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_7228429
_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_moiety         '(C24 H46 Pb1 O4)n'
_chemical_formula_sum            'C24 H46 O4 Pb'
_chemical_formula_weight         605.81
_chemical_name_common            'Lead(II) laurate'
_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                 90.564(3)
_cell_angle_gamma                90.00000
_cell_formula_units_Z            4
_cell_length_a                   70.263(2)
_cell_length_b                   4.96672(15)
_cell_length_c                   7.2705(2)
_cell_measurement_reflns_used    3488
_cell_measurement_temperature    298
_cell_measurement_theta_max      50.0
_cell_measurement_theta_min      0.5
_cell_volume                     2537.11(13)
_computing_structure_refinement  FULLPROF
_diffrn_ambient_temperature      298
_diffrn_detector                 'scintillation counter'
_diffrn_detector_type            Cyberstar
_diffrn_measurement_device_type  'Beamline BM25/ESRF'
_diffrn_measurement_method       '2\q scan'
_diffrn_radiation_monochromator  Si(111)
_diffrn_radiation_wavelength     0.82660
_diffrn_source                   Synchrotron
_exptl_absorpt_coefficient_mu    12.50
_exptl_absorpt_correction_type   cylinder
_exptl_absorpt_process_details   muR=1.00
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.586
_pd_block_diffractogram_id       PbC12_2
_pd_instr_location               ' ?'
_pd_meas_2theta_range_inc        0.015000
_pd_meas_2theta_range_max        49.98453
_pd_meas_2theta_range_min        0.49953
_pd_meas_number_of_points        3300
_pd_meas_scan_method             step
_pd_proc_2theta_range_inc        0.015000
_pd_proc_2theta_range_max        49.9587
_pd_proc_2theta_range_min        0.4737
_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        4.5116
_pd_proc_ls_prof_wR_expected     2.7938
_pd_proc_ls_prof_wR_factor       6.7090
_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   2.40
_refine_ls_number_parameters     69
_refine_ls_number_reflns         3488
_refine_ls_number_restraints     0
_refine_ls_R_I_factor            6.5444
_cod_data_source_file            c7cp02351k2.cif
_cod_data_source_block           PbC12
_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        2537.09(14)
_cod_original_sg_symbol_H-M      'P 2/c'
_cod_database_code               7228429
_pd_proc_ls_prof_cr_factor       12.3034
_pd_proc_ls_prof_cwr_factor      13.5331
_pd_proc_ls_prof_cwr_expected    5.6355
_pd_proc_ls_prof_chi2            5.7668
_pd_proc_ls_prof_echi2           5.7668