(Di-2-pyridylamine-κ^2^<i>N</i>,<i>N</i>')(naphthalene-2,3-diolato-κ^2^<i>O</i>,<i>O</i>')palladium(II) monohydrate and (di-2-pyridylamine-κ^2^<i>N</i>,<i>N</i>')(3-oxidonaphthalene-2-carboxylato-κ^2^<i>O</i>,<i>O</i>')palladium(II)
Yue Wang; Yu Mizubayashi; Mamiko Odoko; Nobuo Okabe; Acta Crystallographica Section C 61 (2005) m67–m70; doi:10.1107/S010827010403197X

data_2014651
_publ_section_title
;(Di-2-pyridylamine-\k^2^<i>N</i>,<i>N</i>')(naphthalene-2,3-diolato-\k^2^<i>O</i>,<i>O</i>')palladium(II)
 monohydrate and
 (di-2-pyridylamine-\k^2^<i>N</i>,<i>N</i>')(3-oxidonaphthalene-2-carboxylato-\k^2^<i>O</i>,<i>O</i>')palladium(II)
;
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              m67
_journal_page_last               m70
_journal_paper_doi               10.1107/S010827010403197X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Pd (C10 H6 O2) (C10 H9 N3)], H2 O'
_chemical_formula_moiety         'C20 H15 N3 O2 Pd, H2 O'
_chemical_formula_sum            'C20 H17 N3 O3 Pd'
_chemical_formula_weight         453.77
_chemical_name_systematic
;
(Di-2-pyridylamine-\k^2^N,N')(naphthalene-2,3-diolato-\k^2^O,O')palladium(II)
monohydrate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 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                 92.53(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.202(9)
_cell_length_b                   17.136(16)
_cell_length_c                   11.087(9)
_cell_measurement_reflns_used    15210
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1747(3)
_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    'ORTEPIII (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      296.1
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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     0.71075
_diffrn_reflns_av_R_equivalents  0.0208
_diffrn_reflns_av_sigmaI/netI    0.0157
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            16994
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.01
_diffrn_standards_number         17302
_exptl_absorpt_coefficient_mu    1.089
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    (ABSCOR; Higashi, 1995)
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.726
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             912
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.321
_refine_diff_density_min         -0.390
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     245
_refine_ls_number_reflns         3988
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0225
_refine_ls_R_factor_gt           0.0194
_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^)+(0.0325P)^2^+0.2332P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0528
_refine_ls_wR_factor_ref         0.0537
_reflns_number_gt                3516
_reflns_number_total             3988
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fg1798.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-p 2yab'
_cod_original_sg_symbol_H-M      'P 21/a'
_cod_database_code               2014651