The Solid-State Structures of Dimethylzinc and Diethylzinc
Bacsa, John; Hanke, Felix; Hindley, Sarah; Odedra, Rajesh; Darling, George R.; Jones, Anthony C.; Steiner, Alexander; Angewandte Chemie International Edition 50 (2011) 11685–; doi:10.1002/anie.201105099

data_1543059
_publ_section_title
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 The Solid-State Structures of Dimethylzinc and Diethylzinc
;
_journal_issue                   49
_journal_name_full               'Angewandte Chemie International Edition'
_journal_page_first              11685
_journal_paper_doi               10.1002/anie.201105099
_journal_volume                  50
_journal_year                    2011
_chemical_formula_moiety         'C4 H10 Zn'
_chemical_formula_sum            'C4 H10 Zn'
_chemical_formula_weight         123.49
_chemical_melting_point          245
_chemical_name_common            Diethylzinc
_chemical_name_systematic
; 
 Diethylzinc 
;
_space_group_IT_number           109
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  'I 4bw -2'
_symmetry_space_group_name_H-M   'I 41 m d'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   9.893(7)
_cell_length_b                   9.893(7)
_cell_length_c                   5.300(4)
_cell_measurement_temperature    100(2)
_cell_volume                     518.7(7)
_computing_cell_refinement       SAINT-PLUS
_computing_data_collection       SMART
_computing_data_reduction        SAINT-PLUS
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.931
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Bruker Smart Apex'
_diffrn_measurement_method       \w
_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  0.0303
_diffrn_reflns_av_sigmaI/netI    0.0418
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            522
_diffrn_reflns_theta_full        24.93
_diffrn_reflns_theta_max         24.93
_diffrn_reflns_theta_min         5.83
_exptl_absorpt_coefficient_mu    4.559
_exptl_absorpt_correction_T_max  0.746
_exptl_absorpt_correction_T_min  0.611
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.581
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylindrical
_exptl_crystal_F_000             256
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.577
_refine_diff_density_min         -0.704
_refine_diff_density_rms         0.100
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.06(10)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.974
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     17
_refine_ls_number_reflns         238
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      0.972
_refine_ls_R_factor_all          0.0308
_refine_ls_R_factor_gt           0.0286
_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^)+(0.0417P)^2^+1.1200P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0676
_refine_ls_wR_factor_ref         0.0694
_reflns_number_gt                219
_reflns_number_total             238
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            Et2Zn.cif
_cod_data_source_block           Et2Zn
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '245 K' was changed to '245' - the
value should be numeric and without a unit designator.

Automatic conversion script
Id: cif_fix_values 4609 2016-04-01 06:22:49Z antanas 
;
_cod_original_cell_volume        518.8(6)
_cod_original_sg_symbol_H-M      I4(1)md
_cod_database_code               1543059