[<i>rac</i>-2-(1-Aminoethyl)phenyl-κ^2^<i>C</i>^1^,<i>N</i>](ethylendiamine-κ^2^<i>N</i>,<i>N</i>')palladium(II) 3-methylbenzoate monohydrate
Şerb, Mihaela-Diana; Kalf, Irmgard; Englert, Ulli; Acta Crystallographica Section E 66 (2010) m976–; doi:10.1107/S1600536810028370

data_2226784
_publ_section_title
;
 [<i>rac</i>-2-(1-Aminoethyl)phenyl-\k^2^<i>C</i>^1^,<i>N</i>](ethylendiamine-\k^2^<i>N</i>,<i>N</i>')palladium(II)
 3-methylbenzoate monohydrate
;
_journal_coeditor_code           BT5291
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m976
_journal_paper_doi               10.1107/S1600536810028370
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Pd (C8 H10 N) (C2 H8 N2)] (C8 H7 O2), H2 O'
_chemical_formula_moiety         'C10 H18 N3 Pd +, C8 H7 O2 -, H2 O'
_chemical_formula_sum            'C18 H27 N3 O3 Pd'
_chemical_formula_weight         439.83
_chemical_name_systematic
;
[<i>rac</i>-2-(1-Aminoethyl)phenyl-\k^2^<i>C</i>^1^,<i>N</i>](ethylendiamine-
\k^2^<i>N</i>,<i>N</i>')palladium(II) 3-methylbenzoate monohydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                86.1515(10)
_cell_angle_beta                 77.3669(9)
_cell_angle_gamma                72.5557(9)
_cell_formula_units_Z            2
_cell_length_a                   7.4787(4)
_cell_length_b                   10.7659(6)
_cell_length_c                   12.8385(7)
_cell_measurement_reflns_used    8130
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      29.55
_cell_measurement_theta_min      2.56
_cell_volume                     962.27(9)
_computing_cell_refinement       'SAINT-Plus (Bruker, 1999)'
_computing_data_collection       'SMART (Bruker, 2001)'
_computing_data_reduction        'SAINT-Plus (Bruker, 1999)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full .991
_diffrn_measured_fraction_theta_max .991
_diffrn_measurement_device_type  'Bruker SMART CCD area-detector'
_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  0.0292
_diffrn_reflns_av_sigmaI/netI    0.0300
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            10302
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_diffrn_reflns_theta_min         2.56
_diffrn_standards_decay_%        'no decay'
_exptl_absorpt_coefficient_mu    0.985
_exptl_absorpt_correction_T_max  0.9166
_exptl_absorpt_correction_T_min  0.6655
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS; Blessing, 1995; Spek, 2009)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.518
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             452
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.35
_exptl_crystal_size_min          0.09
_refine_diff_density_max         .609
_refine_diff_density_min         -.661
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.058
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         4367
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0242
_refine_ls_R_factor_gt           0.0226
_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^)+(0.0290P)^2^+0.2500P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0564
_refine_ls_wR_factor_ref         0.0570
_reflns_number_gt                4124
_reflns_number_total             4367
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            bt5291.cif
_cod_data_source_block           I
_cod_original_cell_volume        962.28(9)
_cod_database_code               2226784
_cod_database_fobs_code          2226784