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#$Date: 2017-04-22 04:07:46 +0300 (Sat, 22 Apr 2017) $
#$Revision: 195678 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/00/7120000.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_7120000
loop_
_publ_author_name
'Patil, Yogesh P.'
'Kore, Rajkumar'
'Kelley, Steven Paul'
'Griffin, Scott T.'
'Rogers, Robin D.'
_publ_section_title
;
 Crystal Structure of Zn(ZnCl4)2(Cho)2: The Transformation of Ions to
 Neutral Species in a Deep Eutectic System
;
_journal_name_full               'Chem. Commun.'
_journal_paper_doi               10.1039/C7CC01754E
_journal_year                    2017
_chemical_formula_sum            'C10 H32 Cl8 N2 O4 Zn3'
_chemical_formula_weight         724.08
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-03-03 deposited with the CCDC.
2017-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 104.365(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   7.617(3)
_cell_length_b                   13.788(5)
_cell_length_c                   13.087(5)
_cell_measurement_reflns_used    1018
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      23.30
_cell_measurement_theta_min      3.13
_cell_volume                     1331.5(9)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'Bruker SHELXTL'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0408
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            5648
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        23.306
_diffrn_reflns_theta_max         23.306
_diffrn_reflns_theta_min         2.760
_exptl_absorpt_coefficient_mu    3.501
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.2455
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SHELX SADABS'
_exptl_crystal_colour            Pink
_exptl_crystal_density_diffrn    1.806
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Fragment
_exptl_crystal_F_000             728
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.683
_refine_diff_density_min         -0.869
_refine_diff_density_rms         0.108
_refine_ls_extinction_coef       0.0136(12)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     137
_refine_ls_number_reflns         1923
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0322
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0511P)²+0.9732P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0874
_refine_ls_wR_factor_ref         0.0886
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1833
_reflns_number_total             1923
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7cc01754e2.cif
_cod_data_source_block           s1
_cod_original_cell_volume        1331.6(9)
_cod_database_code               7120000
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
; 
The symmetry employed for this shelxl refinement is uniquely defined 
by the following loop, which should always be used as a source of 
symmetry information in preference to the above space-group names. 
They are only intended as comments. 
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Zn1 Zn 0.0000 0.0000 0.0000 0.0167(2) Uani 1 2 d S . P
Zn2 Zn -0.22901(5) 0.05411(3) 0.25441(3) 0.0171(2) Uani 1 1 d . . .
O1 O 0.2027(3) 0.10213(17) 0.07076(19) 0.0235(6) Uani 1 1 d . . .
H1D H 0.261(7) 0.083(4) 0.106(4) 0.035 Uiso 1 1 d . U .
O2 O 0.0835(4) -0.08698(19) 0.12496(19) 0.0254(6) Uani 1 1 d . . .
H2W1 H 0.127(6) -0.135(4) 0.126(3) 0.038 Uiso 1 1 d . U .
HW2W H 0.061(6) -0.081(3) 0.173(4) 0.038 Uiso 1 1 d . U .
N1 N 0.4003(4) 0.29584(19) 0.01464(19) 0.0191(6) Uani 1 1 d . . .
C1 C 0.3835(5) 0.2193(3) -0.0688(3) 0.0276(8) Uani 1 1 d . . .
H1A H 0.2564 0.1996 -0.0934 0.041 Uiso 1 1 calc R U .
H1B H 0.4573 0.1630 -0.0392 0.041 Uiso 1 1 calc R U .
H1C H 0.4258 0.2453 -0.1281 0.041 Uiso 1 1 calc R U .
C2 C 0.2772(5) 0.3790(3) -0.0283(3) 0.0285(8) Uani 1 1 d . . .
H2A H 0.3046 0.4028 -0.0932 0.043 Uiso 1 1 calc R U .
H2B H 0.2958 0.4314 0.0239 0.043 Uiso 1 1 calc R U .
H2C H 0.1509 0.3573 -0.0437 0.043 Uiso 1 1 calc R U .
