' _cell_angle_alpha 90.0 _cell_angle_beta 90.0 _cell_angle_gamma 120.0 _cell_formula_units_Z 9 _cell_length_a 11.4395(19) _cell_length_b 11.4395(19) _cell_length_c 14.504(3) _cell_measurement_reflns_used 25 _cell_measurement_temperature 298 _cell_measurement_theta_max 12.70 _cell_measurement_theta_min 7.47 _cell_volume 1643.7(4) _computing_data_reduction ' NRCVAX DATRD2 (Gabe, Le Page, Charland, Lee & White, 1989)' _computing_molecular_graphics ' NRCVAX (Gabe, Le Page, Charland, Lee & White, 1989)' _computing_publication_material ' NRCVAX TABLES (Gabe, Le Page, Charland, Lee & White, 1989)' _computing_structure_refinement ' NRCVAX LSTSQ (Gabe, Le Page, Charland, Lee & White, 1989)' _computing_structure_solution ' NRCVAX SOLVER (Gabe, Le Page, Charland, Lee & White, 1989)' _diffrn_ambient_temperature 298 _diffrn_measurement_device 'Nonius CAD-4 ' _diffrn_measurement_method '\q/2\q b/P/b ' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'xray tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.7107 _diffrn_reflns_av_R_equivalents 0.028 _diffrn_reflns_limit_h_max 10 _diffrn_reflns_limit_h_min -9 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min 0 _diffrn_reflns_limit_l_max 15 _diffrn_reflns_limit_l_min 0 _diffrn_reflns_number 574 _diffrn_reflns_theta_max 22.5 _diffrn_reflns_theta_min 0.00 _diffrn_standards_decay_% 0.0 _diffrn_standards_interval_time 60 _diffrn_standards_number 3 _exptl_absorpt_coefficient_mu 2.04 _exptl_absorpt_correction_T_max 0.9997 _exptl_absorpt_correction_T_min 0.9624 _exptl_absorpt_correction_type '\y scan (North, Phillips & Mathews, 1968' _exptl_crystal_colour 'pale yellow' _exptl_crystal_density_diffrn 1.854 _exptl_crystal_description cube _exptl_crystal_F_000 918 _exptl_crystal_size_max 0.20 _exptl_crystal_size_mid 0.15 _exptl_crystal_size_min 0.15 _refine_diff_density_max 0.39 _refine_diff_density_min -0.24 _refine_ls_extinction_coef 3.653(1721)x10^3^ _refine_ls_extinction_method 'Secondary (Larson, 1970)' _refine_ls_goodness_of_fit_obs 4.68 _refine_ls_hydrogen_treatment 'H atoms placed in calculated positions' _refine_ls_matrix_type atomblock _refine_ls_number_parameters 55 _refine_ls_number_reflns 435 _refine_ls_R_factor_all 0.033 _refine_ls_R_factor_obs 0.028 _refine_ls_shift/esd_max 0.001 _refine_ls_structure_factor_coef F _refine_ls_weighting_scheme 1/\s^2^(F) _refine_ls_wR_factor_all 0.032 _refine_ls_wR_factor_obs 0.032 _reflns_number_observed 435 _reflns_number_total 486 _reflns_observed_criterion 'Inet > 2.0\s(Inet)' _[local]_cod_data_source_file oa0002.cif _[local]_cod_cif_authors_sg_H-M 'R -3' _cod_depositor_comments ; The following automatic conversions were performed: '_symmetry_cell_setting' value 'Trigonal' changed to 'trigonal' 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_database_code 2101644 loop_ _symmetry_equiv_pos_as_xyz x,y,z -y,x-y,z -x+y,-x,z -x,-y,-z y,-x+y,-z x-y,x,-z 2/3+x,1/3+y,1/3+z 1/3+x,2/3+y,2/3+z 2/3-y,1/3+x-y,1/3+z 1/3-y,2/3+x-y,2/3+z 2/3-x+y,1/3-x,1/3+z 1/3-x+y,2/3-x,2/3+z 2/3-x,1/3-y,1/3-z 1/3-x,2/3-y,2/3-z 2/3+y,1/3-x+y,1/3-z 1/3+y,2/3-x+y,2/3-z 2/3+x-y,1/3+x,1/3-z 1/3+x-y,2/3+x,2/3-z 