#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/01/4060183.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_4060183
_journal_name_full               Organometallics
_journal_year                    2005
_chemical_formula_sum            'C28 H48 Al Cl2 Y'
_chemical_formula_weight         571.45
_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                71.826(3)
_cell_angle_beta                 79.651(3)
_cell_angle_gamma                79.978(3)
_cell_formula_units_Z            4
_cell_length_a                   12.481(2)
_cell_length_b                   12.996(2)
_cell_length_c                   20.233(4)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    163(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     3042.8(9)
_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  0.0311
_diffrn_reflns_av_sigmaI/netI    0.0491
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            31685
_diffrn_reflns_theta_max         28.33
_diffrn_reflns_theta_min         1.07
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    2.134
_exptl_absorpt_correction_T_max  0.7264
_exptl_absorpt_correction_T_min  0.4976
_exptl_absorpt_correction_type   ?
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.247
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             1208
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.16
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         14208
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.039
_refine_ls_R_factor_all          0.0646
_refine_ls_R_factor_gt           0.0405
_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/[σ²(Fo²)+(0.0585P)²+1.6217P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1042
_refine_ls_wR_factor_ref         0.1151
_reflns_number_gt                10604
_reflns_number_total             14208
_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               4060183
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 0.75678(2) 0.74513(2) 0.068441(13) 0.01573(7) Uani 1 1 d . . .
Al1 Al 0.63660(7) 0.70312(7) -0.07505(4) 0.01866(18) Uani 1 1 d . . .
Cl1 Cl 0.74089(5) 0.58889(5) 0.00655(3) 0.01913(14) Uani 1 1 d . . .
Cl2 Cl 0.62177(5) 0.84867(5) -0.03240(4) 0.02044(14) Uani 1 1 d . . .
C1 C 0.9461(2) 0.7586(3) -0.01648(15) 0.0229(6) Uani 1 1 d . . .
C2 C 0.9715(2) 0.7200(2) 0.05342(16) 0.0226(6) Uani 1 1 d . . .
C3 C 0.9381(2) 0.8063(3) 0.08436(15) 0.0229(6) Uani 1 1 d . . .
C4 C 0.8876(2) 0.8970(2) 0.03472(16) 0.0228(6) Uani 1 1 d . . .
C5 C 0.8945(2) 0.8667(3) -0.02827(15) 0.0231(6) Uani 1 1 d . . .
C6 C 0.9812(2) 0.6975(3) -0.07041(17) 0.0330(8) Uani 1 1 d . . .
H6A H 1.0148 0.6235 -0.0481 0.050 Uiso 1 1 calc R . .
H6B H 1.0347 0.7357 -0.1076 0.050 Uiso 1 1 calc R . .
H6C H 0.9171 0.6933 -0.0907 0.050 Uiso 1 1 calc R . .
C7 C 1.0325(3) 0.6104(3) 0.08580(18) 0.0366(8) Uani 1 1 d . . .
H7A H 1.0393 0.6037 0.1345 0.055 Uiso 1 1 calc R . .
H7B H 1.1058 0.6033 0.0592 0.055 Uiso 1 1 calc R . .
H7C H 0.9922 0.5527 0.0848 0.055 Uiso 1 1 calc R . .
C8 C 0.9717(3) 0.8068(3) 0.15181(17) 0.0380(8) Uani 1 1 d . . .
H8A H 0.9386 0.8747 0.1627 0.057 Uiso 1 1 calc R . .
H8B H 1.0518 0.8016 0.1470 0.057 Uiso 1 1 calc R . .
H8C H 0.9465 0.7444 0.1898 0.057 Uiso 1 1 calc R . .
C9 C 0.8466(3) 1.0090(3) 0.04249(19) 0.0364(8) Uani 1 1 d . . .
H9A H 0.8155 1.0550 0.0002 0.055 Uiso 1 1 calc R . .
H9B H 0.9077 1.0415 0.0490 0.055 Uiso 1 1 calc R . .
H9C H 0.7899 1.0035 0.0834 0.055 Uiso 1 1 calc R . .
C10 C 0.8656(3) 0.9426(3) -0.09733(17) 0.0371(8) Uani 1 1 d . . .
H10A H 0.8305 1.0130 -0.0909 0.056 Uiso 1 1 calc R . .
H10B H 0.8150 0.9109 -0.1150 0.056 Uiso 1 1 calc R . .
H10C H 0.9326 0.9534 -0.1311 0.056 Uiso 1 1 calc R . .
C11 C 0.5753(2) 0.6830(2) 0.14714(15) 0.0225(6) Uani 1 1 d . . .
C12 C 0.6611(2) 0.6046(2) 0.17809(15) 0.0237(6) Uani 1 1 d . . .
