#------------------------------------------------------------------------------
#$Date: 2017-10-14 22:27:35 +0300 (Sat, 14 Oct 2017) $
#$Revision: 202017 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/01/03/7010312.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_7010312
loop_
_publ_author_name
'Fleischer, Holger'
'Bayram, Hatice'
'Elzner, Stephan'
'Mitzel, Norbert W.'
_publ_section_title
;
 Experimental and theoretical studies of the molecular and crystal
 structures of trialkoxy- and chlorodialkoxy-stibanes †
;
_journal_issue                   4
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              373
_journal_paper_doi               10.1039/b007926j
_journal_year                    2001
_chemical_formula_sum            'C9 H21 O3 Sb'
_chemical_formula_weight         299.01
_chemical_name_systematic
; 
 Tris(isopropoxy)stibane 
;
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   15.4207(14)
_cell_length_b                   9.2306(7)
_cell_length_c                   18.5641(16)
_cell_measurement_reflns_used    84
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23
_cell_measurement_theta_min      21
_cell_volume                     2642.5(4)
_computing_cell_refinement       CAD4-Software
_computing_data_collection       CAD4-Software
_computing_data_reduction        CADSHEL
_computing_molecular_graphics    'SHELXTL 5.01'
_computing_publication_material  'SHELXTL 5.01'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.621
_diffrn_measured_fraction_theta_max 0.621
_diffrn_measurement_device_type  'Nonius Turbo CAD4'
_diffrn_measurement_method       omega-scan
_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  0.0448
_diffrn_reflns_av_sigmaI/netI    0.0482
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            7223
_diffrn_reflns_theta_full        35.89
_diffrn_reflns_theta_max         35.89
_diffrn_reflns_theta_min         2.19
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.069
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Cylinder
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          1.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.307
_refine_diff_density_min         -1.309
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    ride
_refine_ls_matrix_type           full
_refine_ls_number_parameters     124
_refine_ls_number_reflns         3858
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0509
_refine_ls_R_factor_gt           0.0320
_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)+(0.0445P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0815
_refine_ls_wR_factor_ref         0.0881
_reflns_number_gt                2880
_reflns_number_total             3858
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            b007926j.txt
_cod_data_source_block           flei1
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
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 'None' changed to
'none' 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      Pbca
_cod_database_code               7010312
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
Sb1 Sb 0.918400(10) 0.047639(16) 0.574862(9) 0.03672(7) Uani 1 1 d . . .
O1 O 0.93567(10) -0.10213(19) 0.50040(9) 0.0387(4) Uani 1 1 d . . .
O2 O 0.81373(11) -0.05216(16) 0.61099(12) 0.0484(5) Uani 1 1 d . . .
O3 O 0.99645(13) -0.03915(18) 0.64411(10) 0.0443(4) Uani 1 1 d . . .
C1 C 0.74434(17) 0.0316(3) 0.63944(17) 0.0483(6) Uani 1 1 d . . .
H1A H 0.7465 0.1308 0.6178 0.058 Uiso 1 1 calc R . .
C2 C 0.86859(18) -0.1983(3) 0.47539(15) 0.0523(7) Uani 1 1 d . . .
H2A H 0.8330 -0.2300 0.5176 0.063 Uiso 1 1 calc R . .
C3 C 0.99183(17) -0.1896(3) 0.66198(14) 0.0437(5) Uani 1 1 d . . .
H3A H 0.9413 -0.2340 0.6363 0.052 Uiso 1 1 calc R . .
C12 C 0.66056(19) -0.0400(3) 0.6179(3) 0.0720(10) Uani 1 1 d . . .
H12A H 0.6563 -0.0426 0.5652 0.108 Uiso 1 1 calc R . .
H12B H 0.6117 0.0150 0.6376 0.108 Uiso 1 1 calc R . .
H12C H 0.6592 -0.1391 0.6368 0.108 Uiso 1 1 calc R . .
C22 C 0.9141(3) -0.3289(5) 0.4441(3) 0.0883(15) Uani 1 1 d . . .
H22A H 0.9580 -0.3637 0.4782 0.132 Uiso 1 1 calc R . .
H22B H 0.9423 -0.3019 0.3987 0.132 Uiso 1 1 calc R . .
H22C H 0.8717 -0.4059 0.4351 0.132 Uiso 1 1 calc R . .
C32 C 1.0741(2) -0.2625(4) 0.6370(2) 0.0762(10) Uani 1 1 d . . .
H32A H 1.0774 -0.2585 0.5843 0.114 Uiso 1 1 calc R . .
