Crystal structure and Hirshfeld surface analysis of bis-(μ-4-<i>tert</i>-but-oxy-4-oxobut-2-en-2-olato)bis-[(4-<i>tert</i>-but-oxy-4-oxobut-2-en-2-olato)ethano-lzinc(II)].
Shtokvysh, Olherd O.; Dyakonenko, Viktoriya V.; Koval, Lyudmila I.; Pekhnyo, Vasyl I.; Acta crystallographica. Section E, Crystallographic communications 79 (2023) 478–481; doi:10.1107/S2056989023003377

data_2022753
_publ_section_title
;
 Crystal structure and Hirshfeld surface analysis of
 bis-(&#x3bc;-4-<i>tert</i>-but-oxy-4-oxobut-2-en-2-olato)bis-[(4-<i>tert</i>-but-oxy-4-oxobut-2-en-2-olato)ethano-lzinc(II)].
;
_journal_coeditor_code           YZ2031
_journal_issue                   'Pt 5'
_journal_name_full
'Acta crystallographica. Section E, Crystallographic communications'
_journal_page_first              478
_journal_page_last               481
_journal_paper_doi               10.1107/S2056989023003377
_journal_volume                  79
_journal_year                    2023
_chemical_formula_iupac          '[Zn2 (C8 H13 O3)4 (C2 H6 O1)2]'
_chemical_formula_moiety         'C36 H64 O14 Zn2'
_chemical_formula_sum            'C36 H64 O14 Zn2'
_chemical_formula_weight         851.61
_chemical_name_systematic
Bis(\m-4-<i>tert</i>-butoxy-4-oxobut-2-en-2-olato)bis[(4-<i>tert</i>-butoxy-4-oxobut-2-en-2-olato)ethanolzinc(II)]
_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   mixed
_atom_sites_solution_primary     iterative
_cell_angle_alpha                90
_cell_angle_beta                 103.043(5)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.1689(5)
_cell_length_b                   22.8882(10)
_cell_length_c                   11.0743(5)
_cell_measurement_reflns_used    2231
_cell_measurement_temperature    295.0
_cell_measurement_theta_max      21.8270
_cell_measurement_theta_min      3.7160
_cell_volume                     2264.09(19)
_computing_cell_refinement
;
CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)
;
_computing_data_collection
;
CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)
;
_computing_data_reduction
;
CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)
;
_computing_molecular_graphics
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009), Mercury 2022.3.0
(Macrae et al., 2020)
;
_computing_publication_material
;
Olex2 1.5 (Dolomanov <i>et al.</i>,  2009)
;
_computing_structure_refinement
;
<i>SHELXL2019/3</i> (Sheldrick, 2015)
;
_computing_structure_solution
;
<i>olex2.solve</i> 1.5 (Bourhis <i>et al.</i>,  2015)
;
_diffrn_ambient_temperature      295.00
_diffrn_detector_area_resol_mean 16.1827
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'Xcalibur, Sapphire3'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0509
_diffrn_reflns_av_unetI/netI     0.0469
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            18037
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         3.161
_exptl_absorpt_coefficient_mu    1.116
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.46038
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(CrysAlisPro; Rigaku OD, 2018)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.249
_exptl_crystal_description       block
_exptl_crystal_F_000             904
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.561
_refine_diff_density_min         -0.343
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     268
_refine_ls_number_reflns         4622
_refine_ls_number_restraints     53
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0902
_refine_ls_R_factor_gt           0.0605
_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^)+(0.0617P)^2^+0.6818P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1361
_refine_ls_wR_factor_ref         0.1535
_reflns_number_gt                3257
_reflns_number_total             4622
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            yz2031sup1.cif
_cod_data_source_block           I
_cod_depositor_comments          'Adding full bibliography for 2022753.cif.'
_cod_original_cell_volume        2264.10(19)
_cod_database_code               2022753
_cod_database_fobs_code          2022753
_shelx_estimated_absorpt_t_min   0.605
_shelx_estimated_absorpt_t_max   0.808
_shelx_hkl_checksum              76570
_shelx_res_checksum              45877