#------------------------------------------------------------------------------ #$Date: 2016-02-19 14:29:56 +0000 (Fri, 19 Feb 2016) $ #$Revision: 176759 $ #$URL: svn://www.crystallography.net/cod/cif/2/00/91/2009107.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_2009107 loop_ _publ_author_name ' Aris, Damian R.' 'Errington, William' ' Willey, Gerald R.' _publ_section_title ; fac-Triaquatrichloroindium(III) ; _journal_issue 11 _journal_name_full 'Acta Crystallographica Section C' _journal_page_first 1746 _journal_page_last 1748 _journal_paper_doi 10.1107/S0108270199008793 _journal_volume 55 _journal_year 1999 _chemical_formula_iupac '[In Cl3 (H2 O)3]' _chemical_formula_sum 'Cl3 H6 In O3' _chemical_formula_weight 275.22 _chemical_name_systematic ; ? ; _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' _audit_creation_method SHELXL-97 _cell_angle_alpha 90.00 _cell_angle_beta 107.432(3) _cell_angle_gamma 90.00 _cell_formula_units_Z 8 _cell_length_a 12.0332(6) _cell_length_b 10.5925(6) _cell_length_c 12.1984(7) _cell_measurement_reflns_used 6887 _cell_measurement_temperature 200(2) _cell_measurement_theta_max 25.99 _cell_measurement_theta_min 2.09 _cell_volume 1483.42(14) _computing_cell_refinement 'SAINT (Siemens, 1995)' _computing_data_collection 'SMART (Siemens, 1994a)' _computing_data_reduction SAINT _computing_molecular_graphics 'SHELXTL/PC ' _computing_publication_material SHELXTL/PC _computing_structure_refinement 'SHELXL97 (Sheldrick, 1997)' _computing_structure_solution 'SHELXTL/PC (Siemens, 1994b)' _diffrn_ambient_temperature 200(2) _diffrn_detector_area_resol_mean 8.192 _diffrn_measured_fraction_theta_full 0.991 _diffrn_measured_fraction_theta_max 0.991 _diffrn_measurement_device_type 'Siemens SMART CCD area-detector' _diffrn_measurement_method '\w scans' _diffrn_radiation_monochromator graphite _diffrn_radiation_source 'normal-focus sealed tube' _diffrn_radiation_type MoK\a _diffrn_radiation_wavelength 0.71073 _diffrn_reflns_av_R_equivalents 0.028 _diffrn_reflns_av_sigmaI/netI 0.033 _diffrn_reflns_limit_h_max 14 _diffrn_reflns_limit_h_min -14 _diffrn_reflns_limit_k_max 12 _diffrn_reflns_limit_k_min -13 _diffrn_reflns_limit_l_max 10 _diffrn_reflns_limit_l_min -15 _diffrn_reflns_number 7552 _diffrn_reflns_theta_full 25.99 _diffrn_reflns_theta_max 26 _diffrn_reflns_theta_min 2.09 _diffrn_standards_decay_% 0 _exptl_absorpt_coefficient_mu 4.188 _exptl_absorpt_correction_T_max 0.337 _exptl_absorpt_correction_T_min 0.226 _exptl_absorpt_correction_type multi-scan _exptl_absorpt_process_details '(SADABS; Sheldrick, 1996)' _exptl_crystal_colour colourless _exptl_crystal_density_diffrn 2.465 _exptl_crystal_density_method 'not measured' _exptl_crystal_description block _exptl_crystal_F_000 1040 _exptl_crystal_size_max 0.38 _exptl_crystal_size_mid 0.36 _exptl_crystal_size_min 