The condensation of trans-[PdCl2{(C4H3O)SeMe}2] with acetone: formation and crystal structure of [Pd2Cl2(μ-SeMe)2{MeSe(C4H2O)}2CMe2]
Oilunkaniemi, Raija; Laitinen, Risto S.; Ahlgrén, Markku; Chemical Communications  (1999) 585–; doi:10.1039/a809111k

data_7110418
_publ_section_title
;
 The condensation of trans-[PdCl2{(C4H3O)SeMe}2] with acetone: formation
 and crystal structure of [Pd2Cl2(\m-SeMe)2{MeSe(C4H2O)}2CMe2]
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_journal_issue                   7
_journal_name_full               'Chemical Communications'
_journal_page_first              585
_journal_paper_doi               10.1039/a809111k
_journal_year                    1999
_chemical_formula_sum            'C15 H22 Cl2 O2 Pd2 Se4'
_chemical_formula_weight         833.87
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           2
_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                100.17(3)
_cell_angle_beta                 105.38(3)
_cell_angle_gamma                113.52(3)
_cell_formula_units_Z            2
_cell_length_a                   9.640(2)
_cell_length_b                   11.557(2)
_cell_length_c                   12.535(3)
_cell_measurement_temperature    293(2)
_cell_volume                     1170.0(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.937
_diffrn_measured_fraction_theta_max 0.937
_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  0.0949
_diffrn_reflns_av_sigmaI/netI    0.0788
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14164
_diffrn_reflns_theta_full        25.99
_diffrn_reflns_theta_max         25.99
_diffrn_reflns_theta_min         3.10
_exptl_absorpt_coefficient_mu    7.995
_exptl_crystal_density_diffrn    2.367
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             780
_refine_diff_density_max         1.651
_refine_diff_density_min         -1.923
_refine_diff_density_rms         0.250
_refine_ls_extinction_coef       0.0003(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.095
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     233
_refine_ls_number_reflns         4310
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.095
_refine_ls_R_factor_all          0.0908
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          1.114
_refine_ls_shift/su_mean         0.028
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0750P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1370
_refine_ls_wR_factor_ref         0.1508
_reflns_number_gt                2992
_reflns_number_total             4310
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            809111ksup1.cif
_cod_data_source_block           pdfuall
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0750P)^2^+0.0000P] 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^)+(0.0750P)^2^+0.0000P] 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        1170.0(4)
_cod_database_code               7110418