#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:06:01 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178490 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/01/4060165.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_4060165
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om0493199
_journal_year                    2005
_chemical_formula_moiety         'C55 H62 Al2 O6 Si2'
_chemical_formula_sum            'C55 H62 Al2 O6 Si2'
_chemical_formula_weight         929.19
_chemical_name_common            '(6) [Al(CH3)(TPS)(OTHF)]2'
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 98.444(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.542(3)
_cell_length_b                   19.145(5)
_cell_length_c                   23.515(6)
_cell_measurement_reflns_used    ?
_cell_measurement_temperature    203(2)
_cell_measurement_theta_max      ?
_cell_measurement_theta_min      ?
_cell_volume                     5140(2)
_diffrn_ambient_temperature      203(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  0.0483
_diffrn_reflns_av_sigmaI/netI    0.0528
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            19792
_diffrn_reflns_theta_max         26.36
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.151
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_type   none
_exptl_absorpt_process_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.201
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       ?
_exptl_crystal_F_000             1976
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_ls_extinction_coef       ?
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     262
_refine_ls_number_reflns         5227
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.1339
_refine_ls_R_factor_gt           0.0977
_refine_ls_shift/su_max          0.052
_refine_ls_shift/su_mean         0.008
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1654P)²+10.0338P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2695
_refine_ls_wR_factor_ref         0.2968
_reflns_number_gt                3387
_reflns_number_total             5227
_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 
;
_cod_original_sg_symbol_H-M      C2/c
_cod_database_code               4060165
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -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
Al1 Al 0.43988(11) 1.06508(7) 0.47871(5) 0.0410(4) Uani 1 1 d . . .
Si1 Si 0.20516(10) 1.04610(6) 0.38105(5) 0.0424(4) Uani 1 1 d . . .
O1 O 0.3161(3) 1.05068(19) 0.42899(15) 0.0637(10) Uani 1 1 d . . .
O2 O 0.3473(4) 1.1145(2) 0.53543(17) 0.0894(15) Uani 1 1 d . . .
O3 O 0.5371(3) 0.99330(17) 0.45824(12) 0.0464(8) Uani 1 1 d . . .
C1 C 0.1569(4) 0.9529(2) 0.37028(19) 0.0453(10) Uani 1 1 d . . .
C2 C 0.0525(4) 0.9332(2) 0.3358(2) 0.0541(12) Uani 1 1 d . . .
C3 C 0.0168(5) 0.8637(3) 0.3282(3) 0.0682(15) Uani 1 1 d . . .
C4 C 0.0841(6) 0.8115(3) 0.3581(3) 0.0739(16) Uani 1 1 d . . .
C5 C 0.1876(7) 0.8296(3) 0.3925(3) 0.087(2) Uani 1 1 d . . .
C6 C 0.2271(5) 0.8995(3) 0.3995(3) 0.0685(15) Uani 1 1 d . . .
C7 C 0.2385(4) 1.0847(2) 0.3120(2) 0.0474(11) Uani 1 1 d . . .
C8 C 0.1798(5) 1.0659(3) 0.2584(2) 0.0662(15) Uani 1 1 d . . .
C9 C 0.2048(5) 1.0950(3) 0.2072(2) 0.0687(15) Uani 1 1 d . . .
C10 C 0.2870(6) 1.1460(4) 0.2091(3) 0.095(2) Uani 1 1 d . . .
C11 C 0.3396(7) 1.1727(5) 0.2623(3) 0.121(3) Uani 1 1 d . . .
C12 C 0.3183(6) 1.1398(4) 0.3138(3) 0.096(2) Uani 1 1 d . . .
C13 C 0.0786(4) 1.0956(2) 0.40313(18) 0.0430(10) Uani 1 1 d . . .
C14 C 0.0554(5) 1.1653(2) 0.3874(2) 0.0567(12) Uani 1 1 d . . .
C15 C -0.0306(5) 1.2026(3) 0.4101(3) 0.0700(15) Uani 1 1 d . . .
C16 C -0.0968(5) 1.1716(3) 0.4482(2) 0.0691(16) Uani 1 1 d . . .
C17 C -0.0802(6) 1.1030(3) 0.4626(3) 0.0787(18) Uani 1 1 d . . .
C18 C 0.0092(5) 1.0646(3) 0.4399(2) 0.0635(14) Uani 1 1 d . . .
C19 C 0.2687(7) 1.1706(4) 0.5333(3) 0.092(2) Uani 1 1 d . . .
C20 C 0.2107(11) 1.1604(8) 0.5841(5) 0.201(7) Uani 1 1 d . . .
C21 C 0.2589(8) 1.1069(6) 0.6197(3) 0.135(4) Uani 1 1 d . . .
C22 C 0.3515(15) 1.0790(7) 0.5893(5) 0.265(10) Uani 1 1 d . . .
C23 C 0.5945(5) 0.9836(3) 0.4098(2) 0.0699(16) Uani 1 1 d . . .
C24 C 0.5342(5) 1.1490(3) 0.4666(3) 0.0716(16) Uani 1 1 d . . .
