From Uncommon Ethylzinc Complexes Supported by Ureate Ligands to Water-Soluble ZnO Nanocrystals: A Mechanochemical Approach
Krupiński, Piotr; Grala, Agnieszka; Wolska-Pietkiewicz, Małgorzata; Danowski, Wojciech; Justyniak, Iwona; Lewiński, Janusz; ACS Sustainable Chemistry & Engineering 9 (2021) 1540–1549; doi:10.1021/acssuschemeng.0c06081

data_4518408
_publ_section_title
;
 From Uncommon Ethylzinc Complexes Supported by Ureate Ligands to
 Water-Soluble ZnO Nanocrystals: A Mechanochemical Approach
;
_journal_issue                   4
_journal_name_full               'ACS Sustainable Chemistry &amp; Engineering'
_journal_page_first              1540
_journal_page_last               1549
_journal_paper_doi               10.1021/acssuschemeng.0c06081
_journal_volume                  9
_journal_year                    2021
_chemical_formula_sum            'C164 H312 N16 O19 Zn8'
_chemical_formula_weight         3335.24
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_atom_sites_solution_hydrogens   geom
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_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   17.0950(3)
_cell_length_b                   14.3390(2)
_cell_length_c                   38.3640(6)
_cell_measurement_reflns_used    20805
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.91
_cell_volume                     9029.1(3)
_computing_cell_refinement       'Denzo & Scalepak (Otwinowski, Minor, 1997)'
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_computing_data_reduction        'Denzo & Scalepak (Otwinowski, Minor, 1997)'
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Nonius Kappa-CCD'
_diffrn_measurement_method       'area detector \w scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0346
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_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.993
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_diffrn_reflns_limit_l_min       -49
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_diffrn_reflns_theta_max         27.494
_diffrn_reflns_theta_min         3.047
_exptl_absorpt_coefficient_mu    1.105
_exptl_absorpt_correction_T_max  0.936
_exptl_absorpt_correction_T_min  0.809
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Scalepak (Otwinowski, Minor, 1997)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.227
_exptl_crystal_description       block
_exptl_crystal_F_000             3600
_exptl_crystal_size_max          0.22
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_refine_diff_density_max         1.308
_refine_diff_density_min         -0.699
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_refine_ls_extinction_method     none
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_refine_ls_restrained_S_all      1.041
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0579
_refine_ls_shift/su_max          0.002
_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^+19.5259P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1435
_refine_ls_wR_factor_ref         0.1523
_reflns_Friedel_coverage         0.000
_reflns_number_gt                16700
_reflns_number_total             20579
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            sc0c06081_si_002.cif
_cod_data_source_block           shelx
_cod_depositor_comments          'Adding full bibliography for 4518408.cif.'
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4518408
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              105
_shelx_hkl_checksum              75598