#------------------------------------------------------------------------------
#$Date: 2019-09-17 11:59:21 +0300 (Tue, 17 Sep 2019) $
#$Revision: 218367 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/39/7233909.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7233909
loop_
_publ_author_name
'Francisco J. Martinez-Casado'
'Miguel Ramos-Riesco'
'Jose A. Rodriguez-Cheda'
'Fabio Cucinotta'
'Alejandro Fernandez-Martinez'
'Leoncio Garrido'
'Emilio Matesanz'
'Leonardo Marchese'
_publ_section_title
;
 Short lead(ii) soaps: from weakly fluorescent crystals to strongly
 phosphorescent and structurally varied vitreous phases. A thermal,
 structural and spectroscopic study
;
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              9489
_journal_page_last               9496
_journal_paper_doi               10.1039/C4TC01645A
_journal_volume                  2
_journal_year                    2014
_chemical_formula_moiety         'C12 H22 O4 Pb'
_chemical_formula_sum            'C12 H22 O4 Pb'
_chemical_formula_weight         437.49
_chemical_name_common            'Lead(II) hexanoate'
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.969(2)
_cell_angle_beta                 95.6808(17)
_cell_angle_gamma                88.8359(17)
_cell_formula_units_Z            2
_cell_length_a                   4.83942(9)
_cell_length_b                   7.30791(13)
_cell_length_c                   20.6726(5)
_cell_measurement_temperature    298(2)
_cell_volume                     726.98(3)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_detector                 'scintillation counter'
_diffrn_detector_type            Cyberstar
_diffrn_measurement_method       '2θ scan'
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_wavelength     0.82660
_diffrn_source                   Synchrotron
_exptl_absorpt_coefficient_mu    5.8
_exptl_absorpt_correction_type   cylinder
_exptl_crystal_density_diffrn    1.999
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.015000
_pd_meas_2theta_range_max        39.98516
_pd_meas_2theta_range_min        1.00016
_pd_meas_number_of_points        2600
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.015000
_pd_proc_2theta_range_max        39.9523
_pd_proc_2theta_range_min        0.9673
_pd_proc_ls_background_function  'Interpolation of points'
_pd_proc_ls_pref_orient_corr     ' ?'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        2.8474
_pd_proc_ls_prof_wR_expected     1.8569
_pd_proc_ls_prof_wR_factor       3.9352
_pd_proc_wavelength              0.826600
_pd_spec_mounting                'borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   2.12
_refine_ls_number_parameters     86
_refine_ls_number_reflns         997
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            4.2380
_cod_data_source_file            1000006.cif
_cod_data_source_block           PCOD1000006
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Triclinic' was changed to
'triclinic' in accordance with the built-in table derived from the
CIF Core dictionary named 'cif_core.dic' version 2.4.5 last updated
on 2014-11-21.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               7233909
_pd_proc_ls_prof_cr_factor       10.4596
_pd_proc_ls_prof_cwr_factor      9.8989
_pd_proc_ls_prof_cwr_expected    4.6710
_pd_proc_ls_prof_chi2            4.4911
_pd_proc_ls_prof_echi2           4.6584
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_occupancy
_atom_site_adp_type
