#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:07:13 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178491 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/02/4060229.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_4060229
loop_
_publ_author_name
'Józef Utko'
'Agnieszka Lizurek'
'Lucjan B. Jerzykiewicz'
'Piotr Sobota'
_publ_section_title
;
 Syntheses and Molecular Structure of [Mg2(OR)4(AlMe3)2] and
 [ZrCl3(OR)2(AlMe2)] (OR =1-methoxy-2-propoxide)
;
_journal_name_full               Organometallics
_journal_page_first              296
_journal_page_last               298
_journal_paper_doi               10.1021/om034263o
_journal_volume                  23
_journal_year                    2004
_chemical_formula_moiety         '2(C11 H27 Al Mg O4)'
_chemical_formula_sum            'C22 H54 Al2 Mg2 O8'
_chemical_formula_weight         549.24
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_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                 114.49(1)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.155(1)
_cell_length_b                   22.599(3)
_cell_length_c                   9.644(2)
_cell_measurement_reflns_used    3274
_cell_measurement_temperature    100(1)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      2
_cell_volume                     1617.4(4)
_computing_cell_refinement       'Kuma CCDKM4 software, version 1.166'
_computing_data_collection       'Kuma CCDKM4 software, version 1.166'
_computing_data_reduction        'Kuma CCDKM4 software, version 1.166'
_computing_molecular_graphics    'SHELXTL-NT V5.1, Bruker AXS 1999'
_computing_publication_material  'SHELXTL-NT V5.1, Bruker AXS 1999'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(1)
_diffrn_measured_fraction_theta_full 0.935
_diffrn_measured_fraction_theta_max 0.935
_diffrn_measurement_device_type  'Kuma KM4CCD kappa-axis diffractometer'
_diffrn_measurement_method       ω
_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  0.0370
_diffrn_reflns_av_sigmaI/netI    0.0392
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            10951
_diffrn_reflns_theta_full        28.47
_diffrn_reflns_theta_max         28.47
_diffrn_reflns_theta_min         3.56
_exptl_absorpt_coefficient_mu    0.165
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.128
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             600
_exptl_crystal_size_max          0.4
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.406
_refine_diff_density_min         -0.450
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.088
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         3807
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0643
_refine_ls_shift/su_max          1.557
_refine_ls_shift/su_mean         0.101
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0812P)²+1.3488P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1658
_refine_ls_wR_factor_ref         0.1791
_reflns_number_gt                2956
_reflns_number_total             3807
_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      'P 21/c'
_cod_database_code               4060229
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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
Al Al 0.31830(11) 0.35996(3) 0.81432(8) 0.0305(2) Uani 1 1 d . . .
Mg Mg 0.06994(12) 0.43684(4) 0.51687(9) 0.0307(2) Uani 1 1 d . . .
O10 O -0.1417(9) 0.3831(3) 0.3652(7) 0.0666(18) Uani 0.685(5) 1 d P A 1
