#------------------------------------------------------------------------------
#$Date: 2016-02-20 00:18:51 +0200 (Sat, 20 Feb 2016) $
#$Revision: 176760 $
#$URL: svn://www.crystallography.net/cod/cif/2/01/02/2010253.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2010253
loop_
_publ_author_name
'Hoveyda, H. R.'
'Orvig, Chris'
'Rettig, Steven J.'
_publ_contact_author
;
Dr. Steven J. Rettig
Department of Chemistry
University of British Columbia
2036 Main Mall
Vancouver, B.C.
Canada V6T 1Z1
;
_publ_section_title
;
 mer-Tris[2-(5-bromo-2-hydroxyphenyl)-2-oxazolinato]aluminium(III)
 methanol solvate
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1906
_journal_page_last               1909
_journal_paper_doi               10.1107/S0108270194007729
_journal_volume                  50
_journal_year                    1994
_chemical_formula_moiety         'C27 H21 Al Br3 N3 O6, C H4 O'
_chemical_formula_structural     '(Al (C9 H7 Br N O2)3) (C H4 O)'
_chemical_formula_sum            'C28 H25 Al Br3 N3 O7'
_chemical_formula_weight         782.21
_chemical_name_systematic
;
Tris[2-(5'-bromo-2'-hydroxyphenyl)-2-oxazolinato]aluminum(III) methanol
solvate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                106.387(8)
_cell_angle_beta                 106.950(10)
_cell_angle_gamma                75.253(6)
_cell_formula_units_Z            2
_cell_length_a                   11.9780(10)
_cell_length_b                   13.2165(8)
_cell_length_c                   10.375(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0
_cell_measurement_theta_max      113.9
_cell_measurement_theta_min      109.6
_cell_volume                     1480.5(3)
_computing_cell_refinement       ' MSC/AFC Diffractometer Control Software'
_computing_data_collection
; MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1985)
;
_computing_data_reduction
' TEXSAN (Molecular Structure Corporation, 1992)'
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_diffrn_ambient_temperature      294.2
_diffrn_measurement_device       AFC-6S
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  2.21
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            6400
_diffrn_reflns_theta_max         77.50
_diffrn_reflns_theta_min         3.5
_diffrn_standards_decay_%        none
_diffrn_standards_interval_count 200
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.787
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.452
_exptl_absorpt_correction_type
' empirical based on \y scans for 3 reflections'
_exptl_absorpt_process_details   psi-scan
_exptl_crystal_colour            pink
_exptl_crystal_density_diffrn    1.755
_exptl_crystal_description       plate
_exptl_crystal_F_000             776
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.66
_refine_diff_density_min         -0.78
_refine_ls_extinction_coef       4.0E-6(3)
_refine_ls_extinction_method     'Zachariasen type 2, Gaussian isotropic'
_refine_ls_goodness_of_fit_obs   3.460
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     384
_refine_ls_number_reflns         5266
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.0390
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_obs         0.0560
_reflns_number_observed          5266
_reflns_number_total             6400
_reflns_observed_criterion       I>=3\s(I)
_cod_data_source_file            bk1052.cif
_cod_data_source_block           AlBroz3
_cod_depositor_comments
;
The following automatic conversions were performed:

'_atom_site_thermal_displace_type' tag value 'Uij' was replaced with
'Uani' value 67 times.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 
;
_cod_original_cell_volume        1480.4(3)
_cod_database_code               2010253
loop_
_symmetry_equiv_pos_as_xyz
'+x,  +y,  +z'
'-x,  -y,  -z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_thermal_displace_type
_atom_site_calc_flag
_atom_site_calc_attached_atom
Br(1) 0.53439(4) 0.34713(4) -0.21242(5) 0.06060(10) Uani ? ?
Br(2) 0.20419(5) -0.14550(4) -0.53171(5) 0.06870(10) Uani ? ?
Br(3) -0.35934(4) 0.42750(4) 0.48365(5) 0.06880(10) Uani ? ?
Al(1) 0.13485(7) 0.24979(6) 0.11986(9) 0.0307(3) Uani ? ?
O(1) 0.2165(2) 0.5330(2) 0.1050(3) 0.0466(6) Uani ? ?
O(2) 0.3003(2) 0.2178(2) 0.1421(2) 0.0384(5) Uani ? ?
O(3) 0.1674(2) -0.0825(2) -0.0104(2) 0.0440(6) Uani ? ?
O(4) 0.1062(2) 0.2296(2) -0.0688(2) 0.0360(5) Uani ? ?