C13 C 0.7229(2) 0.6581(2) 0.20656(15) 0.0245(6) Uani 1 1 d . . .
C14 C 0.6760(2) 0.7691(2) 0.19353(14) 0.0222(6) Uani 1 1 d . . .
C15 C 0.5854(2) 0.7845(2) 0.15629(15) 0.0231(6) Uani 1 1 d . . .
C16 C 0.4851(3) 0.6578(3) 0.11724(17) 0.0317(7) Uani 1 1 d . . .
H16A H 0.4992 0.5814 0.1168 0.047 Uiso 1 1 calc R . .
H16B H 0.4822 0.7056 0.0692 0.047 Uiso 1 1 calc R . .
H16C H 0.4149 0.6699 0.1462 0.047 Uiso 1 1 calc R . .
C17 C 0.6755(3) 0.4841(3) 0.18673(16) 0.0331(8) Uani 1 1 d . . .
H17A H 0.6227 0.4680 0.1620 0.050 Uiso 1 1 calc R . .
H17B H 0.6629 0.4443 0.2367 0.050 Uiso 1 1 calc R . .
H17C H 0.7503 0.4615 0.1671 0.050 Uiso 1 1 calc R . .
C18 C 0.8077(3) 0.5977(3) 0.25475(16) 0.0353(8) Uani 1 1 d . . .
H18A H 0.8403 0.6503 0.2682 0.053 Uiso 1 1 calc R . .
H18B H 0.8652 0.5558 0.2303 0.053 Uiso 1 1 calc R . .
H18C H 0.7724 0.5478 0.2969 0.053 Uiso 1 1 calc R . .
C19 C 0.7014(3) 0.8532(3) 0.22351(17) 0.0334(8) Uani 1 1 d . . .
H19A H 0.7674 0.8250 0.2468 0.050 Uiso 1 1 calc R . .
H19B H 0.6394 0.8690 0.2577 0.050 Uiso 1 1 calc R . .
H19C H 0.7141 0.9202 0.1856 0.050 Uiso 1 1 calc R . .
C20 C 0.5092(3) 0.8888(3) 0.13649(17) 0.0308(7) Uani 1 1 d . . .
H20A H 0.4534 0.8791 0.1112 0.046 Uiso 1 1 calc R . .
H20B H 0.5511 0.9474 0.1063 0.046 Uiso 1 1 calc R . .
H20C H 0.4734 0.9080 0.1790 0.046 Uiso 1 1 calc R . .
C21 C 0.4887(2) 0.6602(2) -0.06207(16) 0.0226(6) Uani 1 1 d . . .
H21A H 0.4888 0.6151 -0.0935 0.027 Uiso 1 1 calc R . .
H21B H 0.4726 0.6138 -0.0132 0.027 Uiso 1 1 calc R . .
C22 C 0.3957(2) 0.7555(3) -0.07649(17) 0.0274(7) Uani 1 1 d . . .
H22 H 0.3995 0.8034 -0.0469 0.033 Uiso 1 1 calc R . .
C23 C 0.4099(3) 0.8236(3) -0.1527(2) 0.0439(9) Uani 1 1 d . . .
H23A H 0.4821 0.8495 -0.1647 0.066 Uiso 1 1 calc R . .
H23B H 0.3525 0.8864 -0.1599 0.066 Uiso 1 1 calc R . .
H23C H 0.4043 0.7790 -0.1828 0.066 Uiso 1 1 calc R . .
C24 C 0.2833(3) 0.7146(3) -0.0559(2) 0.0424(9) Uani 1 1 d . . .
H24A H 0.2758 0.6709 -0.0065 0.064 Uiso 1 1 calc R . .
H24B H 0.2766 0.6694 -0.0854 0.064 Uiso 1 1 calc R . .
H24C H 0.2255 0.7770 -0.0626 0.064 Uiso 1 1 calc R . .
C25 C 0.7297(2) 0.7265(2) -0.16638(14) 0.0226(6) Uani 1 1 d . . .
H25A H 0.6823 0.7596 -0.2039 0.027 Uiso 1 1 calc R . .
H25B H 0.7801 0.7796 -0.1700 0.027 Uiso 1 1 calc R . .
C26 C 0.7986(2) 0.6224(3) -0.17975(15) 0.0239(6) Uani 1 1 d . . .
H26 H 0.8486 0.5919 -0.1429 0.029 Uiso 1 1 calc R . .
C27 C 0.8701(3) 0.6468(3) -0.25111(17) 0.0385(8) Uani 1 1 d . . .
H27A H 0.9166 0.7023 -0.2546 0.058 Uiso 1 1 calc R . .
