#------------------------------------------------------------------------------
#$Date: 2018-08-18 21:24:20 +0300 (Sat, 18 Aug 2018) $
#$Revision: 209912 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/07/49/4074951.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_4074951
loop_
_publ_author_name
'Guerrero, Antonio'
'Hughes, David L.'
'Bochmann, Manfred'
_publ_section_title
;
 Synthesis and Crystal Structure of Ethyl Zinc Chloride
;
_journal_coden_ASTM              ORGND7
_journal_issue                   6
_journal_name_full               Organometallics
_journal_page_first              1525
_journal_page_last               1527
_journal_paper_doi               10.1021/om051043x
_journal_volume                  25
_journal_year                    2006
_chemical_formula_moiety         'C2 H5 Cl Zn'
_chemical_formula_structural     '[Zn Et Cl]'
_chemical_formula_sum            'C2 H5 Cl Zn'
_chemical_formula_weight         129.88
_space_group_IT_number           61
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2ac 2ab'
_symmetry_space_group_name_H-M   'P b c a'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           'SHELXL-97 and CrysAlis RED'
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   6.3802(6)
_cell_length_b                   5.9324(4)
_cell_length_c                   21.8428(17)
_cell_measurement_temperature    140(2)
_cell_volume                     826.75(12)
_computing_cell_refinement
;
 CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.27p5 beta 
;
_computing_data_collection
;
 CrysAlis CCD, Oxford Diffraction Ltd., Version 1.171.27p5 beta 
;
_computing_data_reduction
;
 CrysAlis RED, Oxford Diffraction Ltd., Version 1.171.27p5 beta 
;
_computing_molecular_graphics    'ORTEP (Johnson, 1971)'
_computing_publication_material  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997b)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1997a)'
_diffrn_ambient_temperature      140(1)
_diffrn_detector_area_resol_mean 16.0050
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur 3/CCD'
_diffrn_measurement_method       'Thin slice φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Enhance (Mo) X-ray Source'
_diffrn_radiation_type           Mo-K\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_sigmaI/netI    0.0218
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            11295
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.50
_diffrn_reflns_theta_min         4.78
_exptl_absorpt_coefficient_mu    6.352
_exptl_absorpt_correction_T_max  1.50
_exptl_absorpt_correction_T_min  0.22
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2.10 (Sheldrick, G.M., 2003)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.087
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             512
_exptl_crystal_size_max          1.0
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.373
_refine_diff_density_min         -0.563
_refine_diff_density_rms         0.082
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.335
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     37
_refine_ls_number_reflns         949
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.335
_refine_ls_R_factor_all          0.0233
_refine_ls_R_factor_gt           0.0225
_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/[σ²(Fo²)+(0.0000P)²+1.4927P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0548
_refine_ls_wR_factor_ref         0.0550
_reflns_number_gt                926
_reflns_number_total             949
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            om051043xsi20051206_085312.cif
_cod_data_source_block           antong4
_cod_original_sg_symbol_H-M      'Pbca '
_cod_database_code               4074951
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, 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
Zn Zn 0.03165(5) 0.17652(5) 0.689628(12) 0.01920(11) Uani 1 1 d .
Cl Cl 0.41482(9) 0.09072(9) 0.71111(2) 0.01231(13) Uani 1 1 d .
C1 C -0.0561(4) 0.1062(5) 0.60645(11) 0.0197(5) Uani 1 1 d .
H1A H -0.0243 -0.0506 0.5980 0.024 Uiso 1 1 calc R
H1B H -0.2067 0.1250 0.6035 0.024 Uiso 1 1 calc R
C2 C 0.0496(5) 0.2537(5) 0.55777(12) 0.0275(7) Uani 1 1 d .
H2A H 0.0004 0.2107 0.5179 0.041 Uiso 1 1 calc R
H2B H 0.1988 0.2338 0.5598 0.041 Uiso 1 1 calc R
H2C H 0.0158 0.4091 0.5651 0.041 Uiso 1 1 calc R
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
Zn 0.0236(2) 0.02170(19) 0.01233(16) -0.00209(11) -0.00252(11) -0.00124(12)
Cl 0.0132(3) 0.0102(3) 0.0136(3) -0.00090(19) -0.0022(2) 0.0004(2)
C1 0.0217(14) 0.0224(13) 0.0152(11) -0.0018(10) -0.0043(10) -0.0032(11)
C2 0.0357(19) 0.0282(16) 0.0185(13) 0.0038(12) 0.0023(11) 0.0018(13)
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'
Cl Cl 0.1484 0.1585 '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 Zn Cl 136.39(8) . 6_557
C1 Zn Cl 114.90(8) . 8_665
Cl Zn Cl 94.722(18) 6_557 8_665
C1 Zn Cl 113.96(8) . .
Cl Zn Cl 95.250(17) 6_557 .
Cl Zn Cl 91.748(18) 8_665 .
Zn Cl Zn 109.85(2) 6_657 8_655
Zn Cl Zn 115.62(2) 6_657 .
Zn Cl Zn 106.91(2) 8_655 .
C2 C1 Zn 113.48(18) . .
C2 C1 H1A 108.9 . .
Zn C1 H1A 108.9 . .
C2 C1 H1B 108.9 . .
Zn C1 H1B 108.9 . .
H1A C1 H1B 107.7 . .
C1 C2 H2A 109.5 . .
C1 C2 H2B 109.5 . .
H2A C2 H2B 109.5 . .
C1 C2 H2C 109.5 . .
H2A C2 H2C 109.5 . .
H2B C2 H2C 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn C1 1.946(2) .
Zn Cl 2.3486(6) 6_557
Zn Cl 2.5248(6) 8_665
Zn Cl 2.5408(7) .
Cl Zn 2.3486(6) 6_657
Cl Zn 2.5248(6) 8_655
C1 C2 1.533(4) .
C1 H1A 0.9700 .
C1 H1B 0.9700 .
C2 H2A 0.9600 .
C2 H2B 0.9600 .
C2 H2C 0.9600 .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
C1 Zn Cl Zn 179.20(9) . 6_657
Cl Zn Cl Zn -34.02(4) 6_557 6_657
Cl Zn Cl Zn 60.88(3) 8_665 6_657
C1 Zn Cl Zn -58.16(9) . 8_655
Cl Zn Cl Zn 88.61(2) 6_557 8_655
Cl Zn Cl Zn -176.482(9) 8_665 8_655
Cl Zn C1 C2 166.41(15) 6_557 .
Cl Zn C1 C2 38.2(2) 8_665 .
Cl Zn C1 C2 -65.9(2) . .
