##############################################################################
###                                                                        ###
###        Electronic paper (Acta Crystallographica Section E)             ###
###                                                                        ###
##############################################################################
#                                                                            #
# This CIF contains the data in a paper accepted for publication in Acta     #
# Crystallographica Section E. It conforms to the requirements of Notes      #
# for Authors for Section E, and has been peer reviewed under the auspices   #
# of the IUCr Commission on Journals.                                        #
#                                                                            #
# Full details of the Crystallographic Information File format               #
# are given in the paper "The Crystallographic Information File (CIF):       #
# a New Standard Archive File for Crystallography" by S. R. Hall, F. H.      #
# Allen and I. D. Brown [Acta Cryst. (1991), A47, 655-685].                  #
#                                                                            #
# The current version of the core CIF dictionary is obtainable from          #
# ftp://ftp.iucr.org/pub/cif_core.dic. The current version number is 2.1.    #
#                                                                            #
# Software is freely available for graphical display of the structure(s) in  #
# this CIF.  For information consult the CIF home page http://www.iucr.org/  #
# cif/home.html                                                              #
#                                                                            #
#            Copyright International Union of Crystallography                #
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##############################################################################
                                             
data_I
_audit_creation_method     SHELXL-97
_chemical_name_systematic
;
Aquadichloro(η₅-pentamethylcyclopentadienyl)iridium(III)
;
_chemical_name_common     ?
_chemical_formula_moiety     'C10 H17 Cl2 Ir O'
_chemical_formula_sum     'C10 H17 Cl2 Ir O'
_chemical_formula_iupac     '[Ir (C10 H15) Cl2 (H2 O)]'
_chemical_formula_weight     416.34
_chemical_melting_point     ?
_symmetry_cell_setting     Monoclinic
_symmetry_space_group_name_H-M     'P 21/c'
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'
_cell_length_a     8.723(5)
_cell_length_b     7.853(5)
_cell_length_c     19.591(12)
_cell_angle_alpha     90.00
_cell_angle_beta     101.662(8)
_cell_angle_gamma     90.00
_cell_volume     1314.3(14)
_cell_formula_units_Z     4
_cell_measurement_reflns_used     924
_cell_measurement_theta_min     2.802
_cell_measurement_theta_max     27.095
_cell_measurement_temperature     293(2)
_exptl_crystal_description     block
_exptl_crystal_colour     red
_exptl_crystal_size_max     0.12
_exptl_crystal_size_mid     0.11
_exptl_crystal_size_min     0.10
_exptl_crystal_density_diffrn     2.104
_exptl_crystal_density_meas     ?
_exptl_crystal_density_method     'not measured'
_exptl_crystal_F_000     784
_exptl_absorpt_coefficient_mu     10.534
_exptl_absorpt_correction_type     multi-scan
_exptl_absorpt_process_details     '(SADABS; Bruker, 1998)'
_exptl_absorpt_correction_T_min     0.3646
_exptl_absorpt_correction_T_max     0.4189
_exptl_special_details
;
;
_diffrn_ambient_temperature     293(2)
_diffrn_radiation_type     MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_source     'fine-focus sealed tube'
_diffrn_radiation_monochromator     graphite
_diffrn_measurement_device_type     'Bruker SMART CCD area-detector'
_diffrn_measurement_method     'φ and ω'
_diffrn_detector_area_resol_mean     ?
_diffrn_reflns_number     5235
_diffrn_reflns_av_R_equivalents     0.0240
_diffrn_reflns_av_sigmaI/netI     0.0320
_diffrn_reflns_theta_min     2.12
_diffrn_reflns_theta_max     25.00
_diffrn_reflns_theta_full     25.00
_diffrn_measured_fraction_theta_max     0.993
_diffrn_measured_fraction_theta_full     0.993
_diffrn_reflns_limit_h_min     -10
_diffrn_reflns_limit_h_max     6
_diffrn_reflns_limit_k_min     -8
_diffrn_reflns_limit_k_max     9
_diffrn_reflns_limit_l_min     -22
_diffrn_reflns_limit_l_max     23
_diffrn_standards_number     0
_diffrn_standards_interval_count     ?
