#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/01/4060184.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_4060184
_journal_name_full               Organometallics
_journal_year                    2005
_chemical_formula_sum            'C28 H48 Al Cl2 Sm'
_chemical_formula_weight         632.89
_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                71.891(2)
_cell_angle_beta                 79.783(2)
_cell_angle_gamma                79.527(2)
_cell_formula_units_Z            4
_cell_length_a                   12.5407(14)
_cell_length_b                   13.0117(15)
_cell_length_c                   20.340(2)
_cell_measurement_temperature    163(2)
_cell_volume                     3076.0(6)
_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  0.0281
_diffrn_reflns_av_sigmaI/netI    0.0406
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            32835
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.06
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    2.124
_exptl_absorpt_correction_T_max  0.5877
_exptl_absorpt_correction_T_min  0.5682
_exptl_absorpt_correction_type   ?
_exptl_crystal_density_diffrn    1.367
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1300
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.28
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.053
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         14450
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.053
_refine_ls_R_factor_all          0.0463
_refine_ls_R_factor_gt           0.0306
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0381P)²+2.8418P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0746
_refine_ls_wR_factor_ref         0.0840
_reflns_number_gt                11558
_reflns_number_total             14450
_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               4060184
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
Sm1 Sm 0.756864(12) 0.744994(13) 0.068113(8) 0.01498(5) Uani 1 1 d . . .
Al1 Al 0.63528(8) 0.70256(8) -0.07678(5) 0.0184(2) Uani 1 1 d . . .
Cl1 Cl 0.73957(6) 0.58694(6) 0.00395(4) 0.01900(15) Uani 1 1 d . . .
Cl2 Cl 0.61984(6) 0.84936(6) -0.03579(4) 0.02075(16) Uani 1 1 d . . .
C1 C 0.9488(3) 0.7612(3) -0.01744(18) 0.0247(7) Uani 1 1 d . . .
C2 C 0.9750(3) 0.7220(3) 0.05097(18) 0.0226(7) Uani 1 1 d . . .
C3 C 0.9418(3) 0.8064(3) 0.08350(18) 0.0213(7) Uani 1 1 d . . .
C4 C 0.8907(3) 0.8982(3) 0.0353(2) 0.0253(7) Uani 1 1 d . . .
C5 C 0.8970(3) 0.8696(3) -0.02767(18) 0.0253(7) Uani 1 1 d . . .
C6 C 0.9825(3) 0.7008(4) -0.0718(2) 0.0402(10) Uani 1 1 d . . .
H6A H 0.9543 0.7450 -0.1153 0.060 Uiso 1 1 calc R . .
H6B H 0.9528 0.6313 -0.0552 0.060 Uiso 1 1 calc R . .
H6C H 1.0625 0.6868 -0.0801 0.060 Uiso 1 1 calc R . .
C7 C 1.0349(3) 0.6105(3) 0.0833(2) 0.0393(10) Uani 1 1 d . . .
H7A H 1.0427 0.6036 0.1317 0.059 Uiso 1 1 calc R . .
H7B H 1.1074 0.6016 0.0567 0.059 Uiso 1 1 calc R . .
H7C H 0.9933 0.5541 0.0826 0.059 Uiso 1 1 calc R . .
C8 C 0.9745(3) 0.8047(4) 0.1515(2) 0.0413(10) Uani 1 1 d . . .
H8A H 0.9411 0.8722 0.1630 0.062 Uiso 1 1 calc R . .
H8B H 1.0542 0.7989 0.1473 0.062 Uiso 1 1 calc R . .
H8C H 0.9493 0.7419 0.1885 0.062 Uiso 1 1 calc R . .
C9 C 0.8479(3) 1.0090(3) 0.0445(2) 0.0406(10) Uani 1 1 d . . .
H9A H 0.8171 1.0560 0.0024 0.061 Uiso 1 1 calc R . .
H9B H 0.9077 1.0412 0.0522 0.061 Uiso 1 1 calc R . .
H9C H 0.7909 1.0022 0.0847 0.061 Uiso 1 1 calc R . .
C10 C 0.8656(3) 0.9452(4) -0.0966(2) 0.0444(11) Uani 1 1 d . . .
H10A H 0.8309 1.0160 -0.0904 0.067 Uiso 1 1 calc R . .
H10B H 0.8144 0.9133 -0.1132 0.067 Uiso 1 1 calc R . .
H10C H 0.9313 0.9553 -0.1308 0.067 Uiso 1 1 calc R . .
C11 C 0.5732(3) 0.6822(3) 0.14859(18) 0.0230(7) Uani 1 1 d . . .
C12 C 0.6586(3) 0.6037(3) 0.17922(17) 0.0226(7) Uani 1 1 d . . .
