#------------------------------------------------------------------------------
#$Date: 2016-02-14 16:26:36 +0200 (Sun, 14 Feb 2016) $
#$Revision: 176435 $
#$URL: svn://www.crystallography.net/cod/cif/2/10/18/2101850.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_2101850
loop_
_publ_author_name
'Rae, A. D.'
'Craig, D. C.'
'Dance, I. G.'
'Scudder, M. L.'
'Dean, P. A. W.'
'Kmetic, M. A.'
'Payne, N. C.'
'Vittal, J. J.'
_publ_section_title
;
 The Pseudo-Symmetric Structure of Pb(SPh)₂
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              457
_journal_page_last               465
_journal_paper_doi               10.1107/S0108768196015819
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C12 H10 Pb S2'
_chemical_formula_weight         425.5
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   'C 1 1 21/d'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90.0
_cell_angle_beta                 90.0
_cell_angle_gamma                90.0
_cell_formula_units_Z            16
_cell_length_a                   54.060(10)
_cell_length_b                   11.4680(10)
_cell_length_c                   7.4387(8)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    294
_cell_measurement_theta_max      20
_cell_measurement_theta_min      15
_cell_volume                     4611.7(11)
_diffrn_measurement_device       CAD-4
_diffrn_measurement_method       θ/2q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_number            2338
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  2000s
_diffrn_standards_number         1
_exptl_absorpt_coefficient_mu    15.06
_exptl_absorpt_correction_T_max  0.48
_exptl_absorpt_correction_T_min  0.08
_exptl_absorpt_correction_type
;
de Meulanaer \& Tompa (1965)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    2.45
_exptl_crystal_description       'thin plates'
_exptl_crystal_F_000             7584
_exptl_crystal_size_max          0.41
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.03
_refine_diff_density_max         4.5
_refine_diff_density_min         -3.5
_refine_ls_goodness_of_fit_obs   2.56
_refine_ls_hydrogen_treatment    'part of rigid body phenyl'
_refine_ls_number_parameters     54
_refine_ls_number_reflns         1531
_refine_ls_R_factor_obs          0.057
_refine_ls_shift/esd_max         0.12
_refine_ls_structure_factor_coef 'see text'
_refine_ls_weighting_details     'w = 1/σ²(Fₒ)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.078
_reflns_number_observed          1531
_reflns_number_total             2228
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            br0034.cif
_cod_data_source_block           br0034_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/\s^2^(F~o~)' 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~)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        4611.0(10)
_cod_original_formula_sum        'C12 H10 Pb1 S2'
_cod_database_code               2101850
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
Pb .12125(2) .45092(6) .08844(9) .029
S1 .15290(10) .4227(4) -.2125(6) .027
S2 .10470(10) .2320(4) .0133(8) .038
C11 .1773(2) .3226(10) -.1657(18) .028
C12 .1737(2) .2150(11) -.0819(17) .032
C13 .1940(3) .1441(10) -.0427(18) .035
C14 .2179(2) .1809(12) -.087(2) .036
C15 .2214(2) .2885(13) -.171(2) .036
C16 .2011(2) .3594(9) -.2104(19) .032
C21 .0738(2) .2452(12) -.064(2) .039
C22 .0652(2) .3424(10) -.158(2) .040
C23 .0405(2) .3482(10) -.212(2) .043
C24 .0244(2) .2569(13) -.173(3) .045
C25 .0329(2) .1597(11) -.078(3) .043
C26 .0576(3) .1538(10) -.024(2) .040
HC12 .1567 .1887 -.0499 ?
HC13 .1915 .0671 .0174 ?
HC14 .2324 .1300 -.0593 ?
HC15 .2385 .3148 -.2033 ?
HC16 .2037 .4364 -.2705 ?
HC22 .0768 .4077 -.1867 ?
HC23 .0344 .4178 -.2801 ?
HC24 .0067 .2611 -.2113 ?
HC25 .0213 .0942 -.0491 ?
HC26 .0679 .0957 .0435 ?
Pb' .12125(2) .29908(6) .58844(9) .029
S1' .15290(10) .3273(4) .2875(6) .027
S2' .10470(10) .5180(4) .5133(8) .038
C11' .1773(2) .4274(10) .3343(18) .028
C12' .1737(2) .5350(11) .4181(17) .032
C13' .1940(3) .6059(10) .4573(18) .035
C14' .2179(2) .5691(12) .413(2) .036
C15' .2214(2) .4615(13) .329(2) .036
C16' .2011(2) .3906(9) .2896(19) .032
C21' .0738(2) .5048(12) .437(2) .039
C22' .0652(2) .4076(10) .342(2) .040
C23' .0405(2) .4018(10) .288(2) .043
C24' .0244(2) .4931(13) .328(3) .045
C25' .0329(2) .5903(11) .412(3) .043
C26' .0576(3) .5962(10) .477(2) .040
HC12' .1567 .5613 .4501 ?
HC13' .1915 .6829 .5174 ?
HC14' .2324 .6200 .4407 ?
HC15' .2385 .4352 .2967 ?
HC16' .2037 .3136 .2295 ?
HC22' .0768 .3423 .3133 ?
HC23' .0344 .3322 .2199 ?
HC24' .0067 .4889 .2887 ?
HC25' .0213 .6558 .4509 ?
HC26' .0679 .6543 .5435 ?
