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_7061887
_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 Gd O9 S3'
_chemical_formula_sum            'C15 H15 Gd O9 S3'
_chemical_formula_weight         592.70
_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                 101.07(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.960(3)
_cell_length_b                   12.000(2)
_cell_length_c                   10.600(2)
_cell_measurement_reflns_used    3298
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25
_cell_measurement_theta_min      2
_cell_volume                     1867.5(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)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.0491
_diffrn_reflns_av_unetI/netI     0.0213
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_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            39196
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.027
_diffrn_reflns_theta_max         25.027
_diffrn_reflns_theta_min         1.387
_diffrn_source                   'MX1 Beamline Australian Synchrotron'
_exptl_absorpt_coefficient_mu    3.935
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    2.108
_exptl_crystal_description       block
_exptl_crystal_F_000             1156
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.06
_exptl_crystal_size_min          0.04
_refine_diff_density_max         2.230
_refine_diff_density_min         -1.344
_refine_diff_density_rms         0.133
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     281
_refine_ls_number_reflns         3298
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.037
_refine_ls_R_factor_all          0.0329
_refine_ls_R_factor_gt           0.0312
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0635P)^2^+3.1163P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0876
_refine_ls_wR_factor_ref         0.0896
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3088
_reflns_number_total             3298
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2nj03556a2.cif
_cod_data_source_block           vv1gd
_cod_depositor_comments
'Adding full bibliography for 7061882--7061892.cif.'
_cod_original_cell_volume        1867.5(7)
_cod_database_code               7061887
_shelx_shelxl_version_number     2018/3
_shelx_estimated_absorpt_t_max   0.858
_shelx_estimated_absorpt_t_min   0.694
_olex2_refinement_description
;
1. Shared sites
{H3A, H3B}
{H8BB, H8AA}
2. Others
 Fixed Uiso: H8A(0.054) H8B(0.054) H9A(0.049) H9B(0.049) H7A(0.051) H7B(0.051)
 H3B(0.045) H3A(0.045) H13A(0.045) H13(0.045) H8BB(0.044) H8AA(0.044)
 H10(0.047) H10A(0.047) H15(0.046) H15A(0.046) H5A(0.046) H5B(0.046)
 H9AA(0.051) H9(0.051) H14(0.05) H14A(0.05) H4(0.049) H4A(0.049)
 Fixed X: H8A(0.41556) H8B(0.441958) H9A(0.443168) H9B(0.489419) H7A(0.585745)
 H7B(0.58813) H3B(0.729856) H3A(0.731022) H13A(0.750919) H13(0.747172)
 H8BB(0.242707) H8AA(0.243173) H10(0.246017) H10A(0.246281) H15(0.771769)
 H15A(0.769824) H5A(0.877226) H5B(0.875963) H9AA(0.090622) H9(0.08485)
 H14(0.910344) H14A(0.927972) H4(0.884661) H4A(0.996517)
 Fixed Y: H8A(0.452308) H8B(0.404448) H9A(0.598714) H9B(0.696904)
 H7A(0.435573) H7B(0.38963) H3B(0.421834) H3A(0.419164) H13A(0.649903)
 H13(0.648695) H8BB(0.829778) H8AA(0.830564) H10(0.573718) H10A(0.57057)
 H15(0.675764) H15A(0.667738) H5A(0.610103) H5B(0.608293) H9AA(0.633009)
 H9(0.822508) H14(0.629111) H14A(0.674063) H4(0.39671) H4A(0.549801)
 Fixed Z: H8A(0.36587) H8B(0.264378) H9A(0.478734) H9B(0.502405) H7A(0.095589)
 H7B(0.211836) H3B(0.670456) H3A(0.670938) H13A(-0.184365) H13(-0.182774)
 H8BB(0.174157) H8AA(0.173048) H10(-0.07832) H10A(-0.072864) H15(0.206419)
 H15A(0.205712) H5A(0.464468) H5B(0.462198) H9AA(-0.138348) H9(0.07104) H14(-
 0.116301) H14A(0.186712) H4(0.792357) H4A(0.637016)
;
_shelx_res_checksum              45690
_olex2_submission_special_instructions 'No special instructions were received'