C13 C 0.7207(3) 0.6555(3) 0.20841(17) 0.0230(7) Uani 1 1 d . . .
C14 C 0.6734(3) 0.7675(3) 0.19566(17) 0.0225(7) Uani 1 1 d . . .
C15 C 0.5833(3) 0.7830(3) 0.15849(17) 0.0225(7) Uani 1 1 d . . .
C16 C 0.4844(3) 0.6581(3) 0.1171(2) 0.0321(9) Uani 1 1 d . . .
H16A H 0.4356 0.7256 0.0996 0.048 Uiso 1 1 calc R . .
H16B H 0.4425 0.6052 0.1527 0.048 Uiso 1 1 calc R . .
H16C H 0.5171 0.6277 0.0785 0.048 Uiso 1 1 calc R . .
C17 C 0.6738(3) 0.4835(3) 0.1866(2) 0.0334(9) Uani 1 1 d . . .
H17A H 0.7389 0.4479 0.2095 0.050 Uiso 1 1 calc R . .
H17B H 0.6831 0.4724 0.1403 0.050 Uiso 1 1 calc R . .
H17C H 0.6094 0.4518 0.2148 0.050 Uiso 1 1 calc R . .
C18 C 0.8066(3) 0.5954(3) 0.25463(19) 0.0346(9) Uani 1 1 d . . .
H18A H 0.8383 0.6477 0.2686 0.052 Uiso 1 1 calc R . .
H18B H 0.8641 0.5551 0.2292 0.052 Uiso 1 1 calc R . .
H18C H 0.7735 0.5441 0.2963 0.052 Uiso 1 1 calc R . .
C19 C 0.7010(3) 0.8509(3) 0.2247(2) 0.0324(9) Uani 1 1 d . . .
H19A H 0.7663 0.8212 0.2482 0.049 Uiso 1 1 calc R . .
H19B H 0.6395 0.8691 0.2581 0.049 Uiso 1 1 calc R . .
H19C H 0.7150 0.9168 0.1866 0.049 Uiso 1 1 calc R . .
C20 C 0.5087(3) 0.8885(3) 0.1372(2) 0.0314(8) Uani 1 1 d . . .
H20A H 0.5350 0.9451 0.1501 0.047 Uiso 1 1 calc R . .
H20B H 0.4345 0.8787 0.1610 0.047 Uiso 1 1 calc R . .
H20C H 0.5079 0.9105 0.0866 0.047 Uiso 1 1 calc R . .
C21 C 0.4887(3) 0.6605(3) -0.06315(19) 0.0224(7) Uani 1 1 d . . .
H21A H 0.4887 0.6147 -0.0940 0.027 Uiso 1 1 calc R . .
H21B H 0.4737 0.6148 -0.0144 0.027 Uiso 1 1 calc R . .
C22 C 0.3948(3) 0.7555(3) -0.0776(2) 0.0259(8) Uani 1 1 d . . .
H22 H 0.3982 0.8036 -0.0483 0.031 Uiso 1 1 calc R . .
C23 C 0.4082(3) 0.8234(3) -0.1533(2) 0.0411(10) Uani 1 1 d . . .
H23A H 0.4801 0.8488 -0.1653 0.062 Uiso 1 1 calc R . .
H23B H 0.3508 0.8864 -0.1604 0.062 Uiso 1 1 calc R . .
H23C H 0.4025 0.7788 -0.1832 0.062 Uiso 1 1 calc R . .
C24 C 0.2832(3) 0.7151(3) -0.0572(3) 0.0426(11) Uani 1 1 d . . .
H24A H 0.2761 0.6715 -0.0081 0.064 Uiso 1 1 calc R . .
H24B H 0.2764 0.6700 -0.0865 0.064 Uiso 1 1 calc R . .
H24C H 0.2253 0.7778 -0.0638 0.064 Uiso 1 1 calc R . .
C25 C 0.7282(3) 0.7256(3) -0.16749(17) 0.0223(7) Uani 1 1 d . . .
H25A H 0.6807 0.7577 -0.2049 0.027 Uiso 1 1 calc R . .
H25B H 0.7770 0.7795 -0.1711 0.027 Uiso 1 1 calc R . .
C26 C 0.7987(3) 0.6227(3) -0.18048(18) 0.0233(7) Uani 1 1 d . . .
H26 H 0.8480 0.5926 -0.1433 0.028 Uiso 1 1 calc R . .
C27 C 0.8708(3) 0.6474(4) -0.2509(2) 0.0356(9) Uani 1 1 d . . .
H27A H 0.9158 0.7032 -0.2538 0.053 Uiso 1 1 calc R . .