O11 O 0.1164(2) 0.36030(7) 0.63359(19) 0.0297(5) Uani 0.685(5) 1 d P A 1
C11 C -0.0092(5) 0.26331(13) 0.6457(4) 0.0477(8) Uani 0.685(5) 1 d P A 1
H11A H 0.1033 0.2507 0.7243 0.072 Uiso 0.685(5) 1 calc PR A 1
H11B H -0.0694 0.2300 0.5837 0.072 Uiso 0.685(5) 1 calc PR A 1
H11C H -0.0837 0.2799 0.6912 0.072 Uiso 0.685(5) 1 calc PR A 1
H11D H 0.0210 0.2624 0.7530 0.072 Uiso 0.315(5) 1 calc PR A 2
H11E H 0.0912 0.2493 0.6274 0.072 Uiso 0.315(5) 1 calc PR A 2
H11F H -0.1118 0.2384 0.5932 0.072 Uiso 0.315(5) 1 calc PR A 2
C12 C 0.0253(5) 0.30934(17) 0.5483(5) 0.0371(10) Uani 0.685(5) 1 d P A 1
H12 H 0.1034 0.2914 0.5053 0.044 Uiso 0.685(5) 1 calc PR A 1
C13 C -0.1423(4) 0.32864(12) 0.4193(3) 0.0399(7) Uani 0.685(5) 1 d P A 1
H13A H -0.1684 0.3007 0.3364 0.048 Uiso 0.685(5) 1 calc PR A 1
H13B H -0.2403 0.3263 0.4513 0.048 Uiso 0.685(5) 1 calc PR A 1
H13C H -0.2710 0.3314 0.3904 0.060 Uiso 0.315(5) 1 calc PR A 2
H13D H -0.1214 0.2920 0.3768 0.060 Uiso 0.315(5) 1 calc PR A 2
C14 C -0.2459(5) 0.39531(14) 0.2085(3) 0.0532(9) Uani 0.685(5) 1 d P A 1
H14A H -0.2518 0.3606 0.1494 0.080 Uiso 0.685(5) 1 calc PR A 1
H14B H -0.1910 0.4269 0.1765 0.080 Uiso 0.685(5) 1 calc PR A 1
H14C H -0.3655 0.4067 0.1937 0.080 Uiso 0.685(5) 1 calc PR A 1
H14D H -0.2648 0.3667 0.1297 0.080 Uiso 0.315(5) 1 calc PR A 2
H14E H -0.2286 0.4337 0.1742 0.080 Uiso 0.315(5) 1 calc PR A 2
H14F H -0.3492 0.3962 0.2322 0.080 Uiso 0.315(5) 1 calc PR A 2
O10A O -0.0895(13) 0.3794(5) 0.3421(12) 0.0208(16) Uani 0.315(5) 1 d P A 2
C12A C -0.0515(11) 0.3233(3) 0.5905(9) 0.0257(17) Uiso 0.315(5) 1 d P A 2
H12A H -0.1290 0.3412 0.6342 0.031 Uiso 0.315(5) 1 calc PR A 2
O20 O 0.2622(4) 0.41846(11) 0.4233(3) 0.0651(8) Uani 1 1 d . B 1
O21 O 0.0662(2) 0.51120(8) 0.4053(2) 0.0350(4) Uani 1 1 d . . 1
C21 C 0.1414(8) 0.5599(2) 0.2153(7) 0.112(2) Uani 1 1 d . B 1
H21A H 0.0339 0.5516 0.1258 0.168 Uiso 1 1 calc R B 1
H21B H 0.2423 0.5621 0.1886 0.168 Uiso 1 1 calc R B 1
H21C H 0.1281 0.5970 0.2580 0.168 Uiso 1 1 calc R B 1
C22 C 0.1703(7) 0.51503(19) 0.3220(6) 0.0882(17) Uani 1 1 d . B 1
H22 H 0.2756 0.5332 0.4030 0.106 Uiso 1 1 calc R B 1
C23 C 0.2570(5) 0.46011(15) 0.3167(4) 0.0500(8) Uani 1 1 d . B 1
H23A H 0.1948 0.4431 0.2159 0.060 Uiso 1 1 calc R B 1
H23B H 0.3796 0.4686 0.3310 0.060 Uiso 1 1 calc R B 1
C24 C 0.3481(5) 0.36414(14) 0.4218(4) 0.0510(8) Uani 1 1 d . B 1
H24A H 0.2854 0.3450 0.3252 0.076 Uiso 1 1 calc R B 1
H24B H 0.3466 0.3390 0.5016 0.076 Uiso 1 1 calc R B 1
H24C H 0.4705 0.3715 0.4377 0.076 Uiso 1 1 calc R B 1
C1 C 0.3923(4) 0.44348(12) 0.8069(3) 0.0411(7) Uani 1 1 d . A 1
H1A H 0.4108 0.4496 0.7159 0.062 Uiso 1 1 calc R A 1
H1B H 0.5023 0.4515 0.8944 0.062 Uiso 1 1 calc R A 1
H1C H 0.2996 0.4696 0.8068 0.062 Uiso 1 1 calc R A 1
C2 C 0.4943(4) 0.29944(13) 0.8115(4) 0.0459(7) Uani 1 1 d . A 1
H2A H 0.4306 0.2667 0.7491 0.069 Uiso 1 1 calc R A 1
H2B H 0.5645 0.2859 0.9135 0.069 Uiso 1 1 calc R A 1
H2C H 0.5726 0.3166 0.7707 0.069 Uiso 1 1 calc R A 1
C3 C 0.2552(5) 0.34584(16) 0.9893(3) 0.0527(8) Uani 1 1 d . A 1
H3A H 0.2922 0.3792 1.0570 0.079 Uiso 1 1 calc R A 1
H3B H 0.3156 0.3109 1.0428 0.079 Uiso 1 1 calc R A 1
H3C H 0.1273 0.3406 0.9528 0.079 Uiso 1 1 calc R A 1
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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Al Al 0.0645 0.0514 '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
O11 Al C3 111.19(13) . .
O11 Al C2 110.97(11) . .
C3 Al C2 110.10(14) . .
O11 Al C1 97.35(10) . .
C3 Al C1 111.86(15) . .
C2 Al C1 114.81(14) . .
