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_7061891
_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         'C30 H26 O16 S6 Y2, H2 O'
_chemical_formula_sum            'C30 H28 O17 S6 Y2'
_chemical_formula_weight         1030.70
_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                 116.41(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.920(2)
_cell_length_b                   19.170(4)
_cell_length_c                   11.080(2)
_cell_measurement_reflns_used    3313
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     1887.1(8)
_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)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.993
_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_R_equivalents  0.0407
_diffrn_reflns_av_unetI/netI     0.0212
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            30379
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_theta_full        25.021
_diffrn_reflns_theta_max         25.021
_diffrn_reflns_theta_min         2.125
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    3.466
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.814
_exptl_crystal_description       block
_exptl_crystal_F_000             1036
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.777
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.086
_refine_ls_extinction_coef       0.0045(7)
_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   1.073
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     280
_refine_ls_number_reflns         3313
_refine_ls_number_restraints     18
_refine_ls_restrained_S_all      1.102
_refine_ls_R_factor_all          0.0374
_refine_ls_R_factor_gt           0.0357
_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^)+(0.0622P)^2^+1.7188P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0965
_refine_ls_wR_factor_ref         0.0978
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3174
_reflns_number_total             3313
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj03556a2.cif
_cod_data_source_block           vv1y
_cod_depositor_comments
'Adding full bibliography for 7061882--7061892.cif.'
_cod_database_code               7061891
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.934
_shelx_estimated_absorpt_t_min   0.723
_olex2_refinement_description
;
1. Shared sites
{H10, H10A}
{H8BB, H8AA}
{H15A, H15}
2. Others
 Fixed Sof: O9(0.5) H9B(0.5) H9C(0.5)
 Fixed Uiso: H8A(0.043) H8B(0.043) H7A(0.049) H7B(0.049) H10A(0.047)
 H10(0.047) H5B(0.047) H5A(0.047) H8AA(0.044) H8BB(0.044) H3A(0.052) H3B(0.052)
 H13A(0.051) H13(0.051) H15(0.053) H15A(0.053) H9B(0.068) H9C(0.068) H14(0.05)
 H14A(0.05) H4A(0.034) H4(0.034) H9(0.05) H9A(0.05)
 Fixed X: H8A(0.597062) H8B(0.58077) H7A(1.086796) H7B(1.024981)
 H10A(0.315675) H10(0.307659) H5B(0.852715) H5A(0.85736) H8AA(0.66103)
 H8BB(0.659671) H3A(0.511774) H3B(0.52486) H13A(0.988661) H13(0.968517)
 H15(1.225493) H15A(1.23184) H9B(1.060519) H9C(0.981623) H14(1.147197)
 H14A(1.180761) H4A(0.772659) H4(0.477196) H9(0.446575) H9A(0.200045)
 Fixed Y: H8A(0.53488) H8B(0.58169) H7A(0.545891) H7B(0.528027) H10A(0.486275)
 H10(0.480517) H5B(0.351523) H5A(0.351482) H8AA(0.38276) H8BB(0.379946)
 H3A(0.285733) H3B(0.28476) H13A(0.326291) H13(0.316133) H15(0.261671)
 H15A(0.257216) H9B(0.526116) H9C(0.480526) H14(0.183) H14A(0.138945)
 H4A(0.250549) H4(0.201395) H9(0.353875) H9A(0.432441)
 Fixed Z: H8A(0.635447) H8B(0.539136) H7A(0.722453) H7B(0.804294)
 H10A(0.112772) H10(0.11345) H5B(0.957423) H5A(0.950716) H8AA(0.089395)
 H8BB(0.092434) H3A(0.601722) H3B(0.599094) H13A(0.750494) H13(0.744409)
 H15(0.556041) H15A(0.560816) H9B(1.059434) H9C(0.961063) H14(0.855816)
 H14A(0.689387) H4A(1.038971) H4(0.756488) H9(-0.136508) H9A(-0.13492)
;
_shelx_res_checksum              74823
_olex2_submission_special_instructions 'No special instructions were received'