O(5) 0.1091(2) 0.3428(2) 0.5322(2) 0.0462(6) Uani ? ?
O(6) -0.0264(2) 0.2871(2) 0.1047(2) 0.0345(5) Uani ? ?
O(7) 0.4085(3) 0.0319(3) 0.2408(5) 0.0840(10) Uani ? ?
N(1) 0.1472(2) 0.4037(2) 0.1400(3) 0.0339(6) Uani ? ?
N(2) 0.1400(2) 0.0920(2) 0.0949(3) 0.0317(6) Uani ? ?
N(3) 0.1572(2) 0.2796(2) 0.3268(3) 0.0351(6) Uani ? ?
C(1) 0.0668(3) 0.5035(2) 0.1862(3) 0.0406(8) Uani ? ?
C(2) 0.1201(3) 0.5919(2) 0.1723(4) 0.0431(9) Uani ? ?
C(3) 0.2246(3) 0.4289(2) 0.0979(3) 0.0344(8) Uani ? ?
C(4) 0.3206(3) 0.3529(2) 0.0423(3) 0.0370(8) Uani ? ?
C(5) 0.3542(3) 0.2494(2) 0.0693(4) 0.0379(8) Uani ? ?
C(6) 0.4481(3) 0.1798(3) 0.0162(5) 0.0520(10) Uani ? ?
C(7) 0.5007(3) 0.2093(3) -0.0658(5) 0.0530(10) Uani ? ?
C(8) 0.4632(3) 0.3102(3) -0.0946(4) 0.0444(9) Uani ? ?
C(9) 0.3755(3) 0.3831(3) -0.0392(3) 0.0391(8) Uani ? ?
C(10) 0.1363(3) 0.0362(2) 0.1982(3) 0.0377(8) Uani ? ?
C(11) 0.1625(3) -0.0819(3) 0.1283(3) 0.0399(8) Uani ? ?
C(12) 0.1558(2) 0.0203(2) -0.0150(3) 0.0317(7) Uani ? ?
C(13) 0.1573(3) 0.0390(2) -0.1459(3) 0.0334(8) Uani ? ?
C(14) 0.1284(3) 0.1448(2) -0.1648(3) 0.0329(8) Uani ? ?
C(15) 0.1201(3) 0.1594(3) -0.2972(4) 0.0454(9) Uani ? ?
C(16) 0.1406(4) 0.0738(3) -0.4032(4) 0.0520(10) Uani ? ?
C(17) 0.1700(3) -0.0295(3) -0.3825(4) 0.0456(9) Uani ? ?
C(18) 0.1780(3) -0.0483(2) -0.2561(3) 0.0412(8) Uani ? ?
C(19) 0.2726(3) 0.2812(3) 0.4300(4) 0.0520(10) Uani ? ?
C(20) 0.2383(3) 0.3263(3) 0.5674(4) 0.0520(10) Uani ? ?
C(21) 0.0746(3) 0.3150(2) 0.3933(3) 0.0335(8) Uani ? ?
C(22) -0.0528(3) 0.3306(2) 0.3348(3) 0.0336(7) Uani ? ?
C(23) -0.0962(3) 0.3159(2) 0.1900(3) 0.0321(7) Uani ? ?
C(24) -0.2200(3) 0.3354(3) 0.1379(3) 0.0384(8) Uani ? ?
C(25) -0.2966(3) 0.3665(3) 0.2236(4) 0.0441(9) Uani ? ?
C(26) -0.2521(3) 0.3803(3) 0.3655(4) 0.0438(9) Uani ? ?
C(27) -0.1319(3) 0.3626(3) 0.4218(3) 0.0417(9) Uani ? ?
C(28) 0.5219(6) 0.0412(7) 0.3220(8) 0.119(3) Uani ? ?
H(1) -0.0129 0.5041 0.1278 0.0487 Uani ? ?
H(2) 0.0648 0.5118 0.2814 0.0487 Uani ? ?
H(3) 0.1504 0.6354 0.2624 0.0517 Uani ? ?
H(4) 0.0617 0.6374 0.1158 0.0517 Uani ? ?
H(5) 0.4766 0.1095 0.0376 0.0620 Uani ? ?
H(6) 0.5643 0.1592 -0.1034 0.0634 Uani ? ?
H(7) 0.3519 0.4549 -0.0564 0.0469 Uani ? ?
H(8) 0.1962 0.0531 0.2829 0.0452 Uani ? ?
