Long-chain mercury carboxylates relevant to saponification in oil and tempera paintings: XRPD and ssNMR complementary study of the crystal structures
Barannikov, Ruslan; Kočí, Eva; Bezdička, Petr; Kobera, Libor; Mahun, Andrii; Rohlíček, Jan; Plocek, Jiri; Švarcová, Silvie; Dalton Transactions  (2022) –; doi:10.1039/D1DT04160F

data_7709373
_publ_section_title
;
 Long-chain mercury carboxylates relevant to saponification in oil and
 tempera paintings: XRPD and ssNMR complementary study of the crystal
 structures
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D1DT04160F
_journal_year                    2022
_chemical_formula_sum            'C36 H70 Hg O4'
_chemical_formula_weight         767.5
_chemical_name_common            'Mercury ocadecanoate'
_chemical_name_systematic        'Mercury stearate'
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_update_record
;
2021-12-09 deposited with the CCDC.	2022-01-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.368(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   100.294(2)
_cell_length_b                   4.86437(9)
_cell_length_c                   7.51745(13)
_cell_measurement_temperature    293
_cell_volume                     3666.47(12)
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'PANalytical XPertPRO'
_diffrn_radiation_monochromator  none
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_source                   'Sealed Cu X-ray tube'
_exptl_absorpt_coefficient_mu    7.778
_exptl_crystal_colour            white
_exptl_crystal_density_diffrn    1.3905
_exptl_crystal_F_000             1592
_pd_char_colour                  white
_pd_meas_2theta_range_inc        0.013
_pd_meas_2theta_range_max        79.992
_pd_meas_2theta_range_min        1.013
_pd_meas_number_of_points        6016
_pd_meas_scan_method             cont
_pd_proc_2theta_range_inc        0.013
_pd_proc_2theta_range_max        79.992
_pd_proc_2theta_range_min        2.615
_pd_proc_ls_background_function  '25 Legendre polynoms'
_pd_proc_ls_pref_orient_corr     'March & Dollase'
_pd_proc_ls_profile_function     Pseudo-Voigt
_pd_proc_ls_prof_R_factor        0.0620
_pd_proc_ls_prof_wR_expected     0.0366
_pd_proc_ls_prof_wR_factor       0.0836
_pd_spec_mounting                'Sample between capton films'
_pd_spec_mount_mode              transmission
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.33
_refine_ls_goodness_of_fit_all   2.28
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_constraints    159
_refine_ls_number_parameters     101
_refine_ls_number_restraints     53
_refine_ls_R_factor_all          0.0297
_refine_ls_R_factor_gt           0.0288
_refine_ls_shift/su_max          0.0487
_refine_ls_shift/su_mean         0.0078
_refine_ls_weighting_scheme      sigma
_refine_ls_wR_factor_all         0.0369
_refine_ls_wR_factor_gt          0.0365
_cod_data_source_file            d1dt04160f2.cif
_cod_data_source_block           I_CCDC1
_cod_original_formula_sum        'C36 H70 O4 Hg'
_cod_database_code               7709373
_publcif_datablock.id            {374e4193-2e11-477c-bec7-59cd4313f806}
_publcif_funding_html
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