Palladium(ii)- and platinum(ii)phenyl-2,6-bis(oxazole) pincer complexes: Syntheses, crystal structures, and photophysical properties.
Xu, Gang; Luo, Qunli; Eibauer, Stefan; Rausch, Andreas F.; Stempfhuber, Sabine; Zabel, Manfred; Yersin, Hartmut; Reiser, Oliver; Dalton transactions (Cambridge, England : 2003) 40 (2011) 8800–8806; doi:10.1039/c1dt10369e

data_7016399
_publ_section_title
;
 Palladium(ii)- and platinum(ii)phenyl-2,6-bis(oxazole) pincer
 complexes: Syntheses, crystal structures, and photophysical
 properties.
;
_journal_issue                   35
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              8800
_journal_page_last               8806
_journal_paper_doi               10.1039/c1dt10369e
_journal_volume                  40
_journal_year                    2011
_chemical_compound_source        'see text'
_chemical_formula_moiety         'C16 H15 Br N2 O4 Pd'
_chemical_formula_structural     'C16 H15 Br N2 O4 Pd'
_chemical_formula_sum            'C16 H15 Br N2 O4 Pd'
_chemical_formula_weight         485.62
_chemical_name_systematic        ' ?'
_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
_cell_angle_alpha                90
_cell_angle_beta                 90.828(12)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5601(8)
_cell_length_b                   9.3101(6)
_cell_length_c                   24.686(3)
_cell_measurement_reflns_used    8000
_cell_measurement_temperature    173
_cell_measurement_theta_max      25.87
_cell_measurement_theta_min      3.18
_cell_volume                     1737.3(3)
_computing_cell_refinement       'STOE (1998)'
_computing_data_collection       'STOE (1998)'
_computing_data_reduction        'STOE (1998)'
_computing_molecular_graphics    'PLATON (Spek, 1990)'
_computing_publication_material  'PLATON (Spek, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR-97 (Altomare, 1993)'
_diffrn_ambient_temperature      173(1)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'STOE-IPDS diffractometer'
_diffrn_measurement_method       rotation
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0360
_diffrn_reflns_av_sigmaI/netI    0.0211
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            19590
_diffrn_reflns_reduction_process ' ?'
_diffrn_reflns_theta_full        25.87
_diffrn_reflns_theta_max         25.87
_diffrn_reflns_theta_min         3.18
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    3.390
_exptl_absorpt_correction_T_max  0.7642
_exptl_absorpt_correction_T_min  0.4459
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details
'analytical from crystal shape (X-SHAPE, X-RED. STOE, 1996)'
_exptl_crystal_colour            'light yellow'
_exptl_crystal_density_diffrn    1.857
_exptl_crystal_density_method    'Not Measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             952
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.680
_refine_diff_density_min         -0.290
_refine_diff_density_rms         0.089
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.969
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3360
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.969
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0226
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0422P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0560
_refine_ls_wR_factor_ref         0.0571
_reflns_number_gt                2905
_reflns_number_total             3360
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            c1dt10369e.txt
_cod_data_source_block           e027
_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_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        1737.4(3)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               7016399