H(9) 0.0585 0.0555 0.2185 0.0452 Uani ? ?
H(10) 0.0998 -0.1175 0.1247 0.0479 Uani ? ?
H(11) 0.2378 -0.1172 0.1771 0.0479 Uani ? ?
H(12) 0.0994 0.2315 -0.3131 0.0545 Uani ? ?
H(13) 0.1346 0.0855 -0.4934 0.0620 Uani ? ?
H(14) 0.1978 -0.1212 -0.2430 0.0494 Uani ? ?
H(15) 0.3196 0.2093 0.4260 0.0619 Uani ? ?
H(16) 0.3170 0.3270 0.4148 0.0619 Uani ? ?
H(17) 0.2652 0.3937 0.6132 0.0619 Uani ? ?
H(18) 0.2722 0.2757 0.6269 0.0619 Uani ? ?
H(19) -0.2520 0.3267 0.0389 0.0461 Uani ? ?
H(20) -0.3817 0.3787 0.1851 0.0529 Uani ? ?
H(21) -0.1018 0.3722 0.5211 0.0500 Uani ? ?
H(22) 0.373(6) 0.080(5) 0.215(7) 0.11(2) Uani ? ?
H(23) 0.5607 -0.0256 0.3504 0.1425 Uani ? ?
H(24) 0.5677 0.0567 0.2690 0.1425 Uani ? ?
H(25) 0.5165 0.0990 0.4031 0.1425 Uani ? ?
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
Br -0.676 1.280 'International Tables'
Al 0.213 0.246 'International Tables'
O 0.049 0.032 'International Tables'
N 0.031 0.018 'International Tables'
C 0.018 0.009 'International Tables'
H 0.000 0.000 'International Tables'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
O(2) Al(1) O(4) 93.00(10) yes
O(2) Al(1) O(6) 177.20(10) yes
O(2) Al(1) N(1) 86.19(10) yes
O(2) Al(1) N(2) 87.93(10) yes
O(2) Al(1) N(3) 90.00(10) yes
O(4) Al(1) O(6) 88.82(10) yes
O(4) Al(1) N(1) 89.20(10) yes
O(4) Al(1) N(2) 89.10(10) yes
O(4) Al(1) N(3) 176.40(10) yes
O(6) Al(1) N(1) 91.68(10) yes
O(6) Al(1) N(2) 94.20(10) yes
O(6) Al(1) N(3) 88.17(10) yes
N(1) Al(1) N(2) 173.80(10) yes
N(1) Al(1) N(3) 88.90(10) yes
N(2) Al(1) N(3) 93.10(10) yes
C(2) O(1) C(3) 107.0(2) yes
Al(1) O(2) C(5) 122.7(2) yes
C(11) O(3) C(12) 106.8(2) yes
Al(1) O(4) C(14) 131.9(2) yes
C(20) O(5) C(21) 106.7(3) yes
Al(1) O(6) C(23) 135.9(2) yes
Al(1) N(1) C(1) 129.1(2) yes
Al(1) N(1) C(3) 123.0(2) yes
C(1) N(1) C(3) 107.5(2) yes
Al(1) N(2) C(10) 127.8(2) yes
Al(1) N(2) C(12) 124.3(2) yes
C(10) N(2) C(12) 107.8(2) yes
Al(1) N(3) C(19) 125.5(2) yes
Al(1) N(3) C(21) 126.3(2) yes
C(19) N(3) C(21) 107.5(3) yes
N(1) C(1) C(2) 104.3(3) yes
O(1) C(2) C(1) 103.5(2) yes
O(1) C(3) N(1) 117.2(3) yes
O(1) C(3) C(4) 117.6(3) yes
N(1) C(3) C(4) 125.2(3) yes
C(3) C(4) C(5) 119.1(3) yes
C(3) C(4) C(9) 119.7(3) yes
C(5) C(4) C(9) 121.2(3) yes
O(2) C(5) C(4) 122.2(3) yes
O(2) C(5) C(6) 120.6(3) yes
C(4) C(5) C(6) 117.2(3) yes
C(5) C(6) C(7) 121.3(3) yes
C(6) C(7) C(8) 120.1(3) yes
Br(1) C(8) C(7) 119.2(3) yes
Br(1) C(8) C(9) 120.2(3) yes
C(7) C(8) C(9) 120.6(3) yes
C(4) C(9) C(8) 119.4(3) yes
N(2) C(10) C(11) 103.7(2) yes
