Crystal structure of hexakis(μ~2~-4-<i>tert</i>-butoxy-4-oxobut-2-en-2-olato)trizinc
Shtokvish, Olgerd O.; Koval, Lyudmila I.; Pekhnyo, Vasyl I.; Acta Crystallographica Section E 70 (2014) 483–485; doi:10.1107/S1600536814024337

data_2240187
_publ_section_title
;
 Crystal structure of
 hexakis(\m~2~-4-<i>tert</i>-butoxy-4-oxobut-2-en-2-olato)trizinc
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              483
_journal_page_last               485
_journal_paper_doi               10.1107/S1600536814024337
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          '[Zn3 (C8 H13 O3)6]'
_chemical_formula_moiety         'C48 H78 O18 Zn3'
_chemical_formula_sum            'C48 H78 O18 Zn3'
_chemical_formula_weight         1139.21
_chemical_name_common
'Trimeric bis(1-<i>tert</i>-butyl acetoacetato)zinc(II)'
_chemical_name_systematic
Hexakis(\m~2~-4-<i>tert</i>-butoxy-4-oxobut-2-en-2-olato)-1:2\k^6^<i>O</i>^2^,<i>O</i>^4^:<i>O</i>^2^;2:3\k^6^<i>O</i>^2^:<i>O</i>^2^,<i>O</i>^4^;1:3\k^3^<i>O</i>^2^,<i>O</i>^4^:<i>O</i>^2^;3:1\k^3^<i>O</i>^2^,<i>O</i>^4^:<i>O</i>^2^-trizinc,
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 101.0960(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.7816(2)
_cell_length_b                   16.9347(4)
_cell_length_c                   17.5319(4)
_cell_measurement_reflns_used    9910
_cell_measurement_temperature    100.10(10)
_cell_measurement_theta_max      27.43
_cell_measurement_theta_min      2.22
_cell_volume                     2849.84(11)
_computing_cell_refinement
;
SAINT (Bruker, 2007)
;
_computing_data_collection
;
APEX2 (Bruker, 2007)
;
_computing_data_reduction
;
SAINT (Bruker, 2007)
;
_computing_molecular_graphics
;
SHELXTL (Sheldrick, 2008)
;
_computing_publication_material
;
SHELXTL (Sheldrick, 2008) and publCIF (Westrip,
2010)
;
_computing_structure_refinement
;
SHELXL97 (Sheldrick, 2008)
;
_computing_structure_solution
;
SHELXS97 (Sheldrick, 2008)
;
_diffrn_ambient_temperature      100.10(10)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0553
_diffrn_reflns_av_sigmaI/netI    0.0433
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            46427
_diffrn_reflns_theta_full        27.89
_diffrn_reflns_theta_max         27.89
_diffrn_reflns_theta_min         1.69
_exptl_absorpt_coefficient_mu    1.317
_exptl_absorpt_correction_T_max  0.814
_exptl_absorpt_correction_T_min  0.792
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2001)
;
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.328
_exptl_crystal_description       block
_exptl_crystal_F_000             1200
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.443
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     325
_refine_ls_number_reflns         6684
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.0576
_refine_ls_R_factor_gt           0.0351
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0222P)^2^+1.7611P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0590
_refine_ls_wR_factor_ref         0.0649
_reflns_number_gt                5163
_reflns_number_total             6684
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            gk2617sup1.cf
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2240187
_cod_database_fobs_code          2240187