O11 Al Mg 34.21(5) . .
C3 Al Mg 123.45(11) . .
C2 Al Mg 123.04(10) . .
C1 Al Mg 63.16(8) . .
O21 Mg O21 79.49(8) 3_566 .
O21 Mg O11 107.75(8) 3_566 .
O21 Mg O11 170.43(9) . .
O21 Mg O10A 114.6(2) 3_566 .
O21 Mg O10A 102.9(3) . .
O11 Mg O10A 80.1(3) . .
O21 Mg O10 100.3(2) 3_566 .
O21 Mg O10 106.56(18) . .
O11 Mg O10 78.71(17) . .
O10A Mg O10 15.3(2) . .
O21 Mg O20 154.36(10) 3_566 .
O21 Mg O20 77.66(8) . .
O11 Mg O20 93.89(8) . .
O10A Mg O20 82.0(2) . .
O10 Mg O20 97.3(2) . .
O21 Mg Mg 40.02(5) 3_566 3_566
O21 Mg Mg 39.47(6) . 3_566
O11 Mg Mg 147.35(8) . 3_566
O10A Mg Mg 114.5(3) . 3_566
O10 Mg Mg 107.56(18) . 3_566
O20 Mg Mg 116.30(8) . 3_566
O21 Mg Al 103.08(6) 3_566 .
O21 Mg Al 142.61(7) . .
O11 Mg Al 30.86(5) . .
O10A Mg Al 109.3(3) . .
O10 Mg Al 109.53(17) . .
O20 Mg Al 88.35(7) . .
Mg Mg Al 131.76(4) 3_566 .
C13 O10 C14 119.8(4) . .
C13 O10 Mg 113.0(4) . .
C14 O10 Mg 125.4(4) . .
C12 O11 Al 126.16(19) . .
C12 O11 Mg 115.96(19) . .
Al O11 Mg 114.93(9) . .
O11 C12 C13 108.9(3) . .
O11 C12 C11 112.6(3) . .
C13 C12 C11 112.4(3) . .
O10 C13 C12 116.6(3) . .
C23 O20 C24 116.5(2) . .
C23 O20 Mg 112.21(18) . .
C24 O20 Mg 128.4(2) . .
C22 O21 Mg 139.4(2) . 3_566
C22 O21 Mg 119.23(18) . .
Mg O21 Mg 100.51(8) 3_566 .
C21 C22 O21 121.0(3) . .
C21 C22 C23 122.4(3) . .
O21 C22 C23 113.1(3) . .
O20 C23 C22 115.2(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Al O11 1.8357(18) .
Al C3 1.984(3) .
Al C2 1.991(3) .
Al C1 1.992(3) .
Al Mg 3.2454(12) .
Mg O21 1.966(2) 3_566
Mg O21 1.9890(19) .
Mg O11 2.0123(18) .
Mg O10A 2.098(11) .
Mg O10 2.122(6) .
Mg O20 2.149(3) .
Mg Mg 3.0411(17) 3_566
O10 C13 1.338(7) .
O10 C14 1.420(6) .
O11 C12 1.431(4) .
C11 C12 1.504(5) .
C12 C13 1.482(5) .
O20 C23 1.381(4) .
O20 C24 1.416(3) .
O21 C22 1.392(4) .
O21 Mg 1.966(2) 3_566
C21 C22 1.394(5) .
C22 C23 1.440(5) .
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_4
O11 Al Mg O21 102.78(12) . 3_566
C3 Al Mg O21 24.37(15) . 3_566
C2 Al Mg O21 -178.58(13) . 3_566
C1 Al Mg O21 -75.18(12) . 3_566
O11 Al Mg O21 -167.46(16) . .
C3 Al Mg O21 114.13(17) . .
C2 Al Mg O21 -88.82(16) . .
C1 Al Mg O21 14.58(15) . .
C3 Al Mg O11 -78.40(17) . .
C2 Al Mg O11 78.64(16) . .
C1 Al Mg O11 -177.95(15) . .
O11 Al Mg O10A -19.5(2) . .
C3 Al Mg O10A -97.9(2) . .
C2 Al Mg O10A 59.1(2) . .
C1 Al Mg O10A 162.5(2) . .
O11 Al Mg O10 -3.3(2) . .
C3 Al Mg O10 -81.7(3) . .
C2 Al Mg O10 75.3(2) . .
C1 Al Mg O10 178.8(2) . .
O11 Al Mg O20 -100.41(13) . .
C3 Al Mg O20 -178.81(15) . .
C2 Al Mg O20 -21.77(15) . .
