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_7228419
_publ_section_title
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 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         'C18 H34 O4 Pb1'
_chemical_formula_sum            'C18 H34 O4 Pb'
_chemical_formula_weight         521.64
_chemical_name_common            'Lead(II) nonanoate - polymorph A'
_chemical_name_systematic
catena-poly[[(nonanoato-O,O')lead(II)]-[mu]-nonanoato-O,O':O:O']
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_update_record
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2016-04-12 deposited with the CCDC.
2017-06-07 downloaded from the CCDC.
;
_cell_angle_alpha                91.643(2)
_cell_angle_beta                 94.767(2)
_cell_angle_gamma                90.710(2)
_cell_formula_units_Z            2
_cell_length_a                   4.8937(2)
_cell_length_b                   7.3246(3)
_cell_length_c                   28.2872(13)
_cell_measurement_reflns_used    3368
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      66.22
_cell_measurement_theta_min      3.14
_cell_volume                     1009.90(7)
_computing_cell_refinement       'Saintplus in APEX2 (Bruker-Nonius,2004)'
_computing_data_collection       'APEX2 (Bruker-Nonius, 2004)'
_computing_data_reduction        'Saintplus in APEX2 (Bruker-Nonius,2004)'
_computing_molecular_graphics    'Mercury 1.4.2'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.951
_diffrn_measured_fraction_theta_max 0.946
_diffrn_measurement_device_type  'Bruker-Nonius X8 Proteum'
_diffrn_measurement_method       '\w and \f scans'
_diffrn_radiation_monochromator  'graded multi-layer optics'
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_av_sigmaI/netI    0.0527
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            11821
_diffrn_reflns_theta_full        66.00
_diffrn_reflns_theta_max         66.29
_diffrn_reflns_theta_min         4.71
_exptl_absorpt_coefficient_mu    16.369
_exptl_absorpt_correction_T_max  0.7528
_exptl_absorpt_correction_T_min  0.2848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.715
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       flake
_exptl_crystal_F_000             512
_exptl_crystal_recrystallization_method 'Counterdiffusion in gel'
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.050
_refine_diff_density_max         4.195
_refine_diff_density_min         -4.450
_refine_diff_density_rms         0.323
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3368
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0660
_refine_ls_R_factor_gt           0.0645
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1512P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1762
_refine_ls_wR_factor_ref         0.1795
_reflns_number_gt                3178
_reflns_number_total             3368
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7cp02351k2.cif
_cod_data_source_block           PbC9_polymorphA
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed to
'multi-scan' 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_sg_symbol_H-M      P-1
_cod_database_code               7228419