#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:06:01 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178490 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/01/4060185.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_4060185
_journal_name_full               Organometallics
_journal_year                    2005
_chemical_formula_sum            'C22 H36 Al Cl2 Sm'
_chemical_formula_weight         548.74
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 103.8850(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.5377(3)
_cell_length_b                   12.8976(4)
_cell_length_c                   18.4332(6)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    189(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     2432.07(13)
_diffrn_ambient_temperature      189(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  0.0280
_diffrn_reflns_av_sigmaI/netI    0.0224
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            25321
_diffrn_reflns_theta_max         28.31
_diffrn_reflns_theta_min         1.95
_diffrn_standards_decay_%        '< 1.0'
_diffrn_standards_interval_count 'initial 50 frames recollected'
_diffrn_standards_interval_time  ?
_diffrn_standards_number         '50 frames'
_exptl_absorpt_coefficient_mu    2.674
_exptl_absorpt_correction_T_max  0.7059
_exptl_absorpt_correction_T_min  0.5662
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Bruker SADABS v2.05'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1108
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.14
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.075
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     379
_refine_ls_number_reflns         5888
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.075
_refine_ls_R_factor_all          0.0258
_refine_ls_R_factor_gt           0.0199
_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)+(0.0177P)²+1.7506P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0440
_refine_ls_wR_factor_ref         0.0461
_reflns_number_gt                5189
_reflns_number_total             5888
_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 

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      P2(1)/n
_cod_database_code               4060185
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
Sm1 Sm 0.353385(10) 0.228674(8) 0.074383(5) 0.01671(4) Uani 1 1 d . . .
Cl1 Cl 0.41113(5) 0.38243(4) -0.02138(3) 0.02563(11) Uani 1 1 d . . .
Cl2 Cl 0.50267(5) 0.13373(4) -0.01490(3) 0.02489(11) Uani 1 1 d . . .
Al1 Al 0.52768(7) 0.27807(6) -0.07991(4) 0.02515(14) Uani 1 1 d . . .
C1 C 0.1469(2) 0.16900(19) -0.03427(11) 0.0241(5) Uani 1 1 d . . .
C2 C 0.1112(2) 0.26769(18) -0.01226(12) 0.0245(4) Uani 1 1 d . . .
C3 C 0.0956(2) 0.26031(17) 0.06168(12) 0.0236(4) Uani 1 1 d . . .
C4 C 0.1195(2) 0.15644(17) 0.08523(11) 0.0220(4) Uani 1 1 d . . .
C5 C 0.15303(19) 0.09961(17) 0.02640(12) 0.0217(4) Uani 1 1 d . . .
C6 C 0.1617(3) 0.1399(3) -0.11094(14) 0.0373(6) Uani 1 1 d . . .
C7 C 0.0809(3) 0.3633(2) -0.06046(17) 0.0402(7) Uani 1 1 d . . .
C8 C 0.0467(3) 0.3463(2) 0.10338(17) 0.0368(6) Uani 1 1 d . . .
C9 C 0.0879(3) 0.1074(2) 0.15298(15) 0.0344(6) Uani 1 1 d . . .
C10 C 0.1824(3) -0.0140(2) 0.02665(17) 0.0336(6) Uani 1 1 d . . .
C11 C 0.5828(2) 0.28177(18) 0.16771(11) 0.0238(5) Uani 1 1 d . . .
C12 C 0.4848(2) 0.33872(17) 0.19136(11) 0.0220(4) Uani 1 1 d . . .
C13 C 0.4095(2) 0.26761(18) 0.22276(11) 0.0233(4) Uani 1 1 d . . .
C14 C 0.4591(2) 0.16619(17) 0.21622(11) 0.0244(5) Uani 1 1 d . . .
C15 C 0.5667(2) 0.17544(18) 0.18281(11) 0.0260(5) Uani 1 1 d . . .
C16 C 0.6909(3) 0.3286(3) 0.13819(15) 0.0371(6) Uani 1 1 d . . .
C17 C 0.4706(3) 0.4545(2) 0.18862(15) 0.0354(6) Uani 1 1 d . . .
C18 C 0.3122(3) 0.2980(2) 0.26644(14) 0.0342(6) Uani 1 1 d . . .
C19 C 0.4182(3) 0.0667(2) 0.24657(14) 0.0361(6) Uani 1 1 d . . .
C20 C 0.6536(3) 0.0871(2) 0.17268(17) 0.0398(6) Uani 1 1 d . . .
