(2,2'-Bipyridine-κ^2^<i>N,N</i>')(3-oxidonaphthalene-2-carboxylato-κ^2^<i>O</i>:<i>O</i>')palladium(II) hemihydrate
Yue Wang; Nobuo Okabe; Acta Crystallographica Section E 61 (2005) m3–m5; doi:10.1107/S1600536804030983

data_2204938
_publ_section_title
;(2,2'-Bipyridine-\k^2^<i>N,N</i>')(3-oxidonaphthalene-2-carboxylato-\k^2^<i>O</i>:<i>O</i>')palladium(II)
 hemihydrate
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m3
_journal_page_last               m5
_journal_paper_doi               10.1107/S1600536804030983
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Pd (C11 H6 O3) (C10 H8 N2)], 0.5H2 O'
_chemical_formula_moiety         'C21 H14 N2 O3 Pd, 0.5H2 O'
_chemical_formula_sum            'C21 H15 N2 O3.5 Pd'
_chemical_formula_weight         457.77
_chemical_name_systematic
;
(2,2'-Bipyridine-\k^2^N,N')(3-oxidonaphthalene-2-carboxylato-
\k^2^O:O')palladium(II) hemihydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_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                 120.15(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   21.399(8)
_cell_length_b                   7.504(5)
_cell_length_c                   24.891(16)
_cell_measurement_reflns_used    16615
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.2
_cell_volume                     3456(4)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 2003)'
_computing_data_reduction
; CrystalStructure (Rigaku/MSC, 2004) and
  CRYSTALS (Watkin et al., 1996)
;
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution
; SIR97 (Altomare et al., 1999) and
  DIRDIF99 (Beurskens et al., 1999)
;
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \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  0.082
_diffrn_reflns_av_sigmaI/netI    0.1635
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            33195
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.17
_exptl_absorpt_coefficient_mu    1.103
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.798
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.759
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             1832
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.405
_refine_diff_density_min         -0.394
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.658
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     496
_refine_ls_number_reflns         7876
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.658
_refine_ls_R_factor_all          0.0997
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0133P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0402
_refine_ls_wR_factor_ref         0.0442
_reflns_number_gt                3381
_reflns_number_total             7876
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ob6443.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     -p_2ybc
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2204938
_cod_database_fobs_code          2204938