O(3) C(11) C(10) 104.7(2) yes
O(3) C(12) N(2) 116.8(3) yes
O(3) C(12) C(13) 116.3(3) yes
N(2) C(12) C(13) 126.9(3) yes
C(12) C(13) C(14) 119.4(3) yes
C(12) C(13) C(18) 120.1(3) yes
C(14) C(13) C(18) 120.3(3) yes
O(4) C(14) C(13) 124.0(3) yes
O(4) C(14) C(15) 118.1(3) yes
C(13) C(14) C(15) 117.9(3) yes
C(14) C(15) C(16) 121.1(3) yes
C(15) C(16) C(17) 120.2(3) yes
Br(2) C(17) C(16) 118.4(3) yes
Br(2) C(17) C(18) 120.5(3) yes
C(16) C(17) C(18) 121.1(3) yes
C(13) C(18) C(17) 119.4(3) yes
N(3) C(19) C(20) 104.0(3) yes
O(5) C(20) C(19) 104.7(3) yes
O(5) C(21) N(3) 116.9(3) yes
O(5) C(21) C(22) 116.0(3) yes
N(3) C(21) C(22) 127.1(3) yes
C(21) C(22) C(23) 119.4(3) yes
C(21) C(22) C(27) 120.2(3) yes
C(23) C(22) C(27) 120.4(3) yes
O(6) C(23) C(22) 122.8(3) yes
O(6) C(23) C(24) 119.6(3) yes
C(22) C(23) C(24) 117.6(3) yes
C(23) C(24) C(25) 121.6(3) yes
C(24) C(25) C(26) 119.9(3) yes
Br(3) C(26) C(25) 119.4(2) yes
Br(3) C(26) C(27) 119.7(3) yes
C(25) C(26) C(27) 120.9(3) yes
C(22) C(27) C(26) 119.6(3) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_1
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Br(1) C(8) ? ? 1.901(3) yes
Br(2) C(17) ? ? 1.905(3) yes
Br(3) C(26) ? ? 1.903(3) yes
Al(1) O(2) ? ? 1.876(2) yes
Al(1) O(4) ? ? 1.839(2) yes
Al(1) O(6) ? ? 1.839(2) yes
Al(1) N(1) ? ? 2.024(3) yes
Al(1) N(2) ? ? 2.015(3) yes
Al(1) N(3) ? ? 2.019(3) yes
O(1) C(2) ? ? 1.461(4) yes
O(1) C(3) ? ? 1.336(3) yes
O(2) C(5) ? ? 1.327(4) yes
O(3) C(11) ? ? 1.455(4) yes
O(3) C(12) ? ? 1.343(3) yes
O(4) C(14) ? ? 1.301(3) yes
O(5) C(20) ? ? 1.456(4) yes
O(5) C(21) ? ? 1.347(4) yes
O(6) C(23) ? ? 1.307(3) yes
O(7) C(28) ? ? 1.388(7) yes
N(1) C(1) ? ? 1.470(4) yes
N(1) C(3) ? ? 1.280(4) yes
N(2) C(10) ? ? 1.477(4) yes
N(2) C(12) ? ? 1.288(4) yes
N(3) C(19) ? ? 1.482(4) yes
N(3) C(21) ? ? 1.286(4) yes
C(1) C(2) ? ? 1.523(5) yes
C(3) C(4) ? ? 1.461(4) yes
C(4) C(5) ? ? 1.408(4) yes
C(4) C(9) ? ? 1.397(4) yes
C(5) C(6) ? ? 1.401(4) yes
C(6) C(7) ? ? 1.379(5) yes
C(7) C(8) ? ? 1.382(5) yes
C(8) C(9) ? ? 1.374(5) yes
C(10) C(11) ? ? 1.518(4) yes
C(12) C(13) ? ? 1.453(4) yes
C(13) C(14) ? ? 1.408(4) yes
C(13) C(18) ? ? 1.405(4) yes
C(14) C(15) ? ? 1.412(4) yes
C(15) C(16) ? ? 1.365(5) yes
C(16) C(17) ? ? 1.383(5) yes
C(17) C(18) ? ? 1.375(5) yes
C(19) C(20) ? ? 1.514(5) yes
C(21) C(22) ? ? 1.453(4) yes
C(22) C(23) ? ? 1.413(4) yes
C(22) C(27) ? ? 1.403(4) yes
C(23) C(24) ? ? 1.405(4) yes
C(24) C(25) ? ? 1.371(5) yes
C(25) C(26) ? ? 1.388(5) yes
C(26) C(27) ? ? 1.373(5) yes