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 _atom_site_aniso_type_symbol Fe 0.0120(8) 0.0110(8) 0.0087(6) 0.0052(7) 0.0001(6) -0.0006(6) Fe O1 0.024(3) 0.017(3) 0.017(3) 0.003(2) -0.008(2) 0.006(2) O O2 0.022(3) 0.039(3) 0.020(3) 0.022(3) -0.008(2) -0.016(2) O O3 0.020(3) 0.034(3) 0.016(2) 0.016(2) 0.005(2) 0.007(2) O C1 0.017(4) 0.018(4) 0.015(3) 0.007(4) -0.003(3) -0.002(3) C C2 0.017(4) 0.019(4) 0.014(4) 0.010(3) -0.002(3) -0.004(3) C loop_ _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_U_iso_or_equiv _atom_site_thermal_displace_type _atom_site_refinement_flags _atom_site_type_symbol Fe 0.00000 0.50000 0.50000 0.0108(9) Uani S Fe O1 0.1491(4) 0.6884(4) 0.4486(3) 0.023(3) Uani . O O2 0.0127(4) 0.3904(5) 0.3842(3) 0.024(3) Uani . O O3 -0.1568(4) 0.4984(4) 0.4259(3) 0.022(3) Uani . O C1 0.1578(6) 0.7675(6) 0.3857(4) 0.017(4) Uani . C C2 0.0984(6) 0.3601(6) 0.3571(4) 0.016(5) Uani . C H1 -0.118 0.560 0.375 0.08(3) Uiso . H H2 -0.224 0.500 0.464 0.04(2) Uiso . H loop_ _atom_type_symbol _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source Fe 0.301 0.845 'International Tables Vol. IV Table 2.2B' O 0.008 0.006 'International Tables Vol. IV Table 2.2B' C 0.002 0.002 'International Tables Vol. IV Table 2.2B' H 0.000 0.000 'International Tables Vol. IV Table 2.2B' loop_ _diffrn_standard_refln_index_h _diffrn_standard_refln_index_k _diffrn_standard_refln_index_l 6 0 0 0 6 0 0 0 9 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 Fe O1 ? 4_566 179.9 no O1 Fe O2 ? ? 93.68(16) no O1 Fe O2 ? 4_566 86.32(16) no O1 Fe O3 ? ? 94.56(16) no O1 Fe O3 ? 4_566 85.44(16) no O1 Fe O2 4_566 ? 86.32(16) no O1 Fe O2 4_566 4_566 93.68(16) no O1 Fe O3 4_566 ? 85.44(16) no O1 Fe O3 4_566 4_566 94.56(16) no O2 Fe O2 ? 4_566 179.9 no O2 Fe O3 ? ? 84.27(15) no O2 Fe O3 ? 4_566 95.73(15) no O2 Fe O3 4_566 ? 95.73(15) no O2 Fe O3 4_566 4_566 84.27(15) no O3 Fe O3 ? 4_566 179.9 no Fe O1 C1 ? ? 136.7(4) no Fe O1 H2 ? 6_666 109.59(18) no C1 O1 H2 ? 6_666 110.9(4) no Fe O2 C2 ? ? 134.2(4) no Fe O2 H1 ? 16_445 119.7(2) no C2 O2 H1 ? 16_445 105.5(3) no Fe O3 H1 ? ? 107.6(3) no Fe O3 H2 ? ? 113.5(3) no H1 O3 H2 ? ? 121.0(4) no O1 C1 C2 ? 3_565 134.2(7) no O1 C1 C2 ? 18_555 136.2(5) no C2 C1 C2 3_565 18_555 89.6(6) no O2 C2 C1 ? 2_665 136.2(6) no O2 C2 C1 ? 16_445 133.4(6) no C1 C2 C1 2_665 16_445 90.4(7) no O2 H1 O3 18_555 ? 177.9(4) no O2 H1 H2 18_555 ? 148.7(4) no O3 H1 H2 ? ? 29.4(3) no O1 H2 O3 5_456 ? 164.8(3) no O1 H2 H1 5_456 ? 145.7(2) no O3 H2 H1 ? ? 29.5(3) no 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 Fe O1 ? 2.106(4) no Fe O1 4_566 2.106(4) no Fe O2 ? 2.144(4) no Fe O2 4_566 2.144(4) no Fe O3 ? 2.084(4) no Fe O3 4_566 2.084(4) no O1 C1 ? 1.253(7) no O2 C2 ? 1.255(7) no O3 H1 ? 0.956(4) no O3 H2 ? 0.953(4) no C1 C2 3_565 1.454(7) no C1 C2 18_555 1.471(13) no C2 C1 2_665 1.454(11) no C2 C1 16_445 1.471(12) no loop_ _geom_contact_atom_site_label_1 _geom_contact_atom_site_label_2 _geom_contact_distance _geom_contact_site_symmetry_2 _geom_contact_publ_flag O1 H2 1.806(4) 6_666 no O2 H1 1.802(4) 16_445 no H1 O2 1.802(3) 18_555 no H1 H2 1.6619(2) ? no H2 O1 1.806(7) 5_456 no