[12]aneS~4~PdCl~2~
Blake, A. J.; Freeman, G.; Schröder, M.; Yellowlees, L. J.; Acta Crystallographica Section C 49 (1993) 167–168; doi:10.1107/S0108270192008758

data_2002102
_publ_section_title
;
 [12]aneS~4~PdCl~2~
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              167
_journal_page_last               168
_journal_paper_doi               10.1107/S0108270192008758
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C8 H16 Cl2 Pd S4'
_chemical_formula_weight         417.7
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b c 21'
_atom_type_scat_source           SHELXTL/PC
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.5289(8)
_cell_length_b                   14.5526(16)
_cell_length_c                   12.8578(11)
_cell_measurement_reflns_used    57
_cell_measurement_temperature    277
_cell_measurement_theta_max      11.5
_cell_measurement_theta_min      9
_cell_volume                     1408.8(2)
_diffrn_measurement_device       'Stoe Stadi-4 four circle'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.007
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            2468
_diffrn_reflns_theta_max         22.5
_diffrn_standards_decay_%        1
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.256
_exptl_absorpt_correction_type   semi-empirical
_exptl_crystal_colour            Orange
_exptl_crystal_density_diffrn    1.970
_exptl_crystal_description       Column
_exptl_crystal_size_max          1.28
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.39
_refine_diff_density_max         0.75
_refine_diff_density_min         -0.44
_refine_ls_extinction_coef       '\c = 0.00111(7)'
_refine_ls_extinction_method     'isotropic '
_refine_ls_goodness_of_fit_obs   1.170
_refine_ls_hydrogen_treatment    'H atoms in fixed calculated positions'
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1809
_refine_ls_R_factor_obs          0.0161
_refine_ls_shift/esd_max         0.16
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F)+0.0003F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.0229
_reflns_number_observed          1809
_reflns_observed_criterion       F>=4.0\s(F)
_cod_data_source_file            hu1010.cif
_cod_data_source_block           hu1010_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/[\s^2^(F)+0.0003F^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)+0.0003F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1408.8
_cod_original_sg_symbol_H-M      Pbc2~1~
_cod_original_formula_sum        'C8 H16 Cl2 Pd1 S4'
_cod_database_code               2002102