Kinetics and mechanistic details of bulk ZnO dissolution using a thiol–imidazole system
Koskela, Kristopher M.; Quiton, Stephen J.; Sharada, Shaama Mallikarjun; Williams, Travis J.; Brutchey, Richard L.; Chemical Science  (2022) –; doi:10.1039/D1SC06667F

data_1566414
_publ_section_title
;
 Kinetics and mechanistic details of bulk ZnO dissolution using a
 thiol--imidazole system
;
_journal_name_full               'Chemical Science'
_journal_paper_doi               10.1039/D1SC06667F
_journal_year                    2022
_chemical_formula_moiety         'C20 H22 N4 S2 Zn'
_chemical_formula_sum            'C20 H22 N4 S2 Zn'
_chemical_formula_weight         447.90
_chemical_name_common            kk00_24
_space_group_crystal_system      monoclinic
_space_group_IT_number           5
_space_group_name_Hall           'C 2y'
_space_group_name_H-M_alt        'C 1 2 1'
_atom_sites_solution_hydrogens   geom
_audit_block_doi                 10.5517/ccdc.csd.cc28zybk
_audit_update_record
;
2021-10-11 deposited with the CCDC.	2022-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 91.833(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   38.805(5)
_cell_length_b                   6.6795(9)
_cell_length_c                   16.442(2)
_cell_measurement_reflns_used    9879
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      30.4790
_cell_measurement_theta_min      2.4044
_cell_volume                     4259.6(9)
_computing_cell_refinement       'APEX3 v2018.1-0 (Bruker AXS, 2018)'
_computing_data_collection
'Bruker Instrument Service v2012.12.0.3 (Bruker AXS, 2012)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS, 2013)'
_computing_molecular_graphics    'shelXle (C.B. Huebschle, rev 882)'
_computing_publication_material  'SHELXTL XL 2017/1 (Bruker AXS, 2017)'
_computing_structure_refinement  'SHELXTL XL 2017/1 (Bruker AXS, 2017)'
_computing_structure_solution    'SHELXTL XT 2014/5 (Bruker AXS, 2014)'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Bruker APEX II CCD'
_diffrn_measurement_method       'omega- and phi-scans'
_diffrn_radiation_monochromator  'TRIUMPH curved-crystal'
_diffrn_radiation_type           'MoK\a '
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0535
_diffrn_reflns_av_unetI/netI     0.0430
_diffrn_reflns_limit_h_max       54
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            51009
_diffrn_reflns_theta_full        30.51
_diffrn_reflns_theta_max         30.51
_diffrn_reflns_theta_min         1.60
_diffrn_source                   'fine-focus tube'
_exptl_absorpt_coefficient_mu    1.361
_exptl_absorpt_correction_T_max  0.85
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS 2016/2 (Bruker AXS, 2016)'
_exptl_crystal_colour            'clear yellow'
_exptl_crystal_density_diffrn    1.397
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1856
_exptl_crystal_size_max          0.446
_exptl_crystal_size_mid          0.252
_exptl_crystal_size_min          0.124
_refine_diff_density_max         1.867
_refine_diff_density_min         -1.054
_refine_ls_abs_structure_details
;

Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.467(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     577
_refine_ls_number_reflns         12827
_refine_ls_number_restraints     63
_refine_ls_restrained_S_all      1.108
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0395
_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^)+(0.0676P)^2^+1.6451P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1094
_refine_ls_wR_factor_ref         0.1104
_reflns_number_gt                12185
_reflns_number_total             12827
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d1sc06667f3.cif
_cod_data_source_block           kk00_24
_cod_original_cell_volume        4259.6(10)
_cod_database_code               1566414
_shelx_res_checksum              27103