#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:06:01 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178490 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/01/4060181.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4060181
_journal_name_full               Organometallics
_journal_year                    2005
_chemical_formula_sum            'C22 H36 Al Cl2 Y'
_chemical_formula_weight         487.30
_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'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 103.951(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.4245(12)
_cell_length_b                   12.8985(15)
_cell_length_c                   18.323(2)
_cell_measurement_temperature    163(2)
_cell_volume                     2391.0(5)
_diffrn_ambient_temperature      163(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0253
_diffrn_reflns_av_sigmaI/netI    0.0198
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            24484
_diffrn_reflns_theta_max         28.29
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    2.704
_exptl_absorpt_correction_T_max  0.5513
_exptl_absorpt_correction_T_min  0.4110
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_density_diffrn    1.354
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1016
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.25
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.071
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     355
_refine_ls_number_reflns         5750
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.071
_refine_ls_R_factor_all          0.0317
_refine_ls_R_factor_gt           0.0268
_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/[σ²(Fo²)+(0.0362P)²+2.1964P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0705
_refine_ls_wR_factor_ref         0.0730
_reflns_number_gt                5201
_reflns_number_total             5750
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4060181
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_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Y1 Y 0.352444(16) 0.229527(13) 0.075682(9) 0.01181(6) Uani 1 1 d . . .
Al1 Al 0.52457(6) 0.27843(5) -0.07679(3) 0.02000(13) Uani 1 1 d . . .
Cl1 Cl 0.49731(5) 0.13433(3) -0.01211(3) 0.01851(10) Uani 1 1 d . . .
Cl2 Cl 0.41104(5) 0.38250(3) -0.01564(3) 0.01929(10) Uani 1 1 d . . .
C1 C 0.56408(19) 0.17526(16) 0.18108(10) 0.0202(4) Uani 1 1 d . . .
C2 C 0.45517(19) 0.16709(15) 0.21468(10) 0.0183(4) Uani 1 1 d . . .
C3 C 0.40622(19) 0.26873(15) 0.22125(10) 0.0176(4) Uani 1 1 d . . .
C4 C 0.48285(19) 0.33899(15) 0.18969(10) 0.0173(4) Uani 1 1 d . . .
C5 C 0.58167(19) 0.28128(15) 0.16587(11) 0.0186(4) Uani 1 1 d . . .
C6 C 0.6518(3) 0.0863(2) 0.17147(14) 0.0327(5) Uani 1 1 d . . .
C7 C 0.4152(3) 0.06763(17) 0.24676(13) 0.0289(5) Uani 1 1 d . . .
C8 C 0.3107(2) 0.3005(2) 0.26670(12) 0.0275(5) Uani 1 1 d . . .
C9 C 0.4708(3) 0.45525(16) 0.18783(13) 0.0277(5) Uani 1 1 d . . .
C10 C 0.6927(2) 0.3267(2) 0.13727(13) 0.0308(5) Uani 1 1 d . . .
C11 C 0.15019(18) 0.16972(16) -0.03294(10) 0.0180(4) Uani 1 1 d . . .
C12 C 0.15671(18) 0.10081(15) 0.02856(11) 0.0170(4) Uani 1 1 d . . .
C13 C 0.12242(18) 0.15757(15) 0.08747(10) 0.0170(4) Uani 1 1 d . . .
C14 C 0.09879(18) 0.26224(15) 0.06340(11) 0.0181(4) Uani 1 1 d . . .
C15 C 0.11473(19) 0.26921(15) -0.01133(11) 0.0190(4) Uani 1 1 d . . .
C16 C 0.1620(2) 0.1391(2) -0.11036(12) 0.0291(5) Uani 1 1 d . . .
C17 C 0.1842(2) -0.01362(16) 0.02855(14) 0.0260(4) Uani 1 1 d . . .
C18 C 0.0871(2) 0.1091(2) 0.15453(13) 0.0274(5) Uani 1 1 d . . .
C19 C 0.0473(2) 0.34822(19) 0.10434(15) 0.0295(5) Uani 1 1 d . . .
C20 C 0.0826(2) 0.3633(2) -0.06025(15) 0.0329(5) Uani 1 1 d . . .
C21 C 0.71231(18) 0.32023(17) -0.05630(11) 0.0204(4) Uani 1 1 d . . .
