<i>mer</i>-Tris[2-(5-bromo-2-hydroxyphenyl)-2-oxazolinato]aluminium(III) methanol solvate
Hoveyda, H. R.; Orvig, Chris; Rettig, Steven J.; Acta Crystallographica Section C 50 (1994) 1906–1909; doi:10.1107/S0108270194007729

data_2010253
_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
;
 <i>mer</i>-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       \w/2\q
_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