H27B H 0.8230 0.6740 -0.2884 0.058 Uiso 1 1 calc R . .
H27C H 0.9164 0.5799 -0.2561 0.058 Uiso 1 1 calc R . .
C28 C 0.7262(3) 0.5359(3) -0.17309(17) 0.0304(7) Uani 1 1 d . . .
H28A H 0.6809 0.5209 -0.1271 0.046 Uiso 1 1 calc R . .
H28B H 0.7724 0.4688 -0.1778 0.046 Uiso 1 1 calc R . .
H28C H 0.6785 0.5624 -0.2101 0.046 Uiso 1 1 calc R . .
Y2 Y 0.25099(2) 0.73982(2) 0.425927(13) 0.01528(7) Uani 1 1 d . . .
Al2 Al 0.35369(7) 0.79168(7) 0.57214(4) 0.02065(18) Uani 1 1 d . . .
Cl3 Cl 0.24340(5) 0.89700(5) 0.49147(3) 0.01952(14) Uani 1 1 d . . .
Cl4 Cl 0.36346(6) 0.63697(6) 0.53946(4) 0.02109(14) Uani 1 1 d . . .
C29 C 0.4029(2) 0.8581(2) 0.34007(14) 0.0213(6) Uani 1 1 d . . .
C30 C 0.3141(2) 0.8689(2) 0.30188(14) 0.0215(6) Uani 1 1 d . . .
C31 C 0.3118(2) 0.7670(2) 0.29082(14) 0.0214(6) Uani 1 1 d . . .
C32 C 0.3952(2) 0.6913(2) 0.32533(14) 0.0219(6) Uani 1 1 d . . .
C33 C 0.4517(2) 0.7482(2) 0.35548(15) 0.0220(6) Uani 1 1 d . . .
C34 C 0.4451(3) 0.9523(3) 0.35129(16) 0.0326(8) Uani 1 1 d . . .
H34A H 0.3946 1.0191 0.3359 0.049 Uiso 1 1 calc R . .
H34B H 0.5179 0.9618 0.3240 0.049 Uiso 1 1 calc R . .
H34C H 0.4505 0.9373 0.4012 0.049 Uiso 1 1 calc R . .
C35 C 0.2450(3) 0.9750(3) 0.27114(17) 0.0352(8) Uani 1 1 d . . .
H35A H 0.1893 0.9614 0.2475 0.053 Uiso 1 1 calc R . .
H35B H 0.2920 1.0260 0.2372 0.053 Uiso 1 1 calc R . .
H35C H 0.2089 1.0067 0.3088 0.053 Uiso 1 1 calc R . .
C36 C 0.2479(3) 0.7498(3) 0.23989(16) 0.0343(8) Uani 1 1 d . . .
H36A H 0.1955 0.8149 0.2240 0.051 Uiso 1 1 calc R . .
H36B H 0.2080 0.6866 0.2630 0.051 Uiso 1 1 calc R . .
H36C H 0.2984 0.7366 0.1995 0.051 Uiso 1 1 calc R . .
C37 C 0.4288(3) 0.5752(3) 0.32357(17) 0.0335(8) Uani 1 1 d . . .
H37A H 0.4884 0.5417 0.3521 0.050 Uiso 1 1 calc R . .
H37B H 0.4540 0.5741 0.2750 0.050 Uiso 1 1 calc R . .
H37C H 0.3658 0.5341 0.3425 0.050 Uiso 1 1 calc R . .
C38 C 0.5547(2) 0.6995(3) 0.38890(16) 0.0331(8) Uani 1 1 d . . .
H38A H 0.5690 0.6213 0.3931 0.050 Uiso 1 1 calc R . .
H38B H 0.5454 0.7098 0.4357 0.050 Uiso 1 1 calc R . .
H38C H 0.6169 0.7357 0.3597 0.050 Uiso 1 1 calc R . .
C39 C 0.0802(2) 0.6788(2) 0.51781(15) 0.0214(6) Uani 1 1 d . . .
C40 C 0.0375(2) 0.7643(2) 0.46227(15) 0.0215(6) Uani 1 1 d . . .
C41 C 0.0527(2) 0.7253(2) 0.40249(15) 0.0220(6) Uani 1 1 d . . .
C42 C 0.1067(2) 0.6164(2) 0.42116(15) 0.0217(6) Uani 1 1 d . . .
C43 C 0.1238(2) 0.5877(2) 0.49229(15) 0.0211(6) Uani 1 1 d . . .
C44 C 0.0710(3) 0.6822(3) 0.59235(15) 0.0302(7) Uani 1 1 d . . .
H44A H 0.1070 0.6136 0.6207 0.045 Uiso 1 1 calc R . .
