Dichloro(ethylenediaminetetraacetic acid)palladium(II) hexahydrate
Xue-mei Luo; Xiao-hua Chen; Shanmuga Sundara Raj, S.; Hoong-Kun Fun; Long-gen Zhu; Acta Crystallographica Section C 55 (1999) 1220–1222; doi:10.1107/S0108270199005958

data_2008779
_publ_section_title
;
 Dichloro(ethylenediaminetetraacetic acid)palladium(II) hexahydrate
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1220
_journal_page_last               1222
_journal_paper_doi               10.1107/S0108270199005958
_journal_volume                  55
_journal_year                    1999
_chemical_formula_iupac          '[Pd Cl2 (C10 H16 N2 O8)], 6H2 O1'
_chemical_formula_moiety         'C10 H16 Cl2 N2 O8 Pd, 6H2 O1'
_chemical_formula_sum            'C10 H28 Cl2 N2 O14 Pd'
_chemical_formula_weight         577.64
_chemical_name_systematic
;
Dichloro-(tetrahydrogen-ethylenediamine-tetraacetate)-palladium(II)
hexahydrate
;
_space_group_IT_number           92
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'P 4abw 2nw'
_symmetry_space_group_name_H-M   'P 41 21 2'
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.1962(2)
_cell_length_b                   10.1962(2)
_cell_length_c                   21.0571(7)
_cell_measurement_reflns_used    6893
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      33.2
_cell_measurement_theta_min      1.4
_cell_volume                     2189.15(9)
_computing_cell_refinement       'SAINT (Siemens, 1996b)'
_computing_data_collection       'SMART (Siemens, 1996a)'
_computing_data_reduction        SAINT
_computing_molecular_graphics    SHELXTL
_computing_publication_material  'SHELXTL and  PARST (Nardelli, 1995)'
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_measurement_device_type  'Siemens SMART CCD area-detector'
_diffrn_measurement_method       '\w scan'
_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  0.031
_diffrn_reflns_av_sigmaI/netI    0.0282
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            16670
_diffrn_reflns_theta_full        33.35
_diffrn_reflns_theta_max         33.35
_diffrn_reflns_theta_min         2.78
_exptl_absorpt_coefficient_mu    1.159
_exptl_absorpt_correction_T_max  0.775
_exptl_absorpt_correction_T_min  0.667
_exptl_absorpt_correction_type   'empirical (SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.753
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.788
_refine_diff_density_min         -0.522
_refine_ls_abs_structure_details 'Flack (1983)'
_refine_ls_abs_structure_Flack   -0.01(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.085
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     132
_refine_ls_number_reflns         4180
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.039
_refine_ls_R_factor_gt           0.032
_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^)+(0.0395P)^2^+0.7536P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.081
_reflns_number_gt                3795
_reflns_number_total             4180
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            fr1173.cif
_cod_data_source_block           lxm01m
_cod_database_code               2008779
_cod_database_fobs_code          2008779