C3 C 0.1844(5) 0.2009(2) 0.1000(3) 0.0215(7) Uani 1 1 d . . .
H3A H 0.1452 0.2025 0.1667 0.026 Uiso 1 1 calc R U .
H3B H 0.0891 0.2326 0.0448 0.026 Uiso 1 1 calc R U .
C4 C 0.3580(4) 0.2572(2) 0.1144(2) 0.0202(7) Uani 1 1 d . . .
H4A H 0.4593 0.2149 0.1508 0.024 Uiso 1 1 calc R U .
H4B H 0.3536 0.3128 0.1616 0.024 Uiso 1 1 calc R U .
C5 C 0.5925(4) 0.3320(3) 0.0441(3) 0.0263(8) Uani 1 1 d . . .
H5A H 0.6202 0.3640 -0.0170 0.039 Uiso 1 1 calc R U .
H5B H 0.6751 0.2771 0.0660 0.039 Uiso 1 1 calc R U .
H5C H 0.6074 0.3783 0.1023 0.039 Uiso 1 1 calc R U .
Cl1 Cl -0.51220(12) 0.00738(7) 0.25702(8) 0.0322(3) Uani 1 1 d . . .
Cl2 Cl -0.18589(15) 0.20156(6) 0.32864(8) 0.0414(3) Uani 1 1 d . . .
Cl3 Cl -0.22525(12) 0.07615(6) 0.08020(6) 0.0260(3) Uani 1 1 d . . .
Cl4 Cl -0.02426(12) -0.05670(6) 0.33339(6) 0.0253(3) Uani 1 1 d . . .
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 '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'
Cl Cl 0.1484 0.1585 '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
O2 Zn1 O2 180.0 3 .
O2 Zn1 O1 90.47(10) 3 .
O2 Zn1 O1 89.53(10) . .
O2 Zn1 O1 89.53(10) 3 3
O2 Zn1 O1 90.47(10) . 3
O1 Zn1 O1 180.0 . 3
O2 Zn1 Cl3 88.80(8) 3 .
O2 Zn1 Cl3 91.20(8) . .
O1 Zn1 Cl3 92.27(8) . .
O1 Zn1 Cl3 87.73(8) 3 .
O2 Zn1 Cl3 91.20(8) 3 3
O2 Zn1 Cl3 88.80(8) . 3
O1 Zn1 Cl3 87.73(8) . 3
O1 Zn1 Cl3 92.27(8) 3 3
Cl3 Zn1 Cl3 180.0 . 3
Cl2 Zn2 Cl4 114.04(4) . .
Cl2 Zn2 Cl1 106.84(4) . .
Cl4 Zn2 Cl1 110.85(4) . .
Cl2 Zn2 Cl3 105.80(4) . .
Cl4 Zn2 Cl3 111.55(3) . .
Cl1 Zn2 Cl3 107.36(4) . .
C3 O1 Zn1 129.7(2) . .
C2 N1 C1 109.4(3) . .
C2 N1 C5 108.7(3) . .
C1 N1 C5 108.7(2) . .
C2 N1 C4 110.2(2) . .
C1 N1 C4 112.4(2) . .
C5 N1 C4 107.3(2) . .
O1 C3 C4 112.6(3) . .
C3 C4 N1 116.2(3) . .
Zn2 Cl3 Zn1 123.15(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 O2 2.000(2) 3
Zn1 O2 2.000(2) .
Zn1 O1 2.125(2) .
Zn1 O1 2.125(2) 3
Zn1 Cl3 2.4579(10) .
Zn1 Cl3 2.4580(10) 3
Zn2 Cl2 2.2420(12) .
Zn2 Cl4 2.2439(11) .
Zn2 Cl1 2.2597(12) .
Zn2 Cl3 2.3074(12) .
O1 C3 1.431(4) .
N1 C2 1.500(4) .
N1 C1 1.501(4) .
N1 C5 1.503(4) .
N1 C4 1.517(4) .
C3 C4 1.504(5) .
