Oxazoles revisited: On the nature of binding of benzoxazole and 2-methylbenzoxazole with the zinc and palladium halides.
Jones, Roderick C.; Chojnacka, Maja W.; Quail, J. Wilson; Gardiner, Michael G.; Decken, Andreas; Yates, Brian F.; Gossage, Robert A.; Dalton transactions (Cambridge, England : 2003) 40 (2011) 1594–1600; doi:10.1039/c0dt01266a

data_7014902
_publ_section_title
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 Oxazoles revisited: On the nature of binding of benzoxazole and
 2-methylbenzoxazole with the zinc and palladium halides.
;
_journal_issue                   7
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1594
_journal_page_last               1600
_journal_paper_doi               10.1039/c0dt01266a
_journal_volume                  40
_journal_year                    2011
_chemical_formula_moiety         'C26 H22 N4 O4 Pd'
_chemical_formula_sum            'C26 H22 N4 O4 Pd'
_chemical_formula_weight         560.88
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_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                 92.225(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   12.005(4)
_cell_length_b                   18.8040(14)
_cell_length_c                   19.2330(14)
_cell_measurement_reflns_used    37738
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.42
_cell_measurement_theta_min      1.65
_cell_volume                     4338.4(15)
_computing_cell_refinement       XDS
_computing_data_collection       BLU-ICE
_computing_data_reduction        XDS
_computing_molecular_graphics
;
'X-SEED (Barbour, 2008) and ORTEPIII (Farrugia, 1998)'
;
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 'ADSC Q210'
_diffrn_measured_fraction_theta_full 0.906
_diffrn_measured_fraction_theta_max 0.906
_diffrn_measurement_device_type  '3-BM1 Australian Synchrotron'
_diffrn_measurement_method       Rotation
_diffrn_radiation_monochromator  Si<111>
_diffrn_radiation_source         'synchrotron BM'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.77487
_diffrn_reflns_av_R_equivalents  0.0575
_diffrn_reflns_av_sigmaI/netI    0.0326
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            47831
_diffrn_reflns_theta_full        26.42
_diffrn_reflns_theta_max         26.42
_diffrn_reflns_theta_min         1.65
_exptl_absorpt_coefficient_mu    0.900
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.717
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2272
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.02
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.823
_refine_diff_density_min         -1.778
_refine_diff_density_rms         0.110
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.070
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     655
_refine_ls_number_reflns         6240
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.070
_refine_ls_R_factor_all          0.0384
_refine_ls_R_factor_gt           0.0350
_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^)+(0.0524P)^2^+8.9153P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0925
_refine_ls_wR_factor_ref         0.0945
_reflns_number_gt                5687
_reflns_number_total             6240
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            C0DT01266A.TXT
_cod_data_source_block           c:\
_cod_original_cell_volume        4338.4(14)
_cod_original_sg_symbol_Hall     '-P 2byc'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7014902
_plat029_alert_3_a
;
PROBLEM: diffrn measured fraction theta full Low ....... 0.91

RESPONSE: This is due to the limitations of the instrument available
at the Australian Synchrotron operating under rotation data collection
with a fixed detector and affects some high angle data
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_plat112_alert_2_b
;
PROBLEM: ADDSYM Detects Additional (Pseudo) Symm. Elem... Y

RESPONSE: Checked platon addsymm no spacegroup
or symmetry change suggested. Checked xprep
no viable higher centred option (C, F,....,)
with an acceptable Rint was suggested.
;