ESP‒ALIE Analysis as a Theoretical Tool for Identifying the Coordination Atoms of Possible Multisite Extractants: Validation and Prediction
Wang, Qi; Wang, Ning; Liu, Wenhui; Yan, Yan; Su, Hongmei; Wang, Min; Zhang, Guanju; Yang, Yanzhao; ACS Sustainable Chemistry & Engineering 8 (2020) 14353–14364; doi:10.1021/acssuschemeng.0c03934

data_4518049
_publ_section_title
;
 ESP--ALIE Analysis as a Theoretical Tool for Identifying the Coordination
 Atoms of Possible Multisite Extractants: Validation and Prediction
;
_journal_issue                   38
_journal_name_full               'ACS Sustainable Chemistry &amp; Engineering'
_journal_page_first              14353
_journal_page_last               14364
_journal_paper_doi               10.1021/acssuschemeng.0c03934
_journal_volume                  8
_journal_year                    2020
_chemical_formula_moiety         '2(C16 H28 Cl4 N4 Pt S2)'
_chemical_formula_sum            'C32 H56 Cl8 N8 Pt2 S4'
_chemical_formula_weight         1354.86
_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   geom
_atom_sites_solution_primary     dual
_audit_creation_date             2019-02-27
_audit_creation_method
;
Olex2 1.2
(compiled 2018.04.26 svn.r3504 for OlexSys, GUI svn.r5492)
;
_cell_angle_alpha                90
_cell_angle_beta                 111.737(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   15.7093(4)
_cell_length_b                   11.6599(3)
_cell_length_c                   14.4112(4)
_cell_measurement_reflns_used    6169
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      75.7610
_cell_measurement_theta_min      2.9590
_cell_volume                     2451.98(12)
_computing_cell_refinement       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.40.25a (Rigaku OD, 2018)'
_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    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      298(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  t~exp~   \w     \q     \k     \f   Frames
--------------------------------------------------------------------------
  1  \w    -64.00 -37.00   1.00    0.10    --  -48.45 -54.00 109.00   27
  2  \w    -54.00  24.00   1.00    0.10    --  -48.45  54.00-106.00   78
  3  \w   -120.00 -67.00   1.00    0.10    --  -48.45 -54.00 109.00   53
  4  \w    -23.00  39.00   1.00    0.10    --   48.45 -54.00 109.00   62
  5  \w    -81.00 -55.00   1.00    0.35    --  -86.25  54.00-106.00   26
  6  \w     96.00 123.00   1.00    0.35    --  106.49  54.00-106.00   27
  7  \w     36.00 107.00   1.00    0.35    --  106.49 -54.00 109.00   71
  8  \w   -118.00 -74.00   1.00    0.10    --  -48.45-125.00 -90.00   44
  9  \w   -159.00-125.00   1.00    0.35    --  -86.25-125.00-150.00   34
 10  \w   -118.00 -73.00   1.00    0.35    --  -86.25 -54.00 109.00   45
 11  \w   -120.00 -78.00   1.00    0.35    --  -86.25-125.00-150.00   42
 12  \w     94.00 178.00   1.00    0.35    --  106.49  45.00 120.00   84
 13  \w     95.00 171.00   1.00    0.35    --  106.49  30.00-120.00   76
 14  \w    100.00 176.00   1.00    0.35    --  106.49  45.00-180.00   76
 15  \w     35.00 116.00   1.00    0.35    --  106.49-125.00   0.00   81
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       '\w scans'
_diffrn_measurement_specimen_support 'Mitegen 50um'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0075320000
_diffrn_orient_matrix_UB_12      -0.0868093000
_diffrn_orient_matrix_UB_13      0.0833426000
_diffrn_orient_matrix_UB_21      -0.1053001000
_diffrn_orient_matrix_UB_22      -0.0037064000
_diffrn_orient_matrix_UB_23      -0.0350364000
_diffrn_orient_matrix_UB_31      -0.0027624000
_diffrn_orient_matrix_UB_32      -0.0994757000
_diffrn_orient_matrix_UB_33      -0.0712913000
_diffrn_radiation_collimation    0.3
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0322
_diffrn_reflns_av_unetI/netI     0.0338
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            13840
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         67.076
_diffrn_reflns_theta_min         3.028
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_current           24.0
_diffrn_source_power             1.2
_diffrn_source_target            Mo
_diffrn_source_type              'PhotonJet (Cu) X-ray Source'
_diffrn_source_voltage           50.0
_exptl_absorpt_coefficient_mu    16.387
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46975
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.25a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light orange'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    orange
_exptl_crystal_density_diffrn    1.835
_exptl_crystal_description       block
_exptl_crystal_F_000             1320
_exptl_crystal_size_max          0.05
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         1.572
_refine_diff_density_min         -1.646
_refine_diff_density_rms         0.229
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.197
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     251
_refine_ls_number_reflns         4343
_refine_ls_number_restraints     61
_refine_ls_restrained_S_all      1.227
_refine_ls_R_factor_all          0.0539
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0977P)^2^+3.8853P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1286
_refine_ls_wR_factor_ref         0.1789
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3408
_reflns_number_total             4343
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sc0c03934_si_002.cif
_cod_data_source_block           190226d
_cod_depositor_comments          'Adding full bibliography for 4518049.cif.'
_cod_database_code               4518049
_shelxl_version_number           2013-4
_chemical_oxdiff_formula         SCNPt
_reflns_odcompleteness_completeness 99.03
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_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. Restrained distances
 C4-C5
 1.55 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
N1 \\sim N2 \\sim C1 \\sim C2 \\sim C3 \\sim C4 \\sim C5 \\sim C6 \\sim C7
\\sim C8: within 2A with sigma of 0.004 and sigma for terminal atoms of 0.008
4.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C4(H4A,H4B), C5(H5A,H5B), C10(H10A,H10B), C12(H12A,H12B),
 C16(H16A,H16B)
4.b Aromatic/amide H refined with riding coordinates:
 C1(H1), C8(H8), C9(H9), C11(H11)
4.c Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C6(H6A,H6B,H6C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C)
;
_shelx_res_checksum              51715
_shelx_hkl_checksum              20292
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.674
_oxdiff_exptl_absorpt_empirical_full_min 0.711