#------------------------------------------------------------------------------
#$Date: 2016-02-14 15:26:36 +0100 (dom 14 de feb de 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/00/47/2004739.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided by IUCr Journals, http://journals.iucr.org/.
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_2004739
loop_
_publ_author_name
'Lee, G.-H.'
'Tzeng, B.-C.'
_publ_section_title
;
 Palladium Complexes of 1,4,7-Trithiacyclodecane
;
_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       θ/2θ
_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/[σ²(Fₒ)+(0.002Fc)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
;
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 
;
_cod_original_cell_volume        1248.4(2)
_cod_original_formula_sum        'C7 H14 Cl2 Pd1 S3'
_cod_database_code               2004739
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
1/2-x,-y,1/2+z
-x,1/2+y,1/2-z
1/2+x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_B_iso_or_equiv
Pd .05887(6) .16384(4) .24350(4) 2.37(2)
Cl(1) .2134(3) .1525(2) .3908(1) 4.18(9)
Cl(2) .2972(2) .2512(2) .1675(1) 3.85(9)
S(1) -.1594(3) .0708(2) .3216(1) 3.13(8)
S(2) -.1767(3) .3639(2) .2924(1) 3.35(8)
S(3) -.0655(2) .1793(2) .0938(1) 2.87(7)
C(1) -.2563(9) .1717(7) .4028(5) 3.5(3)
C(2) -.3302(9) .2763(6) .3573(5) 3.4(3)
C(3) -.2627(9) .3620(6) .1698(5) 2.8(3)
C(4) -.1337(9) .3228(6) .0906(5) 2.8(3)
C(5) -.2728(10) .1060(7) .0772(6) 3.8(4)
C(6) -.2951(10) .0059(7) .1409(6) 3.9(4)
C(7) -.3455(9) .0331(6) .2448(7) 3.9(4)
H1A -.174 .192 .452 3.8
H1B -.357 .135 .438 3.8
H2A -.422 .255 .312 3.8
H2B -.386 .321 .407 3.8
H3A -.308 .435 .152 3.1
H3B -.365 .312 .166 3.1
H4A -.182 .340 .028 3.4
H4B -.029 .370 .099 3.4
H5A -.288 .085 .010 4.6
H5B -.372 .156 .092 4.6
H6A -.377 -.045 .112 4.1
H6B -.181 -.031 .143 4.1
H7A -.433 .093 .244 4.3
H7B -.409 -.031 .273 4.3
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_publ_flag
Cl(1) Pd Cl(2) 91.44(7) yes
Cl(1) Pd S(1) 85.86(8) yes
Cl(1) Pd S(2) 98.51(6) yes
Cl(1) Pd S(3) 174.41(7) yes
Cl(2) Pd S(1) 176.15(7) yes
Cl(2) Pd S(2) 101.06(7) yes
Cl(2) Pd S(3) 83.10(7) yes
S(1) Pd S(2) 82.07(6) yes
S(1) Pd S(3) 99.54(7) yes
S(2) Pd S(3) 83.78(6) yes
Pd S(1) C(1) 104.7(3) yes
Pd S(1) C(7) 114.5(3) yes
C(1) S(1) C(7) 102.2(4) yes
Pd S(2) C(2) 91.3(2) yes
Pd S(2) C(3) 89.8(2) yes
C(2) S(2) C(3) 102.7(3) yes
Pd S(3) C(4) 102.7(2) yes
Pd S(3) C(5) 115.6(3) yes
C(4) S(3) C(5) 102.5(3) yes
S(1) C(1) C(2) 117.2(5) yes
S(2) C(2) C(1) 116.9(5) yes
S(2) C(3) C(4) 115.7(5) yes
S(3) C(4) C(3) 117.3(5) yes
S(3) C(5) C(6) 114.6(5) yes
C(5) C(6) C(7) 113.8(7) yes
S(1) C(7) C(6) 113.9(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_publ_flag
Pd Cl(1) 2.336(2) yes
Pd Cl(2) 2.333(2) yes
Pd S(1) 2.264(2) yes
Pd S(2) 3.071(2) yes
Pd S(3) 2.265(2) yes
S(1) C(1) 1.804(8) yes
S(1) C(7) 1.816(8) yes
S(2) C(2) 1.803(8) yes
S(2) C(3) 1.801(7) yes
S(3) C(4) 1.805(7) yes
S(3) C(5) 1.814(7) yes
C(1) C(2) 1.510(10) yes
C(3) C(4) 1.530(10) yes
C(5) C(6) 1.500(10) yes
C(6) C(7) 1.510(10) yes