_diffrn_standards_interval_time     ?
_diffrn_standards_decay_%     0
_refine_special_details
;
 Refinement of F² against ALL reflections.  The weighted R-factor wR and
 goodness of fit S are based on F², conventional R-factors R are based
 on F, with F set to zero for negative F². The threshold expression of
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is
 not relevant to the choice of reflections for refinement.  R-factors based
 on F² are statistically about twice as large as those based on F, and R-
 factors based on ALL data will be even larger.
;
_reflns_number_total     2303
_reflns_number_gt     2095
_reflns_threshold_expression     I>2σ(I)
_refine_ls_structure_factor_coef     Fsqd
_refine_ls_matrix_type     full
_refine_ls_R_factor_all     0.0423
_refine_ls_R_factor_gt     0.0371
_refine_ls_wR_factor_gt     0.0818
_refine_ls_wR_factor_ref     0.0834
_refine_ls_goodness_of_fit_ref     1.258
_refine_ls_restrained_S_all     1.258
_refine_ls_number_reflns     2303
_refine_ls_number_parameters     132
_refine_ls_number_restraints     0
_refine_ls_hydrogen_treatment     constr
_refine_ls_weighting_scheme     calc
_refine_ls_weighting_details
       'calc w=1/[σ²(Fo²)+(13.7468P)²+14.5636P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_hydrogens     geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary     difmap
_refine_ls_shift/su_max     0.000
_refine_ls_shift/su_mean     0.000
_refine_diff_density_max     1.365
_refine_diff_density_min     -1.423
_refine_ls_extinction_method     none
_refine_ls_extinction_coef     ?
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'
    'Cl' 'Cl' 0.1484 0.1585
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
    'Ir' 'Ir' -1.4442 7.9887
                         'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
_computing_data_collection     'SMART (Bruker, 1998)'
_computing_cell_refinement     SMART
_computing_data_reduction     'SAINT-Plus (Bruker, 1998)'
_computing_structure_solution     'SHELXS97 (Sheldrick, 1997)'
_computing_structure_refinement     'SHELXL97 (Sheldrick, 1997)'
_computing_molecular_graphics     'SHELXTL (Bruker, 1998)'
_computing_publication_material     SHELXTL
loop_
    _atom_site_type_symbol
    _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
    Ir Ir1 0.20461(4) 0.05916(4) 0.399382(18) 0.03113(13) Uani d . 1 . .
    Cl Cl4 0.3950(3) -0.1625(3) 0.39442(15) 0.0517(7) Uani d . 1 . .
    Cl Cl5 0.0117(3) -0.1604(3) 0.40498(14) 0.0474(6) Uani d . 1 . .
    O O1 0.2651(10) 0.0112(11) 0.5099(4) 0.068(2) Uani d . 1 . .
    H H1A 0.1935 -0.0375 0.4805 0.081 Uiso d R 1 . .
    H H1B 0.3391 0.0666 0.5352 0.081 Uiso d R 1 . .
    C C3 0.2144(12) 0.3282(11) 0.4063(5) 0.035(2) Uani d . 1 . .
    C C4 0.2611(16) 0.4270(15) 0.4729(6) 0.060(3) Uani d . 1 . .
    H H4A 0.2688 0.5457 0.4624 0.090 Uiso calc R 1 . .
    H H4B 0.3606 0.3869 0.4980 0.090 Uiso calc R 1 . .
    H H4C 0.1837 0.4117 0.5010 0.090 Uiso calc R 1 . .
    C C5 0.0648(12) 0.1908(12) 0.3109(4) 0.037(2) Uani d . 1 . .
    C C6 0.0592(12) 0.2786(11) 0.3769(5) 0.036(2) Uani d . 1 . .
    C C7 0.3158(12) 0.2720(13) 0.3636(5) 0.040(2) Uani d . 1 . .
    C C8 0.2224(13) 0.1879(13) 0.3039(5) 0.040(2) Uani d . 1 . .
