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_1543060
_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         'C2 H6 Zn'
_chemical_formula_sum            'C2 H6 Zn'
_chemical_formula_weight         95.44
_chemical_melting_point          231
_chemical_name_common            \a-Dimethylzinc
_chemical_name_systematic
; 
 \a-Dimethylzinc 
;
_space_group_IT_number           136
_symmetry_cell_setting           tetragonal
_symmetry_space_group_name_Hall  '-P 4n 2n'
_symmetry_space_group_name_H-M   'P 42/m n m'
_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            2
_cell_length_a                   6.849(4)
_cell_length_b                   6.849(4)
_cell_length_c                   4.182(3)
_cell_measurement_temperature    200(2)
_cell_volume                     196.2(2)
_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      200(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.991
_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  0.0343
_diffrn_reflns_av_sigmaI/netI    0.0301
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       -6
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -3
_diffrn_reflns_number            403
_diffrn_reflns_theta_full        24.76
_diffrn_reflns_theta_max         24.76
_diffrn_reflns_theta_min         4.21
_exptl_absorpt_coefficient_mu    6.001
_exptl_absorpt_correction_T_max  0.725
_exptl_absorpt_correction_T_min  0.684
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.616
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       cylindrical
_exptl_crystal_F_000             96
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.5
_exptl_crystal_size_min          0.5
_refine_diff_density_max         0.183
_refine_diff_density_min         -0.203
_refine_diff_density_rms         0.045
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     8
_refine_ls_number_reflns         110
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0296
_refine_ls_R_factor_gt           0.0149
_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^)+(0.0180P)^2^+0.0690P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0380
_refine_ls_wR_factor_ref         0.0411
_reflns_number_gt                74
_reflns_number_total             110
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            a-Me2ZnX-t.cif
_cod_data_source_block           a-Me2Zn_tetragonal_cell
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '231 K' was changed to '231' - 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 
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_cod_original_sg_symbol_H-M      P4(2)/mnm
_cod_database_code               1543060