H27B H 0.8245 0.6741 -0.2884 0.053 Uiso 1 1 calc R . .
H27C H 0.9183 0.5807 -0.2556 0.053 Uiso 1 1 calc R . .
C28 C 0.7281(3) 0.5355(3) -0.1745(2) 0.0301(8) Uani 1 1 d . . .
H28A H 0.6825 0.5205 -0.1291 0.045 Uiso 1 1 calc R . .
H28B H 0.7753 0.4685 -0.1789 0.045 Uiso 1 1 calc R . .
H28C H 0.6812 0.5615 -0.2118 0.045 Uiso 1 1 calc R . .
Sm2 Sm 0.251435(12) 0.738757(13) 0.426222(8) 0.01448(5) Uani 1 1 d . . .
Al2 Al 0.35388(8) 0.79258(8) 0.57378(5) 0.0198(2) Uani 1 1 d . . .
Cl3 Cl 0.24403(6) 0.89897(6) 0.49347(4) 0.01939(15) Uani 1 1 d . . .
Cl4 Cl 0.36503(6) 0.63635(6) 0.54326(4) 0.02162(16) Uani 1 1 d . . .
C29 C 0.4037(3) 0.8586(3) 0.33803(17) 0.0222(7) Uani 1 1 d . . .
C30 C 0.3159(3) 0.8696(3) 0.30004(17) 0.0216(7) Uani 1 1 d . . .
C31 C 0.3137(3) 0.7676(3) 0.28921(17) 0.0221(7) Uani 1 1 d . . .
C32 C 0.3977(3) 0.6919(3) 0.32278(17) 0.0210(7) Uani 1 1 d . . .
C33 C 0.4539(3) 0.7479(3) 0.35274(17) 0.0212(7) Uani 1 1 d . . .
C34 C 0.4448(3) 0.9516(3) 0.3503(2) 0.0325(9) Uani 1 1 d . . .
H34A H 0.5060 0.9232 0.3780 0.049 Uiso 1 1 calc R . .
H34B H 0.3857 0.9904 0.3757 0.049 Uiso 1 1 calc R . .
H34C H 0.4696 1.0018 0.3054 0.049 Uiso 1 1 calc R . .
C35 C 0.2463(3) 0.9758(3) 0.2703(2) 0.0379(10) Uani 1 1 d . . .
H35A H 0.1910 0.9628 0.2463 0.057 Uiso 1 1 calc R . .
H35B H 0.2925 1.0271 0.2370 0.057 Uiso 1 1 calc R . .
H35C H 0.2100 1.0065 0.3081 0.057 Uiso 1 1 calc R . .
C36 C 0.2479(3) 0.7509(3) 0.23961(19) 0.0334(9) Uani 1 1 d . . .
H36A H 0.2596 0.6735 0.2414 0.050 Uiso 1 1 calc R . .
H36B H 0.2710 0.7948 0.1921 0.050 Uiso 1 1 calc R . .
H36C H 0.1702 0.7733 0.2528 0.050 Uiso 1 1 calc R . .
C37 C 0.4299(3) 0.5753(3) 0.3231(2) 0.0330(9) Uani 1 1 d . . .
H37A H 0.3790 0.5550 0.2993 0.049 Uiso 1 1 calc R . .
H37B H 0.4275 0.5284 0.3714 0.049 Uiso 1 1 calc R . .
H37C H 0.5042 0.5660 0.2988 0.049 Uiso 1 1 calc R . .
C38 C 0.5555(3) 0.6988(3) 0.3877(2) 0.0333(9) Uani 1 1 d . . .
H38A H 0.5789 0.7532 0.4042 0.050 Uiso 1 1 calc R . .
H38B H 0.6139 0.6759 0.3541 0.050 Uiso 1 1 calc R . .
H38C H 0.5396 0.6353 0.4273 0.050 Uiso 1 1 calc R . .
C39 C 0.0773(3) 0.6777(3) 0.51801(18) 0.0216(7) Uani 1 1 d . . .
C40 C 0.0342(2) 0.7621(3) 0.46290(18) 0.0208(7) Uani 1 1 d . . .
C41 C 0.0493(3) 0.7230(3) 0.40345(18) 0.0211(7) Uani 1 1 d . . .
C42 C 0.1036(3) 0.6140(3) 0.42263(18) 0.0221(7) Uani 1 1 d . . .
C43 C 0.1210(3) 0.5856(3) 0.49360(17) 0.0206(7) Uani 1 1 d . . .
C44 C 0.0693(3) 0.6822(3) 0.59197(18) 0.0310(8) Uani 1 1 d . . .
H44A H 0.1052 0.6134 0.6203 0.046 Uiso 1 1 calc R . .
