(Benzene-1,2-diolato-κ^2^<i>O</i>,<i>O</i>')(di-2-pyridylamine-κ^2^<i>N</i>,<i>N</i>')palladium(II) hemihydrate
Nobuo, Okabe; Yu, Mizubayashi; Mamiko, Odoko; Acta Crystallographica Section E 62 (2006) m2778–m2780; doi:10.1107/S1600536806039419

data_2211220
_publ_section_title
;(Benzene-1,2-diolato-\k^2^<i>O</i>,<i>O</i>')(di-2-pyridylamine-\k^2^<i>N</i>,<i>N</i>')palladium(II)
 hemihydrate
;
_journal_coeditor_code           WK2025
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2778
_journal_page_last               m2780
_journal_paper_doi               10.1107/S1600536806039419
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          '[Pd (C6 H4 O2) (C10 H9 N3)], 0.5H2 O'
_chemical_formula_moiety         'C16 H13 N3 O2 Pd, 0.5H2 O'
_chemical_formula_sum            'C16 H14 N3 O2.5 Pd'
_chemical_formula_weight         394.72
_chemical_name_systematic
;
(Benzene-1,2-diolato-\k^2^N,N')(di-2-pyridylamine-\k^2^N,N')palladium(II)
hemihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                82.34(3)
_cell_angle_beta                 77.43(4)
_cell_angle_gamma                81.19(4)
_cell_formula_units_Z            4
_cell_length_a                   9.080(10)
_cell_length_b                   12.700(10)
_cell_length_c                   13.220(10)
_cell_measurement_reflns_used    12902
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1462(2)
_computing_cell_refinement       RAPID-AUTO
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998)'
_computing_data_reduction
;CrystalStructure (Rigaku/MSC, 2005) and
CRYSTALS (Watkin <i>et al.</i>,  1996)
;
_computing_molecular_graphics    'ORTEPII (Johnson, 1976)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9863
_diffrn_measured_fraction_theta_max 0.9863
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            14387
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    1.283
_exptl_absorpt_correction_T_max  0.938
_exptl_absorpt_correction_T_min  0.551
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_F_000             788.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     413
_refine_ls_number_reflns         6621
_refine_ls_R_factor_gt           0.0210
_refine_ls_shift/su_max          0.0020
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0401P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0700
_reflns_number_gt                5601
_reflns_number_total             6621
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            wk2025.cif
_cod_data_source_block           I
_cod_original_cell_volume        1463(2)
_cod_original_formula_sum        'C16 H14 N3 O2.5 Pd1'
_cod_database_code               2211220