Synthesis, structure, and corrosion inhibiting properties of REIII 3-thiophenecarboxylate complexes
Vithana, Vidushi P.; Guo, Zhifang; Deacon, Glen B.; Somers, Anthony E.; Junk, Peter C.; New Journal of Chemistry 46 (2022) 19104–19111; doi:10.1039/D2NJ03556A

data_7061886
_publ_section_title
;
 Synthesis, structure, and corrosion inhibiting properties of REIII
 3-thiophenecarboxylate complexes
;
_journal_issue                   40
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              19104
_journal_page_last               19111
_journal_paper_doi               10.1039/D2NJ03556A
_journal_volume                  46
_journal_year                    2022
_chemical_formula_moiety         'C15 H15 O9 S3 Sm'
_chemical_formula_sum            'C15 H15 O9 S3 Sm'
_chemical_formula_weight         585.80
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2022-03-15
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_audit_update_record
;
2022-07-05 deposited with the CCDC.	2022-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 101.00(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.042(3)
_cell_length_b                   12.055(2)
_cell_length_c                   10.666(2)
_cell_measurement_reflns_used    3819
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     1898.5(6)
_computing_cell_refinement       'XDS (Kabsch, 1993)'
_computing_data_collection       'BluIce (McPhillips, 2002)'
_computing_data_reduction        'XDS (Kabsch, 1993)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'ADSC Quantum 210r'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_unetI/netI     0.0635
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            3819
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.385
_diffrn_reflns_theta_min         2.181
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    3.470
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.049
_exptl_crystal_description       block
_exptl_crystal_F_000             1148
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         2.811
_refine_diff_density_min         -3.341
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_refine_ls_extinction_coef       0.0055(14)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
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_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.0646
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_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1342P)^2^+3.1479P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1750
_refine_ls_wR_factor_ref         0.1791
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3570
_reflns_number_total             3819
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj03556a2.cif
_cod_data_source_block           vv1sm
_cod_depositor_comments
'Adding full bibliography for 7061882--7061892.cif.'
_cod_original_cell_volume        1898.6(7)
_cod_database_code               7061886
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.934
_shelx_estimated_absorpt_t_min   0.723
_olex2_refinement_description
;
1. Others
 Fixed Uiso: H9A(0.053) H9B(0.053) H8A(0.054) H8B(0.054) H7A(0.052) H7B(0.052)
 H14(0.05) H13(0.049) H5A(0.051) H5B(0.051) H10A(0.05) H10(0.05) H3B(0.051)
 H3A(0.051) H15(0.049) H8BB(0.052) H8AA(0.052) H4(0.051) H4A(0.051) H9(0.056)
 H9AA(0.056)
 Fixed X: H9A(0.547399) H9B(0.513309) H8A(0.58114) H8B(0.555442) H7A(0.427441)
 H7B(0.409046) H14(0.08029) H13(0.251275) H5A(0.75326) H5B(0.754921)
 H10A(0.269699) H10(0.269853) H3B(0.756098) H3A(0.755017) H15(0.229156)
 H8BB(0.127132) H8AA(0.122869) H4(0.924781) H4A(0.914909) H9(-0.000376)
 H9AA(0.118382)
 Fixed Y: H9A(0.601787) H9B(0.706276) H8A(0.455859) H8B(0.399776)
 H7A(0.435513) H7B(0.387987) H14(0.630193) H13(0.651199) H5A(0.57501)
 H5B(0.568115) H10A(0.420759) H10(0.420647) H3B(0.830838) H3A(0.829143)
 H15(0.674385) H8BB(0.622668) H8AA(0.61098) H4(0.827036) H4A(0.655524)
 H9(0.513427) H9AA(0.391996)
 Fixed Z: H9A(0.512848) H9B(0.504597) H8A(0.630169) H8B(0.726179)
 H7A(0.906417) H7B(0.790344) H14(1.102917) H13(1.182292) H5A(1.074991)
 H5B(1.064888) H10A(0.330336) H10(0.330941) H3B(0.826076) H3A(0.82474)
 H15(0.795628) H8BB(0.521216) H8AA(0.532128) H4(0.940736) H4A(1.152348)
 H9(0.40572) H9AA(0.209388)
;
_shelx_res_checksum              60152
_olex2_submission_special_instructions 'No special instructions were received'