C1 Al Mg O20 81.64(14) . .
O11 Al Mg Mg 134.95(13) . 3_566
C3 Al Mg Mg 56.54(15) . 3_566
C2 Al Mg Mg -146.42(13) . 3_566
C1 Al Mg Mg -43.01(12) . 3_566
O21 Mg O10 C13 -105.2(5) 3_566 .
O21 Mg O10 C13 172.9(4) . .
O11 Mg O10 C13 1.1(4) . .
O10A Mg O10 C13 94.7(18) . .
O20 Mg O10 C13 93.6(5) . .
Mg Mg O10 C13 -145.8(4) 3_566 .
Al Mg O10 C13 2.8(5) . .
O21 Mg O10 C14 90.2(5) 3_566 .
O21 Mg O10 C14 8.2(6) . .
O11 Mg O10 C14 -163.5(6) . .
O10A Mg O10 C14 -69.9(16) . .
O20 Mg O10 C14 -71.0(6) . .
Mg Mg O10 C14 49.6(6) 3_566 .
Al Mg O10 C14 -161.8(5) . .
C3 Al O11 C12 -81.6(3) . .
C2 Al O11 C12 41.3(3) . .
C1 Al O11 C12 161.5(3) . .
Mg Al O11 C12 159.6(3) . .
C3 Al O11 Mg 118.76(14) . .
C2 Al O11 Mg -118.33(14) . .
C1 Al O11 Mg 1.84(14) . .
O21 Mg O11 C12 112.4(2) 3_566 .
O21 Mg O11 C12 -109.3(5) . .
O10A Mg O11 C12 -0.5(3) . .
O10 Mg O11 C12 15.1(3) . .
O20 Mg O11 C12 -81.6(3) . .
Mg Mg O11 C12 120.1(2) 3_566 .
Al Mg O11 C12 -161.8(3) . .
O21 Mg O11 Al -85.86(12) 3_566 .
O21 Mg O11 Al 52.5(6) . .
O10A Mg O11 Al 161.3(2) . .
O10 Mg O11 Al 176.8(2) . .
O20 Mg O11 Al 80.20(13) . .
Mg Mg O11 Al -78.16(17) 3_566 .
Al O11 C12 C13 173.7(2) . .
Mg O11 C12 C13 -26.9(4) . .
Al O11 C12 C11 48.3(4) . .
Mg O11 C12 C11 -152.3(2) . .
C14 O10 C13 C12 149.0(5) . .
Mg O10 C13 C12 -16.6(6) . .
O11 C12 C13 O10 28.2(5) . .
C11 C12 C13 O10 153.7(5) . .
O21 Mg O20 C23 -38.9(4) 3_566 .
O21 Mg O20 C23 -11.4(2) . .
O11 Mg O20 C23 173.1(2) . .
O10A Mg O20 C23 93.7(4) . .
O10 Mg O20 C23 94.0(3) . .
Mg Mg O20 C23 -19.7(3) 3_566 .
Al Mg O20 C23 -156.5(3) . .
O21 Mg O20 C24 161.2(3) 3_566 .
O21 Mg O20 C24 -171.4(3) . .
O11 Mg O20 C24 13.2(3) . .
O10A Mg O20 C24 -66.2(4) . .
O10 Mg O20 C24 -65.9(3) . .
Mg Mg O20 C24 -179.6(3) 3_566 .
Al Mg O20 C24 43.6(3) . .
O21 Mg O21 C22 171.3(4) 3_566 .
O11 Mg O21 C22 31.4(7) . .
O10A Mg O21 C22 -75.6(4) . .
O10 Mg O21 C22 -91.0(4) . .
O20 Mg O21 C22 3.0(3) . .
Mg Mg O21 C22 171.3(4) 3_566 .
Al Mg O21 C22 73.4(4) . .
O21 Mg O21 Mg 0.0 3_566 3_566
O11 Mg O21 Mg -139.9(5) . 3_566
O10A Mg O21 Mg 113.1(2) . 3_566
O10 Mg O21 Mg 97.7(2) . 3_566
O20 Mg O21 Mg -168.28(12) . 3_566
Al Mg O21 Mg -97.85(11) . 3_566
Mg O21 C22 C21 -28.1(9) 3_566 .
Mg O21 C22 C21 165.1(5) . .
Mg O21 C22 C23 172.4(2) 3_566 .
Mg O21 C22 C23 5.7(6) . .
C24 O20 C23 C22 -179.4(4) . .
Mg O20 C23 C22 18.0(5) . .
C21 C22 C23 O20 -175.0(5) . .
O21 C22 C23 O20 -15.9(6) . .
