Palladium Complexes of 1,4,7-Trithiacyclodecane
Lee, G.-H.; Tzeng, B.-C.; Acta Crystallographica Section C 52 (1996) 879–882; doi:10.1107/S0108270193013769

data_2004739
_publ_section_title
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 Palladium Complexes of 1,4,7-Trithiacyclodecane
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_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              879
_journal_page_last               882
_journal_paper_doi               10.1107/S0108270193013769
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         '[Pd Cl2 (C7 H14 S3 )]'
_chemical_formula_sum            'C7 H14 Cl2 Pd S3'
_chemical_formula_weight         371.7
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_type_scat_source           'IntTabIV Table 2.2B'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.565(1)
_cell_length_b                   12.046(1)
_cell_length_c                   13.701(1)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    298
_cell_measurement_theta_max      25
_cell_measurement_theta_min      18.50
_cell_volume                     1248.5(2)
_diffrn_measurement_device       'Nonius CAD-4'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1283
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <2
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.34
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.83
_exptl_absorpt_correction_type   '\y scan (North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            red-brown
_exptl_crystal_density_diffrn    1.977
_exptl_crystal_density_meas      1.958
_exptl_crystal_density_method    flotation
_exptl_crystal_description       plate
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.57
_refine_diff_density_min         -0.39
_refine_ls_extinction_coef       0.34(4)
_refine_ls_extinction_method     'Gaussian (Zachariasen, 1967)'
_refine_ls_goodness_of_fit_obs   1.16
_refine_ls_hydrogen_treatment
'H atoms fixed at calculated positions with U~H~ = U~attached~ + 0.01'
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1091
_refine_ls_R_factor_obs          0.026
_refine_ls_shift/esd_max         0.007
_refine_ls_weighting_details     'w = 1/[\s^2^(F~o~)+(0.002F~c~)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.026
_reflns_number_observed          1091
_reflns_number_total             1283
_reflns_observed_criterion       I>=2\s(I)
_cod_data_source_file            hl1041.cif
_cod_data_source_block           hl1041a
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F~o~)+(0.002F~c~)^2^]'
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^(F~o~)+(0.002F~c~)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_original_cell_volume        1248.4(2)
_cod_original_formula_sum        'C7 H14 Cl2 Pd1 S3'
_cod_database_code               2004739