Tetra-μ~3~-<i>tert</i>-butoxo-tetrakis[ethylzinc(II)]
Moratti, Stephen C.; Simpson, Jim; Acta Crystallographica Section E 63 (2007) m2444–m2444; doi:10.1107/S1600536807042018

data_2215496
_publ_section_title
;
 Tetra-\m~3~-<i>tert</i>-butoxo-tetrakis[ethylzinc(II)]
;
_journal_coeditor_code           HB2516
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m2444
_journal_page_last               m2444
_journal_paper_doi               10.1107/S1600536807042018
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          '[Zn4 (C2 H5)4 (C4 H9 O)4]'
_chemical_formula_moiety         'C24 H56 O4 Zn4'
_chemical_formula_sum            'C24 H56 O4 Zn4'
_chemical_formula_weight         670.17
_chemical_name_systematic
;
Tetra-\m~3~-tert-butoxo-tetrakis[ethylzinc(II)]
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                94.740(2)
_cell_angle_beta                 101.120(2)
_cell_angle_gamma                113.086(2)
_cell_formula_units_Z            2
_cell_length_a                   10.0097(3)
_cell_length_b                   10.1372(3)
_cell_length_c                   17.7908(7)
_cell_measurement_reflns_used    13011
_cell_measurement_temperature    220(2)
_cell_measurement_theta_max      25.03
_cell_measurement_theta_min      1.00
_cell_volume                     1604.25(10)
_computing_cell_refinement       'SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
SCALEPACK and DENZO (Otwinowski & Minor, 1997)
;
_computing_molecular_graphics    'ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
;
SHELXL97 (Sheldrick, 1997), enCIFer (Allen <i>et al.</i>,  2004)
and
PLATON (Spek, 2003)
;
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>,  1993)'
_diffrn_ambient_temperature      220(2)
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'Thin-slice \w and \f'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0682
_diffrn_reflns_av_sigmaI/netI    0.0671
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            13938
_diffrn_reflns_theta_full        25.13
_diffrn_reflns_theta_max         25.13
_diffrn_reflns_theta_min         3.51
_exptl_absorpt_coefficient_mu    2.977
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.808
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.387
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             704
_exptl_crystal_size_max          0.23
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_refine_diff_density_max         0.627
_refine_diff_density_min         -0.702
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     293
_refine_ls_number_reflns         5615
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.058
_refine_ls_R_factor_all          0.0893
_refine_ls_R_factor_gt           0.0611
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0757P)^2^+2.8014P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1486
_refine_ls_wR_factor_ref         0.1688
_reflns_number_gt                4047
_reflns_number_total             5615
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2516.cif
_cod_data_source_block           I
_cod_original_cell_volume        1604.25(9)
_cod_database_code               2215496
_cod_database_fobs_code          2215496