Exploring the reactivity of homoleptic organozincs towards SO2: Synthesis and structure of a homologous series of organozinc sulfinates
Tulewicz, Adam; Szejko, Vadim; Justyniak, Iwona; Wolska, Małgorzata; Lewinski, Janusz; Dalton Transactions  (2022) –; doi:10.1039/D2DT00577H

data_7709963
_publ_section_title
;
 Exploring the reactivity of homoleptic organozincs towards SO2: Synthesis
 and structure of a homologous series of organozinc sulfinates
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00577H
_journal_year                    2022
_chemical_formula_sum            'C32 H72 O8 S4 Zn4'
_chemical_formula_weight         974.61
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2021-10-19 deposited with the CCDC.	2022-04-11 downloaded from the CCDC.
;
_cell_angle_alpha                86.157(3)
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_cell_angle_gamma                75.515(3)
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_cell_length_b                   12.8183(7)
_cell_length_c                   16.1223(5)
_cell_measurement_reflns_used    5999
_cell_measurement_temperature    100(2)
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_cell_measurement_theta_min      2.8490
_cell_volume                     2345.05(16)
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_diffrn_ambient_temperature      100(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.2974
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Eos'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
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_diffrn_reflns_av_R_equivalents  0.0340
_diffrn_reflns_av_unetI/netI     0.0622
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
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_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.997
_diffrn_reflns_theta_min         2.390
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.238
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.45a (Rigaku Oxford Diffraction, 2019)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.380
_exptl_crystal_description       plate
_exptl_crystal_F_000             1024
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   0.836
_exptl_transmission_factor_min   0.640
_refine_diff_density_max         0.795
_refine_diff_density_min         -0.441
_refine_diff_density_rms         0.092
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         10221
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.019
_refine_ls_R_factor_all          0.0611
_refine_ls_R_factor_gt           0.0374
_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^)+(0.0232P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0646
_refine_ls_wR_factor_ref         0.0720
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7731
_reflns_number_total             10221
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d2dt00577h2.cif
_cod_data_source_block           shelx_CCDC1
_cod_database_code               7709963
_shelx_shelxl_version_number     2018/3
_shelx_res_checksum              32264
_shelx_hkl_checksum              77820