#------------------------------------------------------------------------------
#$Date: 2011-09-10 04:16:28 +0100 (Sat, 10 Sep 2011) $
#$Revision: 25271 $
#$URL: svn://www.crystallography.net/cod/cif/2/2009107.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, D. R.'
'Errington, W.'
'Willey, G. R.'
_publ_section_title
;
 <i>fac</i>-Triaquatrichloroindium(III)
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1746
_journal_page_last               1748
_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)
_[local]_cod_data_source_file    cf1325.cif
_[local]_cod_data_source_block   buin
_[local]_cod_cif_authors_sg_H-M  'P 21/n'
_cod_database_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_type_symbol
In1 0.65514(2) 0.23959(2) 0.24049(2) 0.01855(7) Uani d . 1 In
In2 0.63181(2) 0.26402(2) 0.71172(2) 0.01874(7) Uani d . 1 In
Cl11 0.83326(7) 0.15079(7) 0.36946(7) 0.03266(19) Uani d . 1 Cl
Cl12 0.62073(7) 0.08947(7) 0.08396(7) 0.02783(18) Uani d . 1 Cl
Cl13 0.52416(6) 0.14110(7) 0.33731(7) 0.02628(17) Uani d . 1 Cl
Cl21 0.64994(6) 0.40740(7) 0.87446(7) 0.02554(17) Uani d . 1 Cl
Cl22 0.73829(7) 0.39334(7) 0.61140(7) 0.02891(18) Uani d . 1 Cl
Cl23 0.43871(6) 0.30751(8) 0.58456(7) 0.02978(18) Uani d . 1 Cl
O11 0.7646(2) 0.3621(2) 0.1688(2) 0.0302(5) Uani d D 1 O
H11A 0.811(3) 0.328(3) 0.146(3) 0.050(13) Uiso d D 1 H
H11B 0.738(3) 0.413(3) 0.122(3) 0.073(16) Uiso d D 1 H
O12 0.6545(2) 0.4093(2) 0.3430(2) 0.0307(5) Uani d D 1 O
H12A 0.649(4) 0.404(4) 0.405(2) 0.074(17) Uiso d D 1 H
H12B 0.705(3) 0.460(3) 0.352(4) 0.090(18) Uiso d D 1 H
O13 0.5113(2) 0.3514(2) 0.1254(2) 0.0339(6) Uani d D 1 O
H13A 0.483(3) 0.413(2) 0.144(3) 0.046(12) Uiso d D 1 H
H13B 0.463(2) 0.332(3) 0.069(2) 0.036(11) Uiso d D 1 H
O21 0.6348(2) 0.0964(2) 0.6030(2) 0.0260(5) Uani d D 1 O
H21A 0.621(4) 0.112(5) 0.540(2) 0.10(2) Uiso d D 1 H
H21B 0.692(3) 0.060(4) 0.620(4) 0.090(19) Uiso d D 1 H
O22 0.5595(2) 0.1230(2) 0.8046(2) 0.0284(5) Uani d D 1 O
H22A 0.549(3) 0.056(2) 0.784(3) 0.055(14) Uiso d D 1 H
H22B 0.561(3) 0.128(3) 0.8665(18) 0.038(12) Uiso d D 1 H
O23 0.8013(2) 0.1748(2) 0.8042(2) 0.0296(5) Uani d D 1 O
H23A 0.855(2) 0.217(3) 0.825(3) 0.046(13) Uiso d D 1 H
H23B 0.807(4) 0.124(3) 0.848(3) 0.09(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 0.02074(12) 0.01679(11) 0.01607(13) 0.00077(8) 0.00238(9) -0.00055(8)
In2 0.02165(12) 0.01684(11) 0.01670(13) -0.00006(8) 0.00417(9) 0.00023(8)
Cl11 0.0287(4) 0.0322(4) 0.0278(4) 0.0052(3) -0.0056(3) 0.0028(4)
Cl12 0.0350(4) 0.0252(4) 0.0197(4) 0.0021(3) 0.0026(3) -0.0065(3)
Cl13 0.0274(4) 0.0289(4) 0.0229(4) -0.0043(3) 0.0081(3) -0.0005(3)
Cl21 0.0313(4) 0.0227(4) 0.0218(4) -0.0014(3) 0.0067(3) -0.0048(3)
Cl22 0.0358(4) 0.0276(4) 0.0239(4) -0.0081(3) 0.0098(4) 0.0025(3)
Cl23 0.0248(4) 0.0375(4) 0.0243(4) 0.0065(3) 0.0032(3) 0.0033(4)
O11 0.0309(13) 0.0273(12) 0.0353(15) 0.0023(10) 0.0145(12) 0.0085(12)
O12 0.0471(15) 0.0214(12) 0.0237(14) -0.0064(11) 0.0106(12) -0.0073(10)
O13 0.0349(14) 0.0298(13) 0.0255(14) 0.0143(11) -0.0083(12) -0.0044(11)
O21 0.0315(14) 0.0234(12) 0.0213(13) 0.0033(10) 0.0051(11) -0.0018(10)
O22 0.0403(14) 0.0245(13) 0.0226(14) -0.0052(10) 0.0130(11) -0.0001(11)
O23 0.0250(13) 0.0274(13) 0.0318(14) 0.0005(10) 0.0014(11) 0.0026(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_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)