The <i>Pbca</i> polymorph of dichloro(η^4^-1,5-cyclooctadiene)palladium(II)
Kumar, R.; Maverick, A. W.; Fronczek, F. R.; Doyle, J. R.; Baenziger, N. C.; Howells, M. A. M.; Acta Crystallographica Section C 49 (1993) 1766–1767; doi:10.1107/S0108270193003889

data_2001300
_publ_section_title
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 The <i>Pbca</i> polymorph of
 dichloro(\h^4^-1,5-cyclooctadiene)palladium(II)
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_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1766
_journal_page_last               1767
_journal_paper_doi               10.1107/S0108270193003889
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C8 H12 Cl2 Pd'
_chemical_formula_weight         285.5
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 90.
_cell_angle_gamma                90.
_cell_formula_units_Z            8
_cell_length_a                   11.8271(4)
_cell_length_b                   11.9869(4)
_cell_length_c                   13.0821(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      14
_cell_measurement_theta_min      11
_cell_volume                     1854.65(11)
_diffrn_measurement_device       'Enraf-Nonius CAD4'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4544
_diffrn_reflns_theta_max         35
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  166.7
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.49
_exptl_absorpt_correction_T_max  0.998
_exptl_absorpt_correction_T_min  0.933
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            Amber
_exptl_crystal_density_diffrn    2.045
_exptl_crystal_description       'Flattened octahedron'
_exptl_crystal_size_max          0.33
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.44
_refine_diff_density_min         -0.17
_refine_ls_extinction_coef       'g = 2.86E-7(8)'
_refine_ls_extinction_method     '(I + gI~c~)^-1^ applied to F~c~'
_refine_ls_goodness_of_fit_obs   1.455
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     149
_refine_ls_number_reflns         3105
_refine_ls_R_factor_obs          0.022
_refine_ls_shift/esd_max         0.04
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
'w = 4F~o~^2^[\s^2^(I) + (0.02F~o~^2^)^2^]^-1^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.029
_reflns_number_observed          3105
_reflns_number_total             4065
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            hh1058.cif
_cod_data_source_block           hh1058_structure_1_of_1
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value ' w = 4F~o~^2^[\s^2^(I) +
(0.02F~o~^2^)^2^]^-1^' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F~o~^2^[\s^2^(I) + (0.02F~o~^2^)^2^]^-1^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1854.7(2)
_cod_original_formula_sum        'C8 H12 Cl2 Pd1'
_cod_database_code               2001300