(Adeninato-<i>N</i>^9^)[<i>N</i>-(2-aminoethyl)salicylideneiminato]palladium(II) 3.5-hydrate
Odoko, Mamiko; Okabe, Nobuo; Acta Crystallographica Section E 61 (2005) m2670–m2673; doi:10.1107/S1600536805037864

data_2207443
_publ_section_title
;(Adeninato-<i>N</i>^9^)[<i>N</i>-(2-aminoethyl)salicylideneiminato]palladium(II)
 3.5-hydrate
;
_journal_coeditor_code           BH6045
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2670
_journal_page_last               m2673
_journal_paper_doi               10.1107/S1600536805037864
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          '[Pd (C5 H4 N5) (C9 H11 N2 O)], 3.5H2 O'
_chemical_formula_moiety         'C14 H15 N7 O Pd, 3.5H2 O'
_chemical_formula_sum            'C28 H44 N14 O9 Pd2'
_chemical_formula_weight         466.81
_chemical_name_common
;(Adeninato-N^9^)[N-(2-aminoethyl)salicylideneiminato]palladium(II)
 3.5-hydrate
;
_chemical_name_systematic
;
{[(2-aminoethyl)iminomethyl]phenolato-\k^3^N,N',O}(9H-purine-6-aminato-
\kN^9^)palladium(II) 3.5-hydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 93.46(3)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   23.75(2)
_cell_length_b                   6.869(5)
_cell_length_c                   21.65(2)
_cell_measurement_reflns_used    14802
_cell_measurement_temperature    123.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.1
_cell_volume                     3526(5)
_computing_cell_refinement       'PROCESS-AUTO (Rigaku/MSC, 2005)'
_computing_data_collection       'RAPID-AUTO (Rigaku, 1998'
_computing_data_reduction        PROCESS-AUTO
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material  'CrystalStructure (Rigaku/MSC, 2005)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9929
_diffrn_measured_fraction_theta_max 0.9929
_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  0.014
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            17133
_diffrn_reflns_theta_full        27.49
_diffrn_reflns_theta_max         27.49
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    1.093
_exptl_absorpt_correction_T_max  0.947
_exptl_absorpt_correction_T_min  0.682
_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       plate
_exptl_crystal_F_000             1896.00
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.61
_refine_diff_density_min         -0.70
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     283
_refine_ls_number_reflns         4009
_refine_ls_R_factor_gt           0.0260
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0397P)^2^+7.5219P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0700
_reflns_number_gt                3440
_reflns_number_total             4009
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            bh6045.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Correcting the values of the _cell_formula_units_Z and
 _chemical_formula_weight data items after consulting the original
 publication.

 Antanas Vaitkus,
 2018-07-17
;
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_units_Z    8#4
_cod_original_formula_weight     466.81#933.61
_cod_database_code               2207443