H44B H -0.0067 0.6921 0.6116 0.045 Uiso 1 1 calc R . .
H44C H 0.1065 0.7432 0.5933 0.045 Uiso 1 1 calc R . .
C45 C -0.0214(2) 0.8733(3) 0.46637(18) 0.0313(7) Uani 1 1 d . . .
H45A H -0.0418 0.9163 0.4202 0.047 Uiso 1 1 calc R . .
H45B H 0.0268 0.9119 0.4809 0.047 Uiso 1 1 calc R . .
H45C H -0.0877 0.8630 0.5007 0.047 Uiso 1 1 calc R . .
C46 C -0.0025(3) 0.7826(3) 0.33818(17) 0.0358(8) Uani 1 1 d . . .
H46A H -0.0322 0.8572 0.3388 0.054 Uiso 1 1 calc R . .
H46B H -0.0623 0.7431 0.3377 0.054 Uiso 1 1 calc R . .
H46C H 0.0512 0.7847 0.2961 0.054 Uiso 1 1 calc R . .
C47 C 0.1243(3) 0.5360(3) 0.37923(17) 0.0324(8) Uani 1 1 d . . .
H47A H 0.1071 0.5739 0.3316 0.049 Uiso 1 1 calc R . .
H47B H 0.0762 0.4791 0.4017 0.049 Uiso 1 1 calc R . .
H47C H 0.2010 0.5025 0.3771 0.049 Uiso 1 1 calc R . .
C48 C 0.1699(2) 0.4755(2) 0.53373(16) 0.0286(7) Uani 1 1 d . . .
H48A H 0.1743 0.4758 0.5815 0.043 Uiso 1 1 calc R . .
H48B H 0.2434 0.4556 0.5110 0.043 Uiso 1 1 calc R . .
H48C H 0.1218 0.4223 0.5355 0.043 Uiso 1 1 calc R . .
C49 C 0.2683(3) 0.7780(2) 0.66555(15) 0.0257(6) Uani 1 1 d . . .
H49A H 0.2227 0.7181 0.6764 0.031 Uiso 1 1 calc R . .
H49B H 0.3202 0.7565 0.7007 0.031 Uiso 1 1 calc R . .
C50 C 0.1926(3) 0.8813(3) 0.67438(16) 0.0293(7) Uani 1 1 d . . .
H50 H 0.1404 0.9027 0.6389 0.035 Uiso 1 1 calc R . .
C51 C 0.1250(3) 0.8606(4) 0.74764(19) 0.0474(10) Uani 1 1 d . . .
H51A H 0.0828 0.7998 0.7559 0.071 Uiso 1 1 calc R . .
H51B H 0.0746 0.9264 0.7504 0.071 Uiso 1 1 calc R . .
H51C H 0.1745 0.8423 0.7833 0.071 Uiso 1 1 calc R . .
C52 C 0.2596(3) 0.9758(3) 0.66034(18) 0.0360(8) Uani 1 1 d . . .
H52A H 0.3021 0.9882 0.6135 0.054 Uiso 1 1 calc R . .
H52B H 0.3097 0.9577 0.6956 0.054 Uiso 1 1 calc R . .
H52C H 0.2098 1.0421 0.6629 0.054 Uiso 1 1 calc R . .
C53 C 0.5024(2) 0.8355(2) 0.54583(15) 0.0230(6) Uani 1 1 d . . .
H53A H 0.5174 0.8610 0.4940 0.028 Uiso 1 1 calc R . .
H53B H 0.5034 0.8985 0.5633 0.028 Uiso 1 1 calc R . .
C54 C 0.5964(2) 0.7471(2) 0.57298(17) 0.0261(6) Uani 1 1 d . . .
H54 H 0.5921 0.6818 0.5579 0.031 Uiso 1 1 calc R . .
C55 C 0.7078(3) 0.7867(3) 0.5411(2) 0.0399(9) Uani 1 1 d . . .
H55A H 0.7136 0.8086 0.4898 0.060 Uiso 1 1 calc R . .
H55B H 0.7665 0.7277 0.5566 0.060 Uiso 1 1 calc R . .
H55C H 0.7148 0.8494 0.5565 0.060 Uiso 1 1 calc R . .
C56 C 0.5860(3) 0.7125(3) 0.65242(18) 0.0393(8) Uani 1 1 d . . .
H56A H 0.5145 0.6869 0.6722 0.059 Uiso 1 1 calc R . .
H56B H 0.5924 0.7749 0.6683 0.059 Uiso 1 1 calc R . .
H56C H 0.6446 0.6534 0.6681 0.059 Uiso 1 1 calc R . .