    C C9 -0.0730(15) 0.1203(15) 0.2619(6) 0.062(3) Uani d . 1 . .
    H H9A -0.1244 0.2099 0.2326 0.093 Uiso calc R 1 . .
    H H9B -0.1446 0.0718 0.2879 0.093 Uiso calc R 1 . .
    H H9C -0.0392 0.0338 0.2337 0.093 Uiso calc R 1 . .
    C C10 0.4871(14) 0.312(2) 0.3723(7) 0.075(4) Uani d . 1 . .
    H H10A 0.4996 0.4174 0.3489 0.113 Uiso calc R 1 . .
    H H10B 0.5385 0.2223 0.3526 0.113 Uiso calc R 1 . .
    H H10C 0.5325 0.3233 0.4210 0.113 Uiso calc R 1 . .
    C C11 0.2847(17) 0.1157(18) 0.2445(6) 0.069(4) Uani d . 1 . .
    H H11A 0.2037 0.0523 0.2147 0.103 Uiso calc R 1 . .
    H H11B 0.3711 0.0415 0.2622 0.103 Uiso calc R 1 . .
    H H11C 0.3193 0.2066 0.2186 0.103 Uiso calc R 1 . .
    C C12 -0.0845(15) 0.3186(17) 0.4029(6) 0.062(3) Uani d . 1 . .
    H H12A -0.0647 0.3044 0.4526 0.093 Uiso calc R 1 . .
    H H12B -0.1670 0.2431 0.3817 0.093 Uiso calc R 1 . .
    H H12C -0.1150 0.4341 0.3913 0.093 Uiso calc R 1 . .
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
    Ir1 0.0359(2) 0.02371(19) 0.0320(2) 0.00030(18) 0.00266(14) 0.00026(17)
    Cl4 0.0477(15) 0.0376(15) 0.0672(18) 0.0110(12) 0.0054(13) -0.0030(13)
    Cl5 0.0493(15) 0.0388(15) 0.0536(15) -0.0092(12) 0.0088(12) 0.0012(12)
    O1 0.078(6) 0.065(6) 0.051(5) -0.012(5) -0.009(4) 0.009(4)
    C3 0.046(6) 0.022(4) 0.034(5) 0.002(4) 0.003(4) 0.010(4)
    C4 0.086(9) 0.034(6) 0.056(7) 0.007(6) 0.004(6) -0.012(6)
    C5 0.053(6) 0.026(5) 0.027(4) 0.001(4) -0.003(4) 0.010(4)
    C6 0.043(6) 0.019(5) 0.044(5) 0.005(4) 0.006(4) 0.011(4)
    C7 0.046(6) 0.034(6) 0.040(5) -0.003(5) 0.007(5) 0.009(5)
    C8 0.058(7) 0.034(5) 0.033(5) 0.009(5) 0.015(5) 0.008(4)
    C9 0.069(8) 0.048(7) 0.056(7) -0.007(6) -0.018(6) 0.003(6)
    C10 0.049(7) 0.097(11) 0.077(9) -0.007(8) 0.006(7) 0.036(9)
    C11 0.096(10) 0.069(9) 0.047(7) 0.018(8) 0.028(7) 0.004(6)
    C12 0.075(9) 0.055(8) 0.060(7) 0.028(7) 0.021(6) 0.024(6)
_geom_special_details
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
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
    Ir1 C3 . 2.118(9) ?
    Ir1 C7 . 2.122(10) ?
    Ir1 C6 . 2.132(9) ?
    Ir1 O1 . 2.156(8) y
    Ir1 C8 . 2.159(9) ?
    Ir1 C5 . 2.169(9) ?
    Ir1 Cl4 . 2.421(3) y
    Ir1 Cl5 . 2.428(3) y
    Ir1 H1A . 1.7822 ?
    O1 H1A . 0.8501 ?
    O1 H1B . 0.8500 ?
    C3 C7 . 1.407(14) ?
    C3 C6 . 1.414(14) ?
    C3 C4 . 1.502(14) ?
    C4 H4A . 0.9600 ?