H44B H -0.0078 0.6933 0.6113 0.046 Uiso 1 1 calc R . .
H44C H 0.1054 0.7428 0.5924 0.046 Uiso 1 1 calc R . .
C45 C -0.0237(3) 0.8731(3) 0.4660(2) 0.0317(9) Uani 1 1 d . . .
H45A H -0.0445 0.9154 0.4201 0.048 Uiso 1 1 calc R . .
H45B H 0.0253 0.9114 0.4797 0.048 Uiso 1 1 calc R . .
H45C H -0.0894 0.8646 0.5004 0.048 Uiso 1 1 calc R . .
C46 C -0.0043(3) 0.7802(3) 0.3388(2) 0.0343(9) Uani 1 1 d . . .
H46A H -0.0348 0.8550 0.3392 0.051 Uiso 1 1 calc R . .
H46B H -0.0632 0.7409 0.3375 0.051 Uiso 1 1 calc R . .
H46C H 0.0500 0.7822 0.2975 0.051 Uiso 1 1 calc R . .
C47 C 0.1239(3) 0.5338(3) 0.3803(2) 0.0319(8) Uani 1 1 d . . .
H47A H 0.1063 0.5717 0.3329 0.048 Uiso 1 1 calc R . .
H47B H 0.0777 0.4759 0.4023 0.048 Uiso 1 1 calc R . .
H47C H 0.2010 0.5017 0.3782 0.048 Uiso 1 1 calc R . .
C48 C 0.1692(3) 0.4748(3) 0.5340(2) 0.0281(8) Uani 1 1 d . . .
H48A H 0.1923 0.4282 0.5030 0.042 Uiso 1 1 calc R . .
H48B H 0.1143 0.4423 0.5719 0.042 Uiso 1 1 calc R . .
H48C H 0.2327 0.4814 0.5537 0.042 Uiso 1 1 calc R . .
C49 C 0.2678(3) 0.7797(3) 0.66637(17) 0.0250(7) Uani 1 1 d . . .
H49A H 0.2221 0.7207 0.6766 0.030 Uiso 1 1 calc R . .
H49B H 0.3191 0.7572 0.7017 0.030 Uiso 1 1 calc R . .
C50 C 0.1930(3) 0.8835(3) 0.67500(19) 0.0271(8) Uani 1 1 d . . .
H50 H 0.1414 0.9058 0.6392 0.033 Uiso 1 1 calc R . .
C51 C 0.1249(4) 0.8629(4) 0.7472(2) 0.0453(11) Uani 1 1 d . . .
H51A H 0.0827 0.8029 0.7546 0.068 Uiso 1 1 calc R . .
H51B H 0.0748 0.9290 0.7499 0.068 Uiso 1 1 calc R . .
H51C H 0.1736 0.8435 0.7831 0.068 Uiso 1 1 calc R . .
C52 C 0.2594(3) 0.9760(3) 0.6621(2) 0.0367(9) Uani 1 1 d . . .
H52A H 0.3022 0.9882 0.6158 0.055 Uiso 1 1 calc R . .
H52B H 0.3089 0.9570 0.6976 0.055 Uiso 1 1 calc R . .
H52C H 0.2100 1.0427 0.6646 0.055 Uiso 1 1 calc R . .
C53 C 0.5011(3) 0.8362(3) 0.54703(19) 0.0241(7) Uani 1 1 d . . .
H53A H 0.5148 0.8620 0.4955 0.029 Uiso 1 1 calc R . .
H53B H 0.5020 0.8989 0.5646 0.029 Uiso 1 1 calc R . .
C54 C 0.5960(3) 0.7482(3) 0.57304(19) 0.0250(7) Uani 1 1 d . . .
H54 H 0.5919 0.6830 0.5579 0.030 Uiso 1 1 calc R . .
C55 C 0.7064(3) 0.7869(3) 0.5418(2) 0.0393(10) Uani 1 1 d . . .
H55A H 0.7120 0.8091 0.4908 0.059 Uiso 1 1 calc R . .
H55B H 0.7650 0.7275 0.5571 0.059 Uiso 1 1 calc R . .
H55C H 0.7133 0.8492 0.5574 0.059 Uiso 1 1 calc R . .
C56 C 0.5869(3) 0.7132(3) 0.6523(2) 0.0380(9) Uani 1 1 d . . .
H56A H 0.5158 0.6882 0.6721 0.057 Uiso 1 1 calc R . .
H56B H 0.5935 0.7753 0.6682 0.057 Uiso 1 1 calc R . .
H56C H 0.6454 0.6537 0.6676 0.057 Uiso 1 1 calc R . .
