Methylzinc <i>tert</i>-butoxide tetrahydrofuran solvate
Bond, Andrew D.; Linton, David J.; Wheatley, Andrew E. H.; Acta Crystallographica Section E 57 (2001) m298–m300; doi:10.1107/S1600536801009667

data_2200542
_publ_section_title
;
 Methylzinc <i>tert</i>-butoxide tetrahydrofuran solvate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              m298
_journal_page_last               m300
_journal_paper_doi               10.1107/S1600536801009667
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '[Zn4 (C H3)4 (C4 H9 O)4], C4 H8 O'
_chemical_formula_moiety         'C20 H48 O4 Zn4, C4 H8 O'
_chemical_formula_sum            'C24 H56 O5 Zn4'
_chemical_formula_weight         686.17
_chemical_name_common
;
 Methylzinc tert-butoxide, thf solvate
;
_chemical_name_systematic
;
tetra-\m~3~-tert-butoxo-tetrakis(methylzinc) tetrahydrofuran solvate
;
_space_group_IT_number           142
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-I 4bd 2c'
_symmetry_space_group_name_H-M   'I 41/a c d :2'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   14.8323(7)
_cell_length_b                   14.8323(7)
_cell_length_c                   30.0976(10)
_cell_measurement_reflns_used    6316
_cell_measurement_temperature    230(2)
_cell_measurement_theta_max      27.48
_cell_measurement_theta_min      1.00
_cell_volume                     6621.4(5)
_computing_cell_refinement       'HKL SCALEPACK (Otwinowski & Minor, 1997)'
_computing_data_collection       'COLLECT (Nonius, 1998)'
_computing_data_reduction
;
HKL DENZO (Otwinowski & Minor, 1997) and SCALEPACK
;
_computing_publication_material  SHELXL97
_computing_structure_refinement  'SHELXL97 (Sheldrick 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick 1997)'
_diffrn_ambient_temperature      230(2)
_diffrn_measured_fraction_theta_full .986
_diffrn_measured_fraction_theta_max .986
_diffrn_measurement_device_type  'Nonius KappaCCD'
_diffrn_measurement_method       'thin-slice \w and \f scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0553
_diffrn_reflns_av_sigmaI/netI    .0351
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_number            10143
_diffrn_reflns_theta_full        27.47
_diffrn_reflns_theta_max         27.47
_diffrn_reflns_theta_min         3.68
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.889
_exptl_absorpt_correction_T_max  .515
_exptl_absorpt_correction_T_min  .425
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SORTAV; Blessing, 1995)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.377
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2880
_exptl_crystal_size_max          .23
_exptl_crystal_size_mid          .23
_exptl_crystal_size_min          .23
_refine_diff_density_max         .401
_refine_diff_density_min         -.528
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     85
_refine_ls_number_reflns         1876
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.076
_refine_ls_R_factor_all          .0587
_refine_ls_R_factor_gt           .0389
_refine_ls_shift/su_max          .016
_refine_ls_shift/su_mean         .002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0531P)^2^+5.7820P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .1097
_reflns_number_gt                1421
_reflns_number_total             1876
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            wn6021.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'I 41/a c d'
_cod_database_code               2200542
_cod_database_fobs_code          2200542