#------------------------------------------------------------------------------
#$Date: 2016-04-08 23:40:31 +0300 (Fri, 08 Apr 2016) $
#$Revision: 181987 $
#$URL: svn://www.crystallography.net/cod/cif/1/54/30/1543060.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_1543060
loop_
_publ_author_name
'Bacsa, John'
'Hanke, Felix'
'Hindley, Sarah'
'Odedra, Rajesh'
'Darling, George R.'
'Jones, Anthony C.'
'Steiner, Alexander'
_publ_section_title
;
 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            α-Dimethylzinc
_chemical_name_systematic
; 
 α-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       ω
_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/[σ²(Fo²)+(0.0180P)²+0.0690P] where P=(Fo²+2Fc²)/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 
;
_cod_original_sg_symbol_H-M      P4(2)/mnm
_cod_database_code               1543060
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'-y+1/2, x+1/2, z+1/2'
'y+1/2, -x+1/2, z+1/2'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y, x, -z'
'-y, -x, -z'
'-x, -y, -z'
'x, y, -z'
'y-1/2, -x-1/2, -z-1/2'
'-y-1/2, x-1/2, -z-1/2'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'
'-y, -x, z'
'y, x, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Zn1 Zn 0.0000 0.0000 0.0000 0.0490(3) Uani 1 8 d S . .
C1 C 0.1976(6) 0.1976(6) 0.0588(19) 0.056(2) Uiso 0.50 2 d SP . .
H1A H 0.3179 0.1573 -0.0496 0.083 Uiso 0.25 1 calc PR . .
H1B H 0.2233 0.2144 0.2876 0.083 Uiso 0.50 2 calc SPR . .
H1C H 0.1518 0.3213 -0.0318 0.083 Uiso 0.25 1 calc PR . .
loop_
_atom_site_aniso_label
_atom_site_aniso_U_11
_atom_site_aniso_U_22
_atom_site_aniso_U_33
_atom_site_aniso_U_23
_atom_site_aniso_U_13
_atom_site_aniso_U_12
Zn1 0.0465(4) 0.0465(4) 0.0540(5) 0.000 0.000 -0.0057(7)
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zn Zn 0.2839 1.4301 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
C1 Zn1 C1 180.0(4) 9 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 C1 1.929(6) .
Zn1 C1 3.462(7) 5_545
Zn1 C1 3.747(7) 5_544
Zn1 Zn1 9.686(5) 1_665
