Tris[2-(2-oxidophenyl)-5-phenyl-1,3,4-oxadiazole-κ^2^<i>O</i>^2^,<i>N</i>^3^]aluminium 0.167-hydrate
Alice Dawson; Jia-Fu Wang; Michael D. Carducci; Eugene A. Mash; Acta Crystallographica Section E 60 (2004) m1644–m1646; doi:10.1107/S1600536804025243

data_2204493
_publ_section_title
;Tris[2-(2-oxidophenyl)-5-phenyl-1,3,4-oxadiazole-\k^2^<i>O</i>^2^,<i>N</i>^3^]aluminium
 0.167-hydrate
;
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m1644
_journal_page_last               m1646
_journal_paper_doi               10.1107/S1600536804025243
_journal_volume                  60
_journal_year                    2004
_chemical_formula_moiety         '[Al (C14 H9 N2 O2)3] 0.167H2 O1'
_chemical_formula_sum            'C42 H27.33 Al N6 O6.167'
_chemical_formula_weight         741.68
_chemical_name_common            ALPOP
_chemical_name_systematic
;
Tris[2-(2-hydroxyphenyl)-5-phenyl-1,3,4-oxadiazolato]aluminium
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 91.8281(17)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   15.3472(11)
_cell_length_b                   19.6520(14)
_cell_length_c                   36.444(3)
_cell_measurement_reflns_used    1889
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      17.7
_cell_measurement_theta_min      2.15
_cell_volume                     10986.0(14)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2001)'
_computing_molecular_graphics    'SHELXL97 (Sheldrick, 1997)'
_computing_publication_material  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_refinement  'SHELXH97  (Sheldrick, 1997)'
_computing_structure_solution    'SHELXM (Schneider & Sheldrick, 2002)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 0
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART1000 CCD'
_diffrn_measurement_method       '\f and \w'
_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  0.2577
_diffrn_reflns_av_sigmaI/netI    0.1900
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            93111
_diffrn_reflns_theta_full        23.29
_diffrn_reflns_theta_max         23.29
_diffrn_reflns_theta_min         1.12
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.114
_exptl_absorpt_correction_T_max  0.980
_exptl_absorpt_correction_T_min  0.814
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2002)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.345
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             4604
_exptl_crystal_size_max          0.207
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.158
_refine_diff_density_max         0.496
_refine_diff_density_min         -0.435
_refine_ls_extinction_coef       0.00096(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXH97
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1556
_refine_ls_number_reflns         15811
_refine_ls_number_restraints     227
_refine_ls_restrained_S_all      1.011
_refine_ls_R_factor_all          0.2163
_refine_ls_R_factor_gt           0.0743
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0935P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1587
_refine_ls_wR_factor_ref         0.2349
_reflns_number_gt                6575
_reflns_number_total             15811
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fl6121.cif
_cod_data_source_block           I
_cod_original_cell_volume        10986.0(13)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        'C42 H27.33 Al1 N6 O6.167'
_cod_database_code               2204493
_cod_database_fobs_code          2204493