    C4 H4B . 0.9600 ?
    C4 H4C . 0.9600 ?
    C5 C8 . 1.409(14) ?
    C5 C6 . 1.474(13) ?
    C5 C9 . 1.486(14) ?
    C6 C12 . 1.479(15) ?
    C7 C8 . 1.442(14) ?
    C7 C10 . 1.503(15) ?
    C8 C11 . 1.492(14) ?
    C9 H9A . 0.9600 ?
    C9 H9B . 0.9600 ?
    C9 H9C . 0.9600 ?
    C10 H10A . 0.9600 ?
    C10 H10B . 0.9600 ?
    C10 H10C . 0.9600 ?
    C11 H11A . 0.9600 ?
    C11 H11B . 0.9600 ?
    C11 H11C . 0.9600 ?
    C12 H12A . 0.9600 ?
    C12 H12B . 0.9600 ?
    C12 H12C . 0.9600 ?
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
    C3 Ir1 C7 . . 38.8(4) ?
    C3 Ir1 C6 . . 38.9(4) ?
    C7 Ir1 C6 . . 65.6(4) ?
    C3 Ir1 O1 . . 96.4(3) ?
    C7 Ir1 O1 . . 115.7(4) ?
    C6 Ir1 O1 . . 111.3(4) ?
    C3 Ir1 C8 . . 65.1(4) ?
    C7 Ir1 C8 . . 39.4(4) ?
    C6 Ir1 C8 . . 65.6(4) ?
    O1 Ir1 C8 . . 155.0(4) ?
    C3 Ir1 C5 . . 65.5(4) ?
    C7 Ir1 C5 . . 65.2(4) ?
    C6 Ir1 C5 . . 40.1(4) ?
    O1 Ir1 C5 . . 150.4(4) ?
    C8 Ir1 C5 . . 38.0(4) ?
    C3 Ir1 Cl4 . . 134.5(3) ?
    C7 Ir1 Cl4 . . 100.9(3) ?
    C6 Ir1 Cl4 . . 163.1(3) ?
    O1 Ir1 Cl4 . . 83.3(3) y
    C8 Ir1 Cl4 . . 97.6(3) ?
    C5 Ir1 Cl4 . . 126.2(3) ?
    C3 Ir1 Cl5 . . 136.5(3) ?
    C7 Ir1 Cl5 . . 160.4(3) ?
    C6 Ir1 Cl5 . . 101.2(3) ?
    O1 Ir1 Cl5 . . 82.0(2) y
    C8 Ir1 Cl5 . . 122.9(3) ?
    C5 Ir1 Cl5 . . 95.3(3) ?
    Cl4 Ir1 Cl5 . . 88.76(10) y
    C3 Ir1 H1A . . 112.1 ?
    C7 Ir1 H1A . . 137.9 ?
    C6 Ir1 H1A . . 113.0 ?
    O1 Ir1 H1A . . 22.5 ?
    C8 Ir1 H1A . . 177.1 ?
    C5 Ir1 H1A . . 142.4 ?
    Cl4 Ir1 H1A . . 83.8 ?
    Cl5 Ir1 H1A . . 59.6 ?
    Ir1 O1 H1A . . 53.2 ?
    Ir1 O1 H1B . . 120.0 ?
    H1A O1 H1B . . 173.2 ?
    C7 C3 C6 . . 109.6(9) ?
    C7 C3 C4 . . 125.9(10) ?
    C6 C3 C4 . . 124.5(10) ?
    C7 C3 Ir1 . . 70.8(6) ?
    C6 C3 Ir1 . . 71.1(5) ?
    C4 C3 Ir1 . . 124.9(7) ?
    C3 C4 H4A . . 109.5 ?
    C3 C4 H4B . . 109.5 ?
    H4A C4 H4B . . 109.5 ?
    C3 C4 H4C . . 109.5 ?
    H4A C4 H4C . . 109.5 ?
    H4B C4 H4C . . 109.5 ?
    C8 C5 C6 . . 107.4(8) ?
    C8 C5 C9 . . 127.5(10) ?
