Lead(II) Soaps: Crystal Structures, Polymorphism, Solid and Liquid Mesophases
Martinez-Casado, Francisco Javier Javier; Ramos Riesco, Miguel; Cheda, Jose A.; Redondo Yélamos, María Isabel; Garrido, Leoncio; Fernandez-Martinez, Alejandro; García-Barriocanal, Javier; da Silva, Ivan; Duran-Olivencia, Miguel A.; Poulain, Agnieszka; Phys. Chem. Chem. Phys.  (2017) –; doi:10.1039/C7CP02351K

data_7228432
_publ_section_title
;
 Lead(II) Soaps: Crystal Structures, Polymorphism, Solid and Liquid
 Mesophases
;
_journal_name_full               'Phys. Chem. Chem. Phys.'
_journal_paper_doi               10.1039/C7CP02351K
_journal_year                    2017
_chemical_formula_sum            'C20 H38 O4 Pb'
_chemical_formula_weight         549.70
_chemical_name_common            'Lead(II) decanoate, polymorph B'
_chemical_name_systematic        ' 'Lead(II) decanoate, polymorph B''
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yc'
_symmetry_space_group_name_H-M   'P 1 2/c 1'
_audit_update_record
;
2016-04-12 deposited with the CCDC.
2017-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                90.00000
_cell_angle_beta                 90.272(8)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   60.021(2)
_cell_length_b                   4.9611(2)
_cell_length_c                   7.2496(4)
_cell_measurement_reflns_used    4441
_cell_measurement_temperature    298
_cell_measurement_theta_max      60.0
_cell_measurement_theta_min      0.015
_cell_volume                     2158.69(16)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_detector                 'area detector'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'Pilatus 100K'
_diffrn_measurement_device_type  'Beamline I711/MAX IV Laboratory'
_diffrn_measurement_method       '2\q scan'
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_wavelength     0.994100
_diffrn_source                   Synchrotron
_exptl_absorpt_coefficient_mu    4.82
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   muR=0.48
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.691
_pd_block_diffractogram_id       PbC10_22
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.008000
_pd_meas_2theta_range_max        73.99100
_pd_meas_2theta_range_min        0.01500
_pd_meas_number_of_points        0
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.008000
_pd_proc_2theta_range_max        73.9957
_pd_proc_2theta_range_min        0.0197
_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        6.3646
_pd_proc_ls_prof_wR_expected     2.2045
_pd_proc_ls_prof_wR_factor       9.1302
_pd_proc_wavelength              0.994100
_pd_spec_mounting                'borosilicate capillary'
_pd_spec_mount_mode              transmission
_pd_spec_shape                   cylinder
_refine_ls_goodness_of_fit_all   0.405
_refine_ls_number_parameters     101
_refine_ls_number_reflns         4441
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            6.3563
_cod_data_source_file            c7cp02351k2.cif
_cod_data_source_block           PbC10_PolymorphB
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_cell_volume        2158.68(18)
_cod_database_code               7228432
_pd_proc_ls_prof_cr_factor       10.6518
_pd_proc_ls_prof_cwr_factor      13.2652
_pd_proc_ls_prof_cwr_expected    3.2606
_pd_proc_ls_prof_chi2            0.1691
_pd_proc_ls_prof_echi2           0.1643