0.26 _refine_diff_density_max 0.682 _refine_diff_density_min -0.993 _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 175 _refine_ls_number_reflns 2871 _refine_ls_number_restraints 36 _refine_ls_restrained_S_all 0.972 _refine_ls_R_factor_all 0.028 _refine_ls_R_factor_gt 0.022 _refine_ls_shift/su_max 0.001 _refine_ls_shift/su_mean 0.000 _refine_ls_structure_factor_coef Fsqd _refine_ls_weighting_details 'calc w = 1/[\s^2^(Fo^2^)+(0.0214P)^2^] where P=(Fo^2^+2Fc^2^)/3' _refine_ls_weighting_scheme calc _refine_ls_wR_factor_ref 0.048 _reflns_number_gt 2443 _reflns_number_total 2871 _reflns_threshold_expression I>2\s(I) _cod_data_source_file cf1325.cif _cod_data_source_block buin _cod_original_sg_symbol_H-M 'P 21/n' _cod_database_code 2009107 _cod_database_fobs_code 2009107 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_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_disorder_assembly _atom_site_disorder_group _atom_site_type_symbol In1 .65514(2) .23959(2) .24049(2) .01855(7) Uani d . 1 . . In In2 .63181(2) .26402(2) .71172(2) .01874(7) Uani d . 1 . . In Cl11 .83326(7) .15079(7) .36946(7) .03266(19) Uani d . 1 . . Cl Cl12 .62073(7) .08947(7) .08396(7) .02783(18) Uani d . 1 . . Cl Cl13 .52416(6) .14110(7) .33731(7) .02628(17) Uani d . 1 . . Cl Cl21 .64994(6) .40740(7) .87446(7) .02554(17) Uani d . 1 . . Cl Cl22 .73829(7) .39334(7) .61140(7) .02891(18) Uani d . 1 . . Cl Cl23 .43871(6) .30751(8) .58456(7) .02978(18) Uani d . 1 . . Cl O11 .7646(2) .3621(2) .1688(2) .0302(5) Uani d D 1 . . O H11A .811(3) .328(3) .146(3) .050(13) Uiso d D 1 . . H H11B .738(3) .413(3) .122(3) .073(16) Uiso d D 1 . . H O12 .6545(2) .4093(2) .3430(2) .0307(5) Uani d D 1 . . O H12A .649(4) .404(4) .405(2) .074(17) Uiso d D 1 . . H H12B .705(3) .460(3) .352(4) .090(18) Uiso d D 1 . . H O13 .5113(2) .3514(2) .1254(2) .0339(6) Uani d D 1 . . O H13A .483(3) .413(2) .144(3) .046(12) Uiso d D 1 . . H H13B .463(2) .332(3) .069(2) .036(11) Uiso d D 1 . . H O21 .6348(2) .0964(2) .6030(2) .0260(5) Uani d D 1 . . O H21A .621(4) .112(5) .540(2) .10(2) Uiso d D 1 . . H H21B .692(3) .060(4) .620(4) .090(19) Uiso d D 1 . . H O22 .5595(2) .1230(2) .8046(2) .0284(5) Uani d D 1 . . O H22A .549(3) .056(2) .784(3) .055(14) Uiso d D 1 . . H H22B .561(3) .128(3) .8665(18) .038(12) Uiso d D 1 . . H O23 .8013(2) .1748(2) .8042(2) .0296(5) Uani d D 1 . . O H23A .855(2) .217(3) .825(3) .046(13) Uiso d D 1 . . H H23B .807(4) .124(3) .848(3) .09(2) Uiso d D 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 In1 .02074(12) .01679(11) .01607(13) .00077(8) .00238(9) -.00055(8) In2 .02165(12) .01684(11) .01670(13) -.00006(8) .00417(9) .00023(8) Cl11 .0287(4) .0322(4) .0278(4) .0052(3) -.0056(3) .0028(4) Cl12 .0350(4) .0252(4) .0197(4) .0021(3) .0026(3) -.0065(3) Cl13 .0274(4) .0289(4) .0229(4) -.0043(3) .0081(3) -.0005(3) Cl21 .0313(4) .0227(4) .0218(4) -.0014(3) .0067(3) -.0048(3) Cl22 .0358(4) .0276(4) .0239(4) -.0081(3) .0098(4) .0025(3) Cl23 .0248(4) .0375(4) .0243(4) .0065(3) .0032(3) .0033(4) O11 .0309(13) .0273(12) .0353(15) .0023(10) .0145(12) .0085(12) O12 .0471(15) .0214(12) .0237(14) -.0064(11) .0106(12) -.0073(10) O13 .0349(14) .0298(13) .0255(14) .0143(11) -.0083(12) -.0044(11) O21 .0315(14) .0234(12) .0213(13) .0033(10) .0051(11) -.0018(10) O22 .0403(14) .0245(13) .0226(14) -.0052(10) .0130(11) -.0001(11) O23 .0250(13) .0274(13) .0318(14) .0005(10) .0014(11) .0026(12) loop_ _atom_type_symbol _atom_type_description _atom_type_scat_dispersion_real _atom_type_scat_dispersion_imag _atom_type_scat_source O O 0.0106 0.0060 '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' Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4' In In -0.7276 1.3100 '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 _geom_angle_publ_flag O12 In1 O11 81.26(10) y O12 In1 O13 77.72(9) y O11 In1 O13 83.13(10) y O12 In1 Cl12 163.54(7) y O11 In1 Cl12 93.16(7) y O13 In1 Cl12 86.27(7) y O12 In1 Cl11 95.81(7) y O11 In1 Cl11 88.22(7) y O13 In1 Cl11 169.86(7) y Cl12 In1 Cl11 99.50(3) y O12 In1 Cl13 87.82(7) y O11 In1 Cl13 168.82(7) y O13 In1 Cl13 92.27(7) y Cl12 In1 Cl13 96.71(3) y Cl11 In1 Cl13 95.29(3) y O22 In2 O21 81.08(9) y O22 In2 O23 83.96(10) y O21 In2 O23 77.71(9) y O22 In2 Cl23 90.42(7) y O21 In2 Cl23 87.34(7) y O23 In2 Cl23 164.66(7) y O22 In2 Cl22 170.13(7) y O21 In2 Cl22 92.55(6) y O23 In2 Cl22 87.32(7) y Cl23 In2 Cl22 96.85(3) y O22 In2 Cl21 87.52(7) y O21 In2 Cl21 164.26(7) y O23 In2 Cl21 90.39(7) y Cl23 In2 Cl21 103.65(3) y Cl22 In2 Cl21 97.20(3) y 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 In1 O12 . 2.191(2) y In1 O11 . 2.207(2) y In1 O13 . 2.217(2) y In1 Cl12 . 2.4232(8) y In1 Cl11 . 2.4358(8) y In1 Cl13 . 2.4662(7) y In2 O22 . 2.205(2) y In2 O21 . 2.223(2) y In2 O23 . 2.224(2) y In2 Cl23 . 2.4203(8) y In2 Cl22 . 2.4403(7) y In2 Cl21 . 2.4568(7) y loop_ _geom_hbond_atom_site_label_D _geom_hbond_atom_site_label_H _geom_hbond_atom_site_label_A _geom_hbond_site_symmetry_A _geom_hbond_distance_DH _geom_hbond_distance_HA _geom_hbond_distance_DA _geom_hbond_angle_DHA O11 H11A Cl23 4_665 0.785(18) 2.379(19) 3.157(3) 171(3) O11 H11B Cl11 2_655 0.779(19) 2.67(3) 3.260(3) 134(4) O12 H12A Cl22 . 0.786(19) 2.42(3) 3.129(3) 150(4) O12 H12B Cl12 2_655 0.79(2) 2.43(2) 3.210(3) 167(4) O13 H13A Cl21 3_666 0.795(18) 2.46(2) 3.208(2) 158(3) O13 H13B Cl11 4_565 0.781(18) 2.48(2) 3.214(3) 158(3) O21 H21A Cl13 . 0.75(2) 2.42(2) 3.149(3) 164(5) O21 H21B Cl21 2_646 0.762(19) 2.48(2) 3.220(2) 164(5) O22 H22A Cl13 3_656 0.750(19) 2.56(2) 3.285(3) 164(4) O22 H22B Cl12 1_556 0.751(19) 2.56(2) 3.283(3) 161(4) O23 H23A Cl13 4_666 0.765(19) 2.50(2) 3.242(3) 165(4) O23 H23B Cl22 2_646 0.75(2) 2.58(3) 3.236(3) 147(4)