Palladium(II) co-ordination by linear N-methylated polyamines: a solution and solid-state study
Bazzicalupi, Carla; Bencini, Andrea; Cohen, Haim; Giorgi, Claudia; Golub, Gilad; Meyerstein, Dan; Navon, Nadav; Paoletti, Piero; Valtancoli, Barbara; Journal of the Chemical Society, Dalton Transactions  (1998) 1625–; doi:10.1039/a709284i

data_7028161
_publ_section_title
;
 Palladium(II) co-ordination by linear N-methylated polyamines: a solution
 and solid-state study
;
_journal_issue                   10
_journal_name_full
'Journal of the Chemical Society, Dalton Transactions'
_journal_page_first              1625
_journal_paper_doi               10.1039/a709284i
_journal_year                    1998
_chemical_formula_moiety
;
(Pd2+)2, C18 H44 N6, (Cl-)2, (Cl O4-)2
;
_chemical_formula_structural
;
(Pd)2 (Cl)2 (C18 H44 N6) (Cl O4)2
;
_chemical_formula_sum            'C18 H44 Cl4 N6 O8 Pd2'
_chemical_formula_weight         827.2
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     heavy
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 97.30(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.700(10)
_cell_length_b                   12.298(2)
_cell_length_c                   16.410(10)
_cell_measurement_reflns_used    16
_cell_measurement_temperature    298
_cell_measurement_theta_max      12
_cell_measurement_theta_min      7
_cell_volume                     1541(2)
_computing_cell_refinement       'Enraf-Nonius CAD4'
_computing_data_collection       'Enraf-Nonius CAD4'
_computing_data_reduction        'Enraf-Nonius CAD4'
_computing_molecular_graphics    'ORTEP (Johnson,1971)'
_computing_publication_material  'PARST93 (Nardelli,1993)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'Patterson method'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0453
_diffrn_reflns_av_sigmaI/netI    0.0387
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            2909
_diffrn_reflns_theta_max         24.95
_diffrn_reflns_theta_min         2.50
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.563
_exptl_absorpt_correction_type   'refdelf (Walker and Stuart, 1983)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.782
_exptl_crystal_description       prismatic
_exptl_crystal_F_000             836
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.035
_refine_diff_density_max         0.847
_refine_diff_density_min         -1.008
_refine_diff_density_rms         0.163
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.982
_refine_ls_goodness_of_fit_obs   0.985
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     177
_refine_ls_number_reflns         2689
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.063
_refine_ls_restrained_S_obs      0.985
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_obs          0.0560
_refine_ls_shift/esd_max         -0.050
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1050P)^2^+5.6559P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1822
_refine_ls_wR_factor_obs         0.1486
_reflns_number_observed          2112
_reflns_number_total             2695
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            i709284sup1.cif
_cod_data_source_block           '[Pd2LCl2](ClO4)2'
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1050P)^2^+5.6559P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.1050P)^2^+5.6559P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1541.3(22)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7028161