[2,6-Bis(5-ethoxy-1,3-oxazol-2-yl)-4-methoxyphenyl-κ^3^<i>N</i>,<i>C</i>^1^,<i>N</i>']bromidopalladium(II)
Nan, Wen-Hui; Tan, Jian-Ping; Luo, Qun-Li; Acta Crystallographica Section E 69 (2013) m31–m32; doi:10.1107/S1600536812049197

data_2237163
_publ_section_title
;
 [2,6-Bis(5-ethoxy-1,3-oxazol-2-yl)-4-methoxyphenyl-\k^3^<i>N</i>,<i>C</i>^1^,<i>N</i>']bromidopalladium(II)
;
_journal_coeditor_code           HY2606
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m31
_journal_page_last               m32
_journal_paper_doi               10.1107/S1600536812049197
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          '[Pd Br (C17 H17 N2 O5)]'
_chemical_formula_moiety         'C17 H17 Br N2 O5 Pd'
_chemical_formula_sum            'C17 H17 Br N2 O5 Pd'
_chemical_formula_weight         515.64
_chemical_name_systematic
;
[2,6-Bis(5-ethoxy-1,3-oxazol-2-yl)-4-methoxyphenyl-
\k^3^<i>N</i>,<i>C</i>^1^,<i>N</i>']bromidopalladium(II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                87.093(2)
_cell_angle_beta                 86.9740(10)
_cell_angle_gamma                85.793(2)
_cell_formula_units_Z            2
_cell_length_a                   9.0209(3)
_cell_length_b                   9.6544(3)
_cell_length_c                   10.9200(3)
_cell_measurement_reflns_used    15776
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.87
_cell_volume                     946.10(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'SMART (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics    'XP in SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'SHELXTL (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_detector_area_resol_mean 0.01
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEX CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0337
_diffrn_reflns_av_sigmaI/netI    0.0285
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            15776
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    3.122
_exptl_absorpt_correction_T_max  0.3913
_exptl_absorpt_correction_T_min  0.3471
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.810
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             508
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.41
_exptl_crystal_size_min          0.37
_refine_diff_density_max         0.717
_refine_diff_density_min         -1.251
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     235
_refine_ls_number_reflns         4311
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.088
_refine_ls_R_factor_all          0.0431
_refine_ls_R_factor_gt           0.0355
_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^)+(0.0800P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1063
_refine_ls_wR_factor_ref         0.1133
_reflns_number_gt                3770
_reflns_number_total             4311
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hy2606.cif
_cod_data_source_block           I
_cod_original_cell_volume        946.11(5)
_cod_database_code               2237163
_cod_database_fobs_code          2237163