A 2-Mercaptobenzothiazole-functionalized ionic liquid for selective extraction of Pd(II) from hydrochloric acid medium
Zhang, Hong; Wang, Chen; Zheng, Yan; Wang, Shubin; Liu, Zhaohui; Yang, Yanzhao; RSC Adv.  (2016) –; doi:10.1039/C6RA12002D

data_7225719
_publ_section_title
;
 A 2-Mercaptobenzothiazole-functionalized ionic liquid for selective
 extraction of Pd(II) from hydrochloric acid medium
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA12002D
_journal_year                    2016
_chemical_formula_moiety         'C28 H16 N4 Pd2 S8, 4(H2 O)'
_chemical_formula_sum            'C26 H0 Cl N0 O8 Pd2 S10'
_chemical_formula_weight         1009.11
_chemical_name_systematic
'2-Mercaptobenzothiazolate palladium complexes'
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2016-01-10
_audit_creation_method
;
Olex2 1.2
(compiled 2015.09.30 svn.r3233 for OlexSys, GUI svn.r5103)
;
_audit_update_record
;
2016-02-11 deposited with the CCDC.
2016-06-24 downloaded from the CCDC.
;
_cell_angle_alpha                75.960(5)
_cell_angle_beta                 83.809(4)
_cell_angle_gamma                71.052(4)
_cell_formula_units_Z            1
_cell_length_a                   7.786(3)
_cell_length_b                   10.872(5)
_cell_length_c                   11.188(5)
_cell_measurement_reflns_used    1896
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.480
_cell_measurement_theta_min      2.767
_cell_volume                     868.5(7)
_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
;
Superflip (Palatinus & Chapuis, 2007;Palatinus & van der Lee, 2008;
Palatinus et al., 2012)
;
_diffrn_ambient_temperature      298.15
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.893
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.710
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.1059
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.893
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8233
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.893
_diffrn_reflns_theta_full        25.214
_diffrn_reflns_theta_max         27.413
_diffrn_reflns_theta_min         2.764
_exptl_absorpt_coefficient_mu    1.759
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.929
_exptl_crystal_F_000             489
_exptl_crystal_recrystallization_method 'Vapour Deposition'
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.077
_refine_diff_density_min         -0.536
_refine_diff_density_rms         0.126
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     208
_refine_ls_number_reflns         3546
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.1398
_refine_ls_R_factor_gt           0.0792
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0793P)^2^+0.2530P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1527
_refine_ls_wR_factor_ref         0.1750
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1983
_reflns_number_total             3546
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c6ra12002d1.cif
_cod_data_source_block           p
_cod_original_cell_volume        868.6(6)
_cod_database_code               7225719
_shelx_estimated_absorpt_t_max   0.872
_shelx_estimated_absorpt_t_min   0.778
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All O(H,H) groups
2. Uiso/Uaniso restraints and constraints
O1W \\sim O2W: within 1.7A with sigma of 0.004 and sigma for terminal atoms of
0.008
3.a Riding coordinates:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
3.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C2(H2), C3(H3), C4(H4), C10(H10), C11(H11), C12(H12), C13(H13)
;
_shelx_shelxl_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'