H21A H 0.7479 0.3275 -0.0019 0.031 Uiso 1 1 calc R . .
H21B H 0.7195 0.3867 -0.0810 0.031 Uiso 1 1 calc R . .
H21C H 0.7626 0.2673 -0.0759 0.031 Uiso 1 1 calc R . .
C22 C 0.43102(19) 0.25917(15) -0.18401(9) 0.0168(4) Uani 1 1 d . . .
H22A H 0.3393 0.2387 -0.1873 0.025 Uiso 1 1 calc R . .
H22B H 0.4754 0.2050 -0.2063 0.025 Uiso 1 1 calc R . .
H22C H 0.4323 0.3244 -0.2113 0.025 Uiso 1 1 calc R . .
H6A H 0.600(3) 0.024(2) 0.1507(17) 0.045(8) Uiso 1 1 d . . .
H6B H 0.709(4) 0.068(3) 0.218(2) 0.063(10) Uiso 1 1 d . . .
H6C H 0.708(3) 0.102(3) 0.140(2) 0.057(10) Uiso 1 1 d . . .
H7A H 0.488(3) 0.036(2) 0.2822(15) 0.033(7) Uiso 1 1 d . . .
H7B H 0.388(3) 0.015(2) 0.2065(16) 0.034(7) Uiso 1 1 d . . .
H7C H 0.345(4) 0.077(3) 0.275(2) 0.062(10) Uiso 1 1 d . . .
H8A H 0.244(4) 0.249(3) 0.265(2) 0.061(10) Uiso 1 1 d . . .
H8B H 0.360(3) 0.321(3) 0.3173(19) 0.057(10) Uiso 1 1 d . . .
H8C H 0.252(4) 0.361(3) 0.245(2) 0.065(11) Uiso 1 1 d . . .
H9A H 0.377(3) 0.479(2) 0.1864(15) 0.035(7) Uiso 1 1 d . . .
H9B H 0.497(3) 0.486(3) 0.1449(19) 0.052(9) Uiso 1 1 d . . .
H9C H 0.518(4) 0.482(3) 0.230(2) 0.070(11) Uiso 1 1 d . . .
H10A H 0.666(3) 0.384(2) 0.1076(17) 0.038(8) Uiso 1 1 d . . .
H10B H 0.727(3) 0.274(2) 0.108(2) 0.049(9) Uiso 1 1 d . . .
H10C H 0.756(3) 0.351(2) 0.1768(18) 0.047(9) Uiso 1 1 d . . .
H16A H 0.235(4) 0.099(3) -0.1106(19) 0.059(10) Uiso 1 1 d . . .
H16B H 0.081(3) 0.098(3) -0.1370(18) 0.055(9) Uiso 1 1 d . . .
H16C H 0.162(4) 0.197(3) -0.142(2) 0.072(12) Uiso 1 1 d . . .
H17A H 0.229(3) -0.032(2) -0.0104(18) 0.050(9) Uiso 1 1 d . . .
H17B H 0.244(3) -0.039(3) 0.0718(19) 0.057(10) Uiso 1 1 d . . .
H17C H 0.102(3) -0.061(3) 0.0182(18) 0.057(10) Uiso 1 1 d . . .
H18A H -0.005(3) 0.097(2) 0.1450(16) 0.040(8) Uiso 1 1 d . . .
H18B H 0.107(3) 0.152(3) 0.197(2) 0.057(10) Uiso 1 1 d . . .
H18C H 0.137(3) 0.044(3) 0.1695(19) 0.058(10) Uiso 1 1 d . . .
H19A H 0.104(3) 0.408(3) 0.1123(18) 0.053(9) Uiso 1 1 d . . .
H19B H 0.042(3) 0.327(3) 0.1542(19) 0.051(9) Uiso 1 1 d . . .
H19C H -0.044(3) 0.370(2) 0.0740(18) 0.052(9) Uiso 1 1 d . . .
H20A H 0.118(3) 0.354(2) -0.1026(18) 0.043(8) Uiso 1 1 d . . .
H20B H 0.119(3) 0.430(3) -0.0314(18) 0.054(9) Uiso 1 1 d . . .
H20C H -0.018(4) 0.369(3) -0.082(2) 0.061(10) Uiso 1 1 d . . .
