The allyl complex di-μ-chloro-bis{[(1,2,3-η)-4-oxo-5,5-dimethyl-1-(ethoxycarbonyl)hexenyl]palladium(II)}
Spek, Anthony L.; Canisius, Johannes; Preut, Hans; Krause, Norbert; Acta Crystallographica Section C 56 (2000) 1065–1066; doi:10.1107/S0108270100008799

data_2011326
_publ_section_title
;The allyl complex
 di-\m-chloro-bis{[(1,2,3-\h)-4-oxo-5,5-dimethyl-1-(ethoxycarbonyl)hexenyl]palladium(II)}
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1065
_journal_page_last               1066
_journal_paper_doi               10.1107/S0108270100008799
_journal_volume                  56
_journal_year                    2000
_chemical_formula_iupac          '[Pd2 (C11 H17 O3 )2 Cl2 ]'
_chemical_formula_moiety         'C22 H34 Cl2 O6 Pd2'
_chemical_formula_sum            'C22 H34 Cl2 O6 Pd2'
_chemical_formula_weight         678.23
_chemical_name_systematic
;
Bis(\m~2~-chloro)-bis-[1,2,3,3-(4-oxo-6,6-dimethyl-1-ethoxycarbonyl)-
hexenyl]-palladium (II)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                101.96(3)
_cell_angle_beta                 90.13(3)
_cell_angle_gamma                104.29(3)
_cell_formula_units_Z            1
_cell_length_a                   6.6157(11)
_cell_length_b                   9.654(4)
_cell_length_c                   10.748(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    150
_cell_measurement_theta_max      14.0
_cell_measurement_theta_min      9.6
_cell_volume                     649.7(4)
_computing_cell_refinement       'SET4 (de Boer & Duisenberg, 1984)'
_computing_data_collection
'Locally modified CAD4 Software (Enraf-Nonius, 1989)'
_computing_data_reduction        'HELENA (Spek, 1997)'
_computing_molecular_graphics    'PLATON (Spek, 2000)'
_computing_publication_material  PLATON
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'DIRDIF99 (Beurskens et al., 1999)'
_diffrn_ambient_temperature      150
_diffrn_measurement_device_type  CAD4T
_diffrn_measurement_method       \w-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rotating Anode'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0335
_diffrn_reflns_av_sigmaI/netI    .0346
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            6309
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.9
_diffrn_standards_decay_%        3
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.623
_exptl_absorpt_correction_T_max  .805
_exptl_absorpt_correction_T_min  .549
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   '(De Meulenaer & Tompa, 1965)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.734
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             340
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .42
_exptl_crystal_size_min          .13
_refine_diff_density_max         .45
_refine_diff_density_min         -.68
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     161
_refine_ls_number_reflns         2994
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          .0187
_refine_ls_R_factor_gt           .0179
_refine_ls_shift/su_max          <0.002
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0134P)^2^+0.2250P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0439
_reflns_number_gt                2903
_reflns_number_total             2994
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gg1012.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_weighting_scheme' value 'calc ' changed to
'calc' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2011326