H32B H 1.0740 -0.3639 0.6527 0.114 Uiso 1 1 calc R . .
H32C H 1.1243 -0.2125 0.6578 0.114 Uiso 1 1 calc R . .
C21 C 0.8114(3) -0.1195(7) 0.4235(2) 0.0998(16) Uani 1 1 d . . .
H21A H 0.7850 -0.0361 0.4477 0.150 Uiso 1 1 calc R . .
H21B H 0.7658 -0.1849 0.4064 0.150 Uiso 1 1 calc R . .
H21C H 0.8460 -0.0860 0.3825 0.150 Uiso 1 1 calc R . .
C31 C 0.9783(3) -0.2037(4) 0.74157(17) 0.0694(9) Uani 1 1 d . . .
H31A H 0.9259 -0.1505 0.7556 0.104 Uiso 1 1 calc R . .
H31B H 1.0285 -0.1635 0.7671 0.104 Uiso 1 1 calc R . .
H31C H 0.9716 -0.3062 0.7542 0.104 Uiso 1 1 calc R . .
C11 C 0.7529(3) 0.0443(5) 0.7198(2) 0.0945(14) Uani 1 1 d . . .
H11A H 0.8067 0.0957 0.7316 0.142 Uiso 1 1 calc R . .
H11B H 0.7543 -0.0527 0.7412 0.142 Uiso 1 1 calc R . .
H11C H 0.7034 0.0982 0.7391 0.142 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sb Sb -0.5866 1.5461 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Sb1 O1 95.25(8) . . ?
O3 Sb1 O2 95.14(8) . . ?
O1 Sb1 O2 91.23(7) . . ?
C2 O1 Sb1 124.11(15) . . ?
C1 O2 Sb1 119.15(14) . . ?
C3 O3 Sb1 121.70(15) . . ?
O2 C1 C11 110.2(3) . . ?
O2 C1 C12 107.9(2) . . ?
C11 C1 C12 112.0(3) . . ?
O2 C1 H1A 108.9 . . ?
C11 C1 H1A 108.9 . . ?
C12 C1 H1A 108.9 . . ?
O1 C2 C21 109.4(3) . . ?
O1 C2 C22 106.4(2) . . ?
C21 C2 C22 114.5(4) . . ?
O1 C2 H2A 108.8 . . ?
C21 C2 H2A 108.8 . . ?
C22 C2 H2A 108.8 . . ?
O3 C3 C31 108.7(2) . . ?
O3 C3 C32 108.7(2) . . ?
C31 C3 C32 112.4(3) . . ?
O3 C3 H3A 109.0 . . ?
C31 C3 H3A 109.0 . . ?
C32 C3 H3A 109.0 . . ?
C1 C12 H12A 109.5 . . ?
C1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C2 C22 H22A 109.5 . . ?
C2 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C2 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C3 C32 H32A 109.5 . . ?
C3 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C3 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C2 C21 H21A 109.5 . . ?
C2 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C2 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C3 C31 H31A 109.5 . . ?
C3 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C3 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C1 C11 H11A 109.5 . . ?
C1 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C1 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Sb1 O3 1.9346(19) . ?
Sb1 O1 1.9731(17) . ?
Sb1 O2 1.9758(17) . ?
O1 C2 1.440(3) . ?
O2 C1 1.422(3) . ?
O3 C3 1.430(3) . ?
C1 C11 1.502(5) . ?
C1 C12 1.506(4) . ?
C1 H1A 1.0000 . ?
C2 C21 1.494(5) . ?
C2 C22 1.512(5) . ?
C2 H2A 1.0000 . ?
C3 C31 1.498(4) . ?
C3 C32 1.509(4) . ?
C3 H3A 1.0000 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
O3 Sb1 O1 C2 115.5(2) . . . . ?
O2 Sb1 O1 C2 20.2(2) . . . . ?
O3 Sb1 O2 C1 117.6(2) . . . . ?
O1 Sb1 O2 C1 -147.0(2) . . . . ?
O1 Sb1 O3 C3 -48.68(19) . . . . ?
O2 Sb1 O3 C3 43.03(19) . . . . ?
Sb1 O2 C1 C11 -94.3(3) . . . . ?
Sb1 O2 C1 C12 143.2(2) . . . . ?
Sb1 O1 C2 C21 78.6(3) . . . . ?
Sb1 O1 C2 C22 -157.3(2) . . . . ?
Sb1 O3 C3 C31 -122.8(2) . . . . ?
Sb1 O3 C3 C32 114.6(2) . . . . ?
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 ChemSpider 21170559