_atom_site_type_symbol
Pb1 0.20355 0.25180 0.03697 0.055(2) 1.00000 Uiso Pb
O1 0.17782 -0.09611 0.04284 0.055(7) 1.00000 Uiso O
O2 0.17252 -0.39110 0.05624 0.055(7) 1.00000 Uiso O
O3 -0.20922 0.28361 0.09584 0.055(7) 1.00000 Uiso O
O4 0.17442 0.23091 0.15234 0.055(7) 1.00000 Uiso O
C1 0.25900 -0.23541 0.07434 0.055(7) 1.00000 Uiso C
C2 0.46100 -0.21002 0.13504 0.055(7) 1.00000 Uiso C
H1 0.54020 -0.08690 0.13727 0.055(7) 1.00000 Uiso H
H2 0.61040 -0.29600 0.13357 0.055(7) 1.00000 Uiso H
C3 0.30700 -0.24252 0.19524 0.055(7) 1.00000 Uiso C
H3 0.14240 -0.16880 0.19299 0.055(7) 1.00000 Uiso H
H4 0.24940 -0.37020 0.19546 0.055(7) 1.00000 Uiso H
C4 0.48900 -0.19352 0.25804 0.055(7) 1.00000 Uiso C
H5 0.53460 -0.06370 0.25905 0.055(7) 1.00000 Uiso H
H6 0.65990 -0.25990 0.25837 0.055(7) 1.00000 Uiso H
C5 0.35030 -0.23802 0.31955 0.055(7) 1.00000 Uiso C
H7 0.17520 -0.17560 0.31836 0.055(7) 1.00000 Uiso H
H8 0.31120 -0.36870 0.31948 0.055(7) 1.00000 Uiso H
C6 0.52940 -0.18130 0.38246 0.055(7) 1.00000 Uiso C
H9 0.56340 -0.03428 0.38330 0.055(7) 1.00000 Uiso H
H10 0.72867 -0.25413 0.38432 0.055(7) 1.00000 Uiso H
H11 0.42269 -0.21542 0.42440 0.055(7) 1.00000 Uiso H
C7 -0.06920 0.27051 0.14864 0.055(7) 1.00000 Uiso C
C8 -0.20420 0.31052 0.21124 0.055(7) 1.00000 Uiso C
H12 -0.24510 0.43980 0.21366 0.055(7) 1.00000 Uiso H
H13 -0.37780 0.24230 0.20928 0.055(7) 1.00000 Uiso H
C9 -0.02520 0.26132 0.27284 0.055(7) 1.00000 Uiso C
H14 0.15320 0.32400 0.27376 0.055(7) 1.00000 Uiso H
H15 0.00700 0.13050 0.27185 0.055(7) 1.00000 Uiso H
C10 -0.16020 0.31372 0.33434 0.055(7) 1.00000 Uiso C
H16 -0.33820 0.25140 0.33308 0.055(7) 1.00000 Uiso H
H17 -0.19080 0.44450 0.33521 0.055(7) 1.00000 Uiso H
C11 0.01930 0.26352 0.39625 0.055(7) 1.00000 Uiso C
H18 0.19600 0.32780 0.39767 0.055(7) 1.00000 Uiso H
H19 0.05340 0.13310 0.39464 0.055(7) 1.00000 Uiso H
C12 -0.11740 0.31230 0.45826 0.055(7) 1.00000 Uiso C
H20 -0.31209 0.23927 0.45747 0.055(7) 1.00000 Uiso H
H21 -0.15927 0.45940 0.46102 0.055(7) 1.00000 Uiso H
H22 0.02121 0.27304 0.50046 0.055(7) 1.00000 Uiso H
loop_
_atom_type_symbol
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
pb 31.06170 0.69020 13.06370 2.35760 18.44200 8.61800 5.96960 47.25790 13.41180
-4.13300 10.10200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
o 3.04850 13.27710 2.28680 5.70110 1.54630 0.32390 0.86700 32.90890 0.25080
0.00800 0.00600
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
c 2.31000 20.84390 1.02000 10.20750 1.58860 0.56870 0.86500 51.65120 0.21560
0.00200 0.00200
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
h 0.49300 10.51090 0.32291 26.12570 0.14019 3.14236 0.04081 57.79970 0.00304
0.00000 0.00000
International_Tables_for_Crystallography_Vol.C(1991)_Tables_6.1.1.4_and_6.1.1.5
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pb1 O1 2.55569(5) 1_555
Pb1 O1 2.60315(6) 2_555
Pb1 O2 2.62983(5) 1_565
Pb1 O2 2.72520(6) 2_555
Pb1 O3 2.44302(5) 1_555
Pb1 O4 2.41327(6) 1_555
Pb1 C7 2.76847(6) 1_555
O1 O1 2.74625(6) 2_555
O1 O2 2.18389(4) 1_555
O1 C1 1.26228(3) 1_555
O1 C2 2.39781(6) 1_555
O2 O1 2.18389(4) 1_555
O2 C1 1.25250(3) 1_555
O2 C2 2.41465(6) 1_555
O3 O4 2.12886(5) 1_555
O3 C7 1.23201(3) 1_555
O3 C8 2.38473(6) 1_555
O4 O3 2.12886(5) 1_555
O4 C7 1.20391(2) 1_555
O4 C8 2.35119(5) 1_555
O4 C9 2.76000(6) 1_555
C1 O1 1.26228(3) 1_555
C1 O2 1.25250(3) 1_555
C1 C2 1.52091(4) 1_555
C1 C3 2.48933(6) 1_555
C2 O1 2.39781(6) 1_555
C2 O2 2.41465(6) 1_555
C2 C1 1.52091(4) 1_555
