{[1-(2-Aminoethylamino)-1-methylethyl]phosphonato-κ^3^<i>N</i>,<i>N</i>',<i>O</i>}chloridopalladium(II) monohydrate
Dudko, Anatolij; Bon, Vladimir; Kozachkova, Alexandra; Tsaryk, Natalia; Pekhnyo, Vasily; Acta Crystallographica Section E 66 (2010) m182–; doi:10.1107/S1600536810001765

data_2225021
_publ_section_title
;{[1-(2-Aminoethylamino)-1-methylethyl]phosphonato-\k^3^<i>N</i>,<i>N</i>',<i>O</i>}chloridopalladium(II)
 monohydrate
;
_journal_coeditor_code           IM2173
_journal_issue                   2
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m182
_journal_paper_doi               10.1107/S1600536810001765
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          '[Pd (C5 H14 N2 O3 P) Cl], H2 O'
_chemical_formula_moiety         'C5 H14 Cl N2 O3 P Pd, H2 O'
_chemical_formula_sum            'C5 H16 Cl N2 O4 P Pd'
_chemical_formula_weight         341.02
_chemical_melting_point          535
_chemical_name_systematic
;
{[1-(2-Aminoethylamino)-1-methylethyl]phosphonato-
\k^3^<i>N</i>,<i>N</i>',<i>O</i>}chloridopalladium(II) 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
_audit_creation_method           SHELXL-97
_cell_angle_alpha                97.968(2)
_cell_angle_beta                 98.403(2)
_cell_angle_gamma                95.894(2)
_cell_formula_units_Z            2
_cell_length_a                   7.2158(2)
_cell_length_b                   7.8981(2)
_cell_length_c                   10.3179(3)
_cell_measurement_reflns_used    2725
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      26.22
_cell_measurement_theta_min      2.88
_cell_volume                     571.55(3)
_computing_cell_refinement       'SAINT (Bruker, 2005)'
_computing_data_collection       'APEX2 (Bruker, 2005)'
_computing_data_reduction        'SAINT (Bruker, 2005)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2008)'
_computing_publication_material  'publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8.26
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0464
_diffrn_reflns_av_sigmaI/netI    0.0459
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            8452
_diffrn_reflns_theta_full        26.37
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         2.02
_exptl_absorpt_coefficient_mu    1.989
_exptl_absorpt_correction_T_max  0.8320
_exptl_absorpt_correction_T_min  0.5194
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2005)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.982
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             340
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.747
_refine_diff_density_min         -0.553
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     147
_refine_ls_number_reflns         2306
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0421
_refine_ls_R_factor_gt           0.0323
_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^)+(0.0351P)^2^+0.6204P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0712
_refine_ls_wR_factor_ref         0.0759
_reflns_number_gt                1954
_reflns_number_total             2306
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            im2173.cif
_cod_data_source_block           I
_cod_database_code               2225021
_cod_database_fobs_code          2225021