#------------------------------------------------------------------------------
#$Date: 2026-07-29 08:26:29 +0200 (Wed 29 de Jul de 2026) $
#$Revision: 306705 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/01/4060189.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_4060189
loop_
_publ_author_name
'Evans, William J.'
'Champagne, Timothy M.'
'Giarikos, Dimitrios G.'
'Ziller, Joseph W.'
_publ_section_title
'Lanthanide Metallocene Reactivity with Dialkyl Aluminum Chlorides:  Modeling Reactions Used to Generate Isoprene Polymerization Catalysts'
_journal_issue                   4
_journal_name_full               Organometallics
_journal_page_first              570
_journal_page_last               579
_journal_paper_doi               10.1021/om049484o
_journal_volume                  24
_journal_year                    2005
_chemical_formula_sum            'C24 H40 Al Cl2 Sm'
_chemical_formula_weight         576.79
_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                114.7230(10)
_cell_angle_beta                 91.5790(10)
_cell_angle_gamma                107.0620(10)
_cell_formula_units_Z            2
_cell_length_a                   11.3012(8)
_cell_length_b                   11.6036(8)
_cell_length_c                   11.8415(8)
_cell_measurement_temperature    188(2)
_cell_volume                     1328.08(16)
_diffrn_ambient_temperature      188(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0197
_diffrn_reflns_av_sigmaI/netI    0.0228
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13995
_diffrn_reflns_theta_max         28.32
_diffrn_reflns_theta_min         1.91
_diffrn_standards_decay_%        <
_diffrn_standards_interval_count 'initial 50 frames recollected'
_diffrn_standards_interval_time  ?
_diffrn_standards_number         '50 frames'
_exptl_absorpt_coefficient_mu    2.453
_exptl_absorpt_correction_T_max  0.6145
_exptl_absorpt_correction_T_min  0.4806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.442
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needles
_exptl_crystal_F_000             586
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     253
_refine_ls_number_reflns         6195
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.0274
_refine_ls_R_factor_gt           0.0248
_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)+(0.0377P)²+0.9559P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0644
_refine_ls_wR_factor_ref         0.0659
_reflns_number_gt                5793
_reflns_number_total             6195
_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.

'_exptl_absorpt_correction_type' value 'multiscan' changed to
'multi-scan' 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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' was changed to '?' - the
value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               4060189
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 0.266362(11) 0.665765(12) 0.283079(10) 0.02299(5) Uani 1 1 d . . .
Cl1 Cl 0.39101(6) 0.93975(6) 0.34796(6) 0.03350(14) Uani 1 1 d . . .
Cl2 Cl 0.13744(6) 0.72642(6) 0.11926(6) 0.03139(13) Uani 1 1 d . . .
Al1 Al 0.25870(8) 0.94755(8) 0.20633(8) 0.03145(17) Uani 1 1 d . . .
C1 C 0.1834(3) 0.7760(3) 0.5023(2) 0.0293(5) Uani 1 1 d . . .
C2 C 0.2331(3) 0.6820(3) 0.5118(2) 0.0319(5) Uani 1 1 d . . .
C3 C 0.1539(3) 0.5510(3) 0.4252(3) 0.0321(5) Uani 1 1 d . . .
C4 C 0.0561(2) 0.5653(3) 0.3597(2) 0.0305(5) Uani 1 1 d . . .
C5 C 0.0738(2) 0.7046(3) 0.4089(2) 0.0282(5) Uani 1 1 d . . .
C6 C 0.2305(3) 0.9261(3) 0.5869(3) 0.0447(7) Uani 1 1 d . . .
H6A H 0.1794 0.9684 0.5601 0.067 Uiso 1 1 calc R . .
H6B H 0.3184 0.9644 0.5810 0.067 Uiso 1 1 calc R . .
H6C H 0.2241 0.9428 0.6744 0.067 Uiso 1 1 calc R . .
C7 C 0.3464(3) 0.7175(4) 0.6067(3) 0.0496(8) Uani 1 1 d . . .
H7A H 0.3628 0.6351 0.5949 0.074 Uiso 1 1 calc R . .
H7B H 0.3299 0.7619 0.6924 0.074 Uiso 1 1 calc R . .
H7C H 0.4199 0.7784 0.5942 0.074 Uiso 1 1 calc R . .
C8 C 0.1560(4) 0.4205(3) 0.4209(4) 0.0515(9) Uani 1 1 d . . .
H8A H 0.0915 0.3453 0.3518 0.077 Uiso 1 1 calc R . .
H8B H 0.1392 0.4190 0.5011 0.077 Uiso 1 1 calc R . .
H8C H 0.2388 0.4121 0.4071 0.077 Uiso 1 1 calc R . .
C9 C -0.0527(3) 0.4508(3) 0.2647(3) 0.0475(8) Uani 1 1 d . . .