    C6 C5 C9 . . 125.1(10) ?
    C8 C5 Ir1 . . 70.6(5) ?
    C6 C5 Ir1 . . 68.6(5) ?
    C9 C5 Ir1 . . 126.1(7) ?
    C3 C6 C5 . . 106.7(9) ?
    C3 C6 C12 . . 127.5(10) ?
    C5 C6 C12 . . 125.6(10) ?
    C3 C6 Ir1 . . 70.0(5) ?
    C5 C6 Ir1 . . 71.3(5) ?
    C12 C6 Ir1 . . 127.6(7) ?
    C3 C7 C8 . . 107.8(9) ?
    C3 C7 C10 . . 126.6(10) ?
    C8 C7 C10 . . 125.1(10) ?
    C3 C7 Ir1 . . 70.5(5) ?
    C8 C7 Ir1 . . 71.7(6) ?
    C10 C7 Ir1 . . 129.7(8) ?
    C5 C8 C7 . . 108.4(8) ?
    C5 C8 C11 . . 126.8(10) ?
    C7 C8 C11 . . 124.8(11) ?
    C5 C8 Ir1 . . 71.4(5) ?
    C7 C8 Ir1 . . 68.9(5) ?
    C11 C8 Ir1 . . 126.8(8) ?
    C5 C9 H9A . . 109.5 ?
    C5 C9 H9B . . 109.5 ?
    H9A C9 H9B . . 109.5 ?
    C5 C9 H9C . . 109.5 ?
    H9A C9 H9C . . 109.5 ?
    H9B C9 H9C . . 109.5 ?
    C7 C10 H10A . . 109.5 ?
    C7 C10 H10B . . 109.5 ?
    H10A C10 H10B . . 109.5 ?
    C7 C10 H10C . . 109.5 ?
    H10A C10 H10C . . 109.5 ?
    H10B C10 H10C . . 109.5 ?
    C8 C11 H11A . . 109.5 ?
    C8 C11 H11B . . 109.5 ?
    H11A C11 H11B . . 109.5 ?
    C8 C11 H11C . . 109.5 ?
    H11A C11 H11C . . 109.5 ?
    H11B C11 H11C . . 109.5 ?
    C6 C12 H12A . . 109.5 ?
    C6 C12 H12B . . 109.5 ?
    H12A C12 H12B . . 109.5 ?
    C6 C12 H12C . . 109.5 ?
    H12A C12 H12C . . 109.5 ?
    H12B C12 H12C . . 109.5 ?
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
    O1 H1A Cl5 . 0.85 2.17 3.015(9) 179.5
    O1 H1B Cl4 3_656 0.85 2.56 3.387(9) 164.4
data_global
_journal_data_validation_number     ?
_journal_date_recd_electronic     2006-07-14
_journal_date_accepted     2006-09-01
_journal_name_full     'Acta Crystallographica, Section E'
_journal_year     2006
_journal_volume     62
_journal_issue     10
_journal_page_first     m2524
_journal_page_last     m2525
_journal_paper_category     EM
_journal_coeditor_code     BV2032
_publ_contact_author
;
      Ma, Li
      School of Chemistry and Chemical Engineering
      Henan University of Technology
      Zhengzhou, 450052
      P. R. China
;
_publ_contact_author_email     mamarry@haut.edu.cn
_publ_contact_author_fax     '86-371-67789524'
_publ_contact_author_phone     '86-371-67789939'
_publ_section_title
;
Aquadichloro(η₅-pentamethylcyclopentadienyl)iridium(III)
;
loop_
    _publ_author_name
    _publ_author_address
    'Li Ma'
;
School of Chemistry and Chemical Engineering
Henan University of Technology
Zhengzhou 450052
People's Republic of China
;
    'Wen-Jie Zhao'
;
School of Chemistry and Chemical Engineering
Henan University of Technology
Zhengzhou 450052
People's Republic of China
;
    'Kui Lu'
;
School of Chemistry and Chemical Engineering
Henan University of Technology
Zhengzhou 450052
People's Republic of China
;
