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_7061882
_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 La O9 S3'
_chemical_formula_sum            'C15 H15 La O9 S3'
_chemical_formula_weight         574.36
_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                 100.41(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   15.070(3)
_cell_length_b                   12.120(2)
_cell_length_c                   10.840(2)
_cell_measurement_reflns_used    3420
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     1947.3(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 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  'Silicon Double Crystal'
_diffrn_radiation_type           Synchrotron
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0646
_diffrn_reflns_av_unetI/netI     0.0237
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            41288
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.013
_diffrn_reflns_theta_max         25.013
_diffrn_reflns_theta_min         1.374
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    2.562
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.959
_exptl_crystal_description       block
_exptl_crystal_F_000             1128
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.717
_refine_diff_density_min         -1.444
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.099
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3420
_refine_ls_number_restraints     8
_refine_ls_restrained_S_all      1.100
_refine_ls_R_factor_all          0.0359
_refine_ls_R_factor_gt           0.0345
_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^)+(0.0656P)^2^+2.4182P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0958
_refine_ls_wR_factor_ref         0.0968
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3227
_reflns_number_total             3420
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj03556a2.cif
_cod_data_source_block           vv1la
_cod_depositor_comments
'Adding full bibliography for 7061882--7061892.cif.'
_cod_original_cell_volume        1947.3(7)
_cod_database_code               7061882
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.951
_shelx_estimated_absorpt_t_min   0.749
_olex2_refinement_description
;
1. Shared sites
{H15, H15A}
{H5B, H5A}
{H10, H10A}
{H8AA, H8BB}
2. Others
 Fixed Uiso: H7A(0.041) H7B(0.041) H9A(0.044) H9B(0.044) H8A(0.044) H8B(0.044)
 H15A(0.039) H15(0.039) H3B(0.038) H3A(0.038) H5A(0.038) H5B(0.038) H10A(0.04)
 H10(0.04) H8AA(0.04) H8BB(0.04) H13(0.04) H13A(0.04) H14A(0.045) H4(0.043)
 H9AA(0.045) H14(0.045) H9(0.045) H4A(0.043)
 Fixed X: H7A(0.553683) H7B(0.510802) H9A(0.410438) H9B(0.404555)
 H8A(0.586671) H8B(0.571749) H15A(0.243222) H15(0.245789) H3B(0.26845)
 H3A(0.267098) H5A(0.118734) H5B(0.122391) H10A(0.760388) H10(0.759857)
 H8AA(0.755628) H8BB(0.754959) H13(0.229012) H13A(0.232527) H14A(0.084988)
 H4(0.116032) H9AA(0.916413) H14(0.073392) H9(0.912313) H4A(-0.00211)
 Fixed Y: H7A(0.398915) H7B(0.300626) H9A(0.56978) H9B(0.619863) H8A(0.549984)
 H8B(0.597952) H15A(0.347005) H15(0.346692) H3B(0.580341) H3A(0.582162)
 H5A(0.390572) H5B(0.38294) H10A(0.16902) H10(0.1694) H8AA(0.423418)
 H8BB(0.425971) H13(0.32906) H13A(0.332997) H14A(0.370961) H4(0.604403)
 H9AA(0.171573) H14(0.347266) H9(0.364821) H4A(0.47407)
 Fixed Z: H7A(0.516308) H7B(0.498537) H9A(0.907143) H9B(0.795324)
 H8A(0.632146) H8B(0.738297) H15A(1.180152) H15(1.17915) H3B(0.331753)
 H3A(0.329694) H5A(0.528159) H5B(0.522583) H10A(0.826035) H10(0.825881)
 H8AA(1.072366) H8BB(1.067405) H13(0.800919) H13A(0.803144) H14A(1.110989)
 H4(0.210775) H9AA(0.931311) H14(0.80617) H9(1.130944) H4A(0.383596)
;
_shelx_res_checksum              10187
_olex2_submission_special_instructions 'No special instructions were received'