#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/01/4060182.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_4060182
_journal_name_full               Organometallics
_journal_year                    2005
_chemical_formula_sum            'C24 H40 Al Cl2 Y'
_chemical_formula_weight         515.35
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                85.234(2)
_cell_angle_beta                 77.644(2)
_cell_angle_gamma                69.362(2)
_cell_formula_units_Z            2
_cell_length_a                   8.8505(10)
_cell_length_b                   9.5965(11)
_cell_length_c                   16.7001(19)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     1296.6(3)
_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  0.0171
_diffrn_reflns_av_sigmaI/netI    0.0175
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            15985
_diffrn_reflns_theta_max         28.28
_diffrn_reflns_theta_min         1.25
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    2.497
_exptl_absorpt_correction_T_max  0.6762
_exptl_absorpt_correction_T_min  0.3930
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.320
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             540
_exptl_crystal_size_max          0.46
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.17
_refine_ls_extinction_coef       0.0000(4)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     414
_refine_ls_number_reflns         6139
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0221
_refine_ls_R_factor_gt           0.0206
_refine_ls_shift/su_max          0.969
_refine_ls_shift/su_mean         0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0276P)²+0.5662P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0521
_refine_ls_wR_factor_ref         0.0530
_reflns_number_gt                5897
_reflns_number_total             6139
_reflns_threshold_expression     >2sigma(I)
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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               4060182
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
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 0.104881(14) 0.231843(12) 0.227728(7) 0.01183(4) Uani 1 1 d . . .
Al1 Al 0.21628(6) 0.34250(5) 0.40726(3) 0.02210(9) Uani 1 1 d . . .
Cl1 Cl -0.03059(4) 0.37111(4) 0.37545(2) 0.02171(7) Uani 1 1 d . . .
Cl2 Cl 0.37004(4) 0.19891(4) 0.29616(2) 0.01941(7) Uani 1 1 d . . .
C1 C 0.10977(17) -0.01526(14) 0.31016(8) 0.0167(2) Uani 1 1 d . . .
C2 C 0.21916(16) -0.06029(14) 0.23373(8) 0.0167(2) Uani 1 1 d . . .
C3 C 0.12431(17) -0.02432(14) 0.17139(8) 0.0175(3) Uani 1 1 d . . .
C4 C -0.04383(16) 0.04497(14) 0.20901(8) 0.0168(2) Uani 1 1 d . . .
C5 C -0.05221(16) 0.05113(15) 0.29468(8) 0.0172(3) Uani 1 1 d . . .
C6 C 0.1546(2) -0.04470(17) 0.39330(9) 0.0228(3) Uani 1 1 d . . .
C7 C 0.40139(19) -0.14370(17) 0.22057(11) 0.0250(3) Uani 1 1 d . . .
C8 C 0.1904(2) -0.07849(17) 0.08455(9) 0.0250(3) Uani 1 1 d . . .
C9 C -0.19238(19) 0.08090(18) 0.17041(10) 0.0246(3) Uani 1 1 d . . .
C10 C -0.20893(19) 0.10526(19) 0.35775(10) 0.0254(3) Uani 1 1 d . . .
C11 C 0.20528(18) 0.44307(16) 0.14457(9) 0.0214(3) Uani 1 1 d . . .
C12 C 0.22168(17) 0.33525(16) 0.08714(8) 0.0206(3) Uani 1 1 d . . .
C13 C 0.06141(18) 0.34286(15) 0.08128(8) 0.0196(3) Uani 1 1 d . . .
C14 C -0.05254(17) 0.44981(16) 0.13834(9) 0.0205(3) Uani 1 1 d . . .
C15 C 0.03620(19) 0.51406(15) 0.17614(9) 0.0211(3) Uani 1 1 d . . .
C16 C 0.3450(3) 0.4863(3) 0.15926(14) 0.0417(5) Uani 1 1 d . . .
C17 C 0.3841(2) 0.2417(2) 0.03678(13) 0.0416(5) Uani 1 1 d . . .
C18 C 0.0184(3) 0.2751(2) 0.01533(11) 0.0380(4) Uani 1 1 d . . .
C19 C -0.2368(2) 0.5029(3) 0.14783(16) 0.0432(5) Uani 1 1 d . . .
C20 C -0.0415(3) 0.64930(19) 0.23003(12) 0.0426(5) Uani 1 1 d . . .
C21 C 0.2384(3) 0.2272(2) 0.50878(10) 0.0324(4) Uani 1 1 d . . .
C22 C 0.3785(3) 0.2268(3) 0.54649(16) 0.0534(6) Uani 1 1 d . . .
C23 C 0.2598(2) 0.53120(18) 0.39438(10) 0.0270(3) Uani 1 1 d . . .
