Structure of <i>cyclo</i>-hexakis[bis-μ-(methoxycarbonylmethylthiolato)-palladium(II)], [Pd(SCH~2~COOCH~3~)~2~]~6~
Schneider, I.; Hörner, M.; Olendzki, R. N.; Strähle, J.; Acta Crystallographica Section C 49 (1993) 2091–2093; doi:10.1107/S0108270193005657

data_2001145
_publ_section_title
;
 Structure of
 <i>cyclo</i>-hexakis[bis-\m-(methoxycarbonylmethylthiolato)-palladium(II)],
 [Pd(SCH~2~COOCH~3~)~2~]~6~
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2091
_journal_page_last               2093
_journal_paper_doi               10.1107/S0108270193005657
_journal_volume                  49
_journal_year                    1993
_chemical_formula_moiety         'C36 H60 O24 Pd6 S12'
_chemical_formula_sum            'C36 H60 O24 Pd6 S12'
_chemical_formula_weight         1899.98
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.
_cell_angle_beta                 112.56(4)
_cell_angle_gamma                90.
_cell_formula_units_Z            2
_cell_length_a                   12.878(5)
_cell_length_b                   19.311(9)
_cell_length_c                   14.387(8)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      17.64
_cell_measurement_theta_min      9.08
_cell_volume                     3304(3)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.017
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5847
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.0090
_exptl_absorpt_correction_T_max  1.085
_exptl_absorpt_correction_T_min  0.895
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.910
_exptl_crystal_description       lozenge
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.898
_refine_diff_density_min         -1.035
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.657
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     352
_refine_ls_number_reflns         4100
_refine_ls_R_factor_obs          0.033
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/\s^2^'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.043
_reflns_number_observed          4100
_reflns_number_total             5295
_reflns_observed_criterion       I<3\s(I)
_cod_data_source_file            sh1051.cif
_cod_data_source_block           sh1051_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '1/\s^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^'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3304.1
_cod_database_code               2001145