Synthesis and structures of divalent Co, Ni, Zn and Cd complexes of mixed dichalcogen and dipnictogen ligands with corrosion inhibition properties: experimental and computational studies
Yusuf, Tunde L.; Quadri, Taiwo W.; Tolufashe, Gideon F.; Olasunkanmi, Lukman O.; Ebenso, Eno E.; van Zyl, Werner E.; RSC Advances 10 (2020) 41967–41982; doi:10.1039/D0RA07770D

data_7241656
_publ_section_title
;
 Synthesis and structures of divalent Co, Ni, Zn and Cd complexes of mixed
 dichalcogen and dipnictogen ligands with corrosion inhibition properties:
 experimental and computational studies
;
_journal_issue                   69
_journal_name_full               'RSC Advances'
_journal_page_first              41967
_journal_page_last               41982
_journal_paper_doi               10.1039/D0RA07770D
_journal_volume                  10
_journal_year                    2020
_chemical_formula_moiety         'C32 H36 Cd N2 O4 P2 S4'
_chemical_formula_sum            'C32 H36 Cd N2 O4 P2 S4'
_chemical_formula_weight         815.21
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2020-07-20
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-09-04 deposited with the CCDC.	2020-11-09 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 112.9760(10)
_cell_angle_gamma                90
_cell_formula_units_Z            20
_cell_length_a                   49.6546(10)
_cell_length_b                   11.0919(2)
_cell_length_c                   34.7070(7)
_cell_measurement_reflns_used    9899
_cell_measurement_temperature    100
_cell_measurement_theta_max      28.33
_cell_measurement_theta_min      2.61
_cell_volume                     17598.9(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_temperature      100
_diffrn_detector                 'CCD area detector'
_diffrn_detector_area_resol_mean 5.6
_diffrn_detector_type            'Bruker SMART CCD 6000 area detector'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_measurement_device_type  'Bruker SMART CCD 6000 area detector'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       65
_diffrn_reflns_limit_h_min       -66
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            139572
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.386
_diffrn_reflns_theta_min         0.891
_diffrn_source                   'sealed X-ray tube'
_diffrn_source_target            Mo
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.987
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.6786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.538
_exptl_crystal_description       block
_exptl_crystal_F_000             8320
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_refine_diff_density_max         1.805
_refine_diff_density_min         -1.436
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.189
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1024
_refine_ls_number_reflns         21937
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.189
_refine_ls_R_factor_all          0.0525
_refine_ls_R_factor_gt           0.0417
_refine_ls_shift/su_max          0.777
_refine_ls_shift/su_mean         0.012
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0272P)^2^+66.5586P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0891
_refine_ls_wR_factor_ref         0.0931
_reflns_Friedel_coverage         0.000
_reflns_number_gt                18628
_reflns_number_total             21937
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ra07770d2.cif
_cod_data_source_block           4
_cod_database_code               7241656
_shelx_shelxl_version_number     2018/3
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Secondary CH2 refined with riding coordinates:
 C1B(H1BA,H1BB), C2B(H2BA,H2BB), C4B(H4BA,H4BB), C5B(H5BA,H5BB), C1A(H4AA,
 H4AB), C2A(H5AA,H5AB), C18A(H1AA,H1AB), C20A(H2AA,H2AB), C1C(H1CA,H1CB),
 C2C(H2CA,H2CB)
2.b Aromatic/amide H refined with riding coordinates:
 C8B(H8B), C9B(H9B), C11B(H11B), C12B(H12B), C15B(H15B), C16B(H16B),
 C18B(H18B), C19B(H19B), C21B(H21B), C22B(H22B), C23B(H23B), C27B(H27B),
 C28B(H28B), C29B(H29B), C30B(H30B), C31B(H31B), C0AA(H21A), C5A(H19A),
 C6A(H18A), C8A(H16A), C9A(H15A), C12A(H12A), C13A(H11A), C15A(H8A), C16A(H9A),
 C22A(H22A), C23A(H23A), C26A(H26A), C28A(H28A), C30A(H30A), C31A(H31A),
 C32A(H32A), C5C(H5C), C6C(H6C), C8C(H8C), C9C(H9C), C12C(H12C), C13C(H13G),
 C14C(H14C), C16C(H16C)
2.c Idealised Me refined as rotating group:
 C3B(H3BA,H3BB,H3BC), C6B(H6BA,H6BB,H6BC), C13B(H13A,H13B,H13C), C20B(H20A,
 H20B,H20C), C3A(H6AA,H6AB,H6AC), C10A(H0AA,H0AB,H0AC), C17A(H13D,H13E,H13F),
 C21A(H3AA,H3AB,H3AC), C3C(H3CA,H3CB,H3CC), C10C(H10A,H10B,H10C)
;
_shelx_res_checksum              52318
_olex2_submission_special_instructions 'No special instructions were received'