H9A H -0.0408 0.3651 0.2480 0.071 Uiso 1 1 calc R . .
H9B H -0.0574 0.4596 0.1860 0.071 Uiso 1 1 calc R . .
H9C H -0.1309 0.4529 0.2979 0.071 Uiso 1 1 calc R . .
C10 C -0.0180(3) 0.7632(4) 0.3782(3) 0.0410(7) Uani 1 1 d . . .
H10A H -0.0853 0.6916 0.3095 0.062 Uiso 1 1 calc R . .
H10B H 0.0258 0.8320 0.3521 0.062 Uiso 1 1 calc R . .
H10C H -0.0541 0.8042 0.4531 0.062 Uiso 1 1 calc R . .
C11 C 0.4444(3) 0.6348(3) 0.1370(4) 0.0477(8) Uani 1 1 d . . .
C12 C 0.4840(3) 0.6203(3) 0.2430(3) 0.0389(6) Uani 1 1 d . . .
C13 C 0.4011(3) 0.4989(3) 0.2348(3) 0.0350(6) Uani 1 1 d . . .
C14 C 0.3093(3) 0.4406(3) 0.1276(3) 0.0394(6) Uani 1 1 d . . .
C15 C 0.3357(3) 0.5233(4) 0.0668(3) 0.0463(8) Uani 1 1 d . . .
C16 C 0.5121(6) 0.7403(5) 0.0984(6) 0.112(3) Uani 1 1 d . . .
H16A H 0.5846 0.8064 0.1640 0.168 Uiso 1 1 calc R . .
H16B H 0.4552 0.7855 0.0870 0.168 Uiso 1 1 calc R . .
H16C H 0.5411 0.6981 0.0188 0.168 Uiso 1 1 calc R . .
C17 C 0.5982(4) 0.7113(5) 0.3435(5) 0.0859(18) Uani 1 1 d . . .
H17A H 0.6405 0.7893 0.3288 0.129 Uiso 1 1 calc R . .
H17B H 0.6559 0.6618 0.3407 0.129 Uiso 1 1 calc R . .
H17C H 0.5726 0.7421 0.4265 0.129 Uiso 1 1 calc R . .
C18 C 0.4268(5) 0.4321(5) 0.3135(5) 0.0758(14) Uani 1 1 d . . .
H18A H 0.4967 0.4957 0.3830 0.114 Uiso 1 1 calc R . .
H18B H 0.4487 0.3528 0.2608 0.114 Uiso 1 1 calc R . .
H18C H 0.3515 0.4044 0.3479 0.114 Uiso 1 1 calc R . .
C19 C 0.2066(4) 0.3040(4) 0.0753(5) 0.0843(17) Uani 1 1 d . . .
H19A H 0.2065 0.2654 0.1348 0.127 Uiso 1 1 calc R . .
H19B H 0.2221 0.2439 -0.0058 0.127 Uiso 1 1 calc R . .
H19C H 0.1250 0.3145 0.0632 0.127 Uiso 1 1 calc R . .
C20 C 0.2670(6) 0.4891(7) -0.0597(3) 0.115(3) Uani 1 1 d . . .
H20A H 0.3027 0.5630 -0.0821 0.173 Uiso 1 1 calc R . .
H20B H 0.1778 0.4760 -0.0556 0.173 Uiso 1 1 calc R . .
H20C H 0.2758 0.4062 -0.1237 0.173 Uiso 1 1 calc R . .
C21 C 0.3491(3) 0.9881(4) 0.0817(3) 0.0475(8) Uani 1 1 d . . .
H21A H 0.3896 1.0870 0.1174 0.057 Uiso 1 1 calc R . .
H21B H 0.4169 0.9481 0.0685 0.057 Uiso 1 1 calc R . .
C22 C 0.2712(5) 0.9389(5) -0.0449(4) 0.0720(13) Uani 1 1 d . . .
H22A H 0.3249 0.9644 -0.1000 0.108 Uiso 1 1 calc R . .
H22B H 0.2050 0.9796 -0.0340 0.108 Uiso 1 1 calc R . .
H22C H 0.2328 0.8406 -0.0831 0.108 Uiso 1 1 calc R . .
C23 C 0.1587(3) 1.0567(3) 0.2975(3) 0.0423(7) Uani 1 1 d . . .
H23A H 0.1354 1.0357 0.3685 0.051 Uiso 1 1 calc R . .
H23B H 0.2116 1.1528 0.3340 0.051 Uiso 1 1 calc R . .
C24 C 0.0395(4) 1.0365(4) 0.2183(4) 0.0609(10) Uani 1 1 d . . .
H24A H -0.0046 1.0948 0.2712 0.091 Uiso 1 1 calc R . .
H24B H -0.0150 0.9422 0.1836 0.091 Uiso 1 1 calc R . .
H24C H 0.0614 1.0595 0.1490 0.091 Uiso 1 1 calc R . .
