[1,3-Bis(pyridine-2-carboxamido)propane]palladium(II) monohydrate and its nickel(II) analogue
Tamura, Masana; Kajikawa, Yuji; Azuma, Nagao; Tani, Hiroyuki; Tajima, Kunihiko; Kanaori, Kenji; Makino, Keisuke; Takayama, Toshio; Acta Crystallographica Section C 55 (1999) 719–722; doi:10.1107/S0108270198016412

data_2008489
_publ_section_title
;
 [1,3-Bis(pyridine-2-carboxamido)propane]palladium(II) monohydrate and
 its nickel(II) analogue
;
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              719
_journal_page_last               722
_journal_paper_doi               10.1107/S0108270198016412
_journal_volume                  55
_journal_year                    1999
_chemical_formula_analytical     'C15 H16 N4 Ni1 O3 '
_chemical_formula_iupac          '[Ni (C15 H14 N4 O2)], H2 O'
_chemical_formula_moiety         'C15 H16 N4 Ni1 O3 '
_chemical_formula_structural     'C15 H16 N4 Ni1 O3 '
_chemical_formula_sum            'C15 H16 N4 Ni O3'
_chemical_formula_weight         359.02
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_audit_creation_method           'from TEXRAY.INF file'
_cell_angle_alpha                90
_cell_angle_beta                 105.73(2)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.183(2)
_cell_length_b                   9.307(3)
_cell_length_c                   11.326(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298.2
_cell_measurement_theta_max      12.8
_cell_measurement_theta_min      12.0
_cell_volume                     728.8(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software
(Molecular Structure Corporation, 1993)
;
_computing_data_reduction
'TEXSAN (Molecular Structure Corporation, 1995)'
_computing_molecular_graphics    TEXSAN
_computing_publication_material  TEXSAN
_computing_structure_refinement  TEXSAN
_computing_structure_solution    TEXSAN
_diffrn_ambient_temperature      298.2
_diffrn_measurement_device_type  'Rigaku AFC-5R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.023
_diffrn_reflns_av_sigmaI/netI    0.000
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            1919
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         2.35
_diffrn_standards_decay_%        0.85
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.355
_exptl_absorpt_correction_T_max  0.897
_exptl_absorpt_correction_T_min  0.723
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.636
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.42
_refine_diff_density_min         -0.62
_refine_ls_extinction_coef       0.03346
_refine_ls_extinction_method
'Zachariasen (1967) type 2, Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.674
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1231
_refine_ls_number_restraints     0
_refine_ls_R_factor_gt           0.043
_refine_ls_shift/esd_max         0.0022
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^(Fo)'
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_ref         0.045
_reflns_number_gt                1231
_reflns_number_total             1786
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            oa1076.cif
_cod_data_source_block           II
_cod_original_cell_volume        728.8(3)
_cod_original_sg_symbol_H-M      'P 2/n'
_cod_original_formula_sum        'C15 H16 N4 Ni1 O3 '
_cod_database_code               2008489