C24 C 0.4393(3) 0.5153(2) 0.37665(13) 0.0410(4) Uani 1 1 d . . .
H6A H 0.094(3) 0.036(2) 0.4287(13) 0.033(5) Uiso 1 1 d . . .
H6B H 0.263(3) -0.055(2) 0.3912(13) 0.037(5) Uiso 1 1 d . . .
H6C H 0.139(3) -0.138(3) 0.4182(13) 0.042(6) Uiso 1 1 d . . .
H7A H 0.446(3) -0.135(3) 0.2633(15) 0.046(6) Uiso 1 1 d . . .
H7B H 0.430(3) -0.242(3) 0.2139(16) 0.060(7) Uiso 1 1 d . . .
H7C H 0.460(3) -0.116(3) 0.1697(15) 0.051(7) Uiso 1 1 d . . .
H8A H 0.112(3) -0.040(2) 0.0502(13) 0.038(5) Uiso 1 1 d . . .
H8B H 0.283(3) -0.054(3) 0.0598(14) 0.046(6) Uiso 1 1 d . . .
H8C H 0.216(3) -0.184(3) 0.0862(13) 0.042(6) Uiso 1 1 d . . .
H9A H -0.265(3) 0.178(3) 0.1772(15) 0.057(7) Uiso 1 1 d . . .
H9B H -0.255(3) 0.019(2) 0.1938(14) 0.042(6) Uiso 1 1 d . . .
H9C H -0.166(3) 0.067(3) 0.1129(15) 0.047(6) Uiso 1 1 d . . .
H10A H -0.282(3) 0.193(3) 0.3421(14) 0.045(6) Uiso 1 1 d . . .
H10B H -0.190(3) 0.125(3) 0.4064(15) 0.048(6) Uiso 1 1 d . . .
H10C H -0.258(3) 0.031(3) 0.3672(15) 0.055(7) Uiso 1 1 d . . .
H16A H 0.382(3) 0.544(3) 0.1139(15) 0.049(6) Uiso 1 1 d . . .
H16B H 0.320(4) 0.546(4) 0.207(2) 0.083(10) Uiso 1 1 d . . .
H16C H 0.436(4) 0.403(3) 0.1660(17) 0.072(9) Uiso 1 1 d . . .
H17A H 0.433(3) 0.301(3) -0.0033(17) 0.066(8) Uiso 1 1 d . . .
H17B H 0.458(4) 0.176(3) 0.0666(18) 0.075(9) Uiso 1 1 d . . .
H17C H 0.366(3) 0.179(3) 0.0022(18) 0.070(9) Uiso 1 1 d . . .
H18A H -0.066(3) 0.238(3) 0.0377(15) 0.052(7) Uiso 1 1 d . . .
H18B H -0.025(3) 0.349(3) -0.0235(15) 0.052(7) Uiso 1 1 d . . .
H18C H 0.114(4) 0.194(3) -0.0150(18) 0.074(9) Uiso 1 1 d . . .
H19A H -0.279(4) 0.600(3) 0.1255(18) 0.073(8) Uiso 1 1 d . . .
H19B H -0.286(4) 0.505(3) 0.203(2) 0.081(9) Uiso 1 1 d . . .
H19C H -0.272(5) 0.440(4) 0.128(2) 0.112(14) Uiso 1 1 d . . .
H20A H -0.079(4) 0.736(3) 0.1996(18) 0.076(9) Uiso 1 1 d . . .
H20B H 0.029(4) 0.662(3) 0.256(2) 0.081(10) Uiso 1 1 d . . .
H20C H -0.131(4) 0.648(4) 0.269(2) 0.089(11) Uiso 1 1 d . . .
H21A H 0.251(3) 0.138(3) 0.5014(16) 0.062(8) Uiso 1 1 d . . .
H21B H 0.139(4) 0.264(4) 0.546(2) 0.087(10) Uiso 1 1 d . . .
H22A H 0.397(3) 0.162(3) 0.5987(16) 0.059(7) Uiso 1 1 d . . .
H22B H 0.465(3) 0.165(3) 0.5100(16) 0.053(7) Uiso 1 1 d . . .
H22C H 0.380(5) 0.336(5) 0.551(2) 0.128(15) Uiso 1 1 d . . .
H23A H 0.214(3) 0.576(3) 0.4369(16) 0.050(7) Uiso 1 1 d . . .
H23B H 0.214(3) 0.578(3) 0.3612(16) 0.050(7) Uiso 1 1 d . . .
H24A H 0.504(3) 0.456(3) 0.3221(15) 0.052(7) Uiso 1 1 d . . .
H24B H 0.453(3) 0.614(3) 0.3712(16) 0.063(7) Uiso 1 1 d . . .
H24C H 0.497(3) 0.459(3) 0.4195(16) 0.060(7) Uiso 1 1 d . . .