C21 C 0.4370(3) 0.2558(3) -0.18381(15) 0.0403(7) Uani 1 1 d . . .
C22 C 0.7093(3) 0.3230(3) -0.05716(16) 0.0374(6) Uani 1 1 d . . .
H6A H 0.087(3) 0.105(3) -0.1383(18) 0.059(10) Uiso 1 1 d . . .
H6B H 0.229(4) 0.098(3) -0.1116(19) 0.063(11) Uiso 1 1 d . . .
H6C H 0.168(5) 0.191(4) -0.140(3) 0.119(19) Uiso 1 1 d . . .
H7A H 0.115(3) 0.355(2) -0.1010(17) 0.042(8) Uiso 1 1 d . . .
H7B H 0.115(3) 0.427(2) -0.0327(16) 0.045(8) Uiso 1 1 d . . .
H7C H -0.007(3) 0.373(3) -0.0769(18) 0.061(10) Uiso 1 1 d . . .
H8A H 0.096(4) 0.406(3) 0.1085(19) 0.066(11) Uiso 1 1 d . . .
H8B H -0.035(4) 0.370(3) 0.077(2) 0.075(11) Uiso 1 1 d . . .
H8C H 0.044(4) 0.327(3) 0.153(2) 0.082(12) Uiso 1 1 d . . .
H9A H -0.001(4) 0.093(3) 0.1453(18) 0.061(10) Uiso 1 1 d . . .
H9B H 0.102(3) 0.149(3) 0.1938(19) 0.062(10) Uiso 1 1 d . . .
H9C H 0.132(4) 0.044(3) 0.167(2) 0.081(13) Uiso 1 1 d . . .
H10A H 0.232(3) -0.039(3) 0.0689(19) 0.062(10) Uiso 1 1 d . . .
H10B H 0.111(3) -0.054(3) 0.0213(18) 0.058(10) Uiso 1 1 d . . .
H10C H 0.226(4) -0.033(3) -0.014(2) 0.091(13) Uiso 1 1 d . . .
H16A H 0.760(3) 0.352(3) 0.1785(19) 0.061(10) Uiso 1 1 d . . .
H16B H 0.726(3) 0.284(3) 0.1081(19) 0.056(10) Uiso 1 1 d . . .
H16C H 0.663(3) 0.387(2) 0.1105(17) 0.047(9) Uiso 1 1 d . . .
H17A H 0.524(3) 0.483(3) 0.2291(18) 0.056(10) Uiso 1 1 d . . .
H17B H 0.486(3) 0.485(3) 0.1440(18) 0.057(9) Uiso 1 1 d . . .
H17C H 0.386(4) 0.475(3) 0.1873(19) 0.069(11) Uiso 1 1 d . . .
H18A H 0.254(4) 0.245(3) 0.2693(18) 0.053(10) Uiso 1 1 d . . .
H18B H 0.260(3) 0.358(3) 0.2454(18) 0.061(10) Uiso 1 1 d . . .
H18C H 0.353(3) 0.314(3) 0.3135(18) 0.053(9) Uiso 1 1 d . . .
H19A H 0.349(3) 0.080(3) 0.2729(19) 0.064(10) Uiso 1 1 d . . .
H19B H 0.490(3) 0.033(3) 0.2812(18) 0.058(9) Uiso 1 1 d . . .
H19C H 0.392(3) 0.013(2) 0.2096(17) 0.050(9) Uiso 1 1 d . . .
H20A H 0.711(3) 0.107(3) 0.1444(19) 0.061(11) Uiso 1 1 d . . .
H20B H 0.711(3) 0.068(3) 0.2225(19) 0.062(10) Uiso 1 1 d . . .
H20C H 0.610(3) 0.028(3) 0.1546(19) 0.060(10) Uiso 1 1 d . . .
H21A H 0.457(4) 0.311(3) -0.213(2) 0.073(11) Uiso 1 1 d . . .
H21B H 0.461(4) 0.190(3) -0.203(2) 0.085(13) Uiso 1 1 d . . .
H21C H 0.352(5) 0.250(3) -0.194(3) 0.104(17) Uiso 1 1 d . . .
H22A H 0.759(4) 0.276(3) -0.040(2) 0.057(11) Uiso 1 1 d . . .
H22B H 0.733(3) 0.353(3) -0.098(2) 0.070(11) Uiso 1 1 d . . .
H22C H 0.734(4) 0.380(3) -0.022(2) 0.087(13) Uiso 1 1 d . . .
