#------------------------------------------------------------------------------
#$Date: 2019-11-24 04:15:11 +0200 (Sun, 24 Nov 2019) $
#$Revision: 236660 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/69/7236949.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_7236949
loop_
_publ_author_name
'Liao, Wei-Qiang'
'Gao, Ji-Xing'
'Hua, Xiu-Ni'
'Chen, Xiao-Gang'
'Lu, Yang'
_publ_section_title
;
 Unusual two-step sequential reversible phase transitions with coexisting
 switchable nonlinear optical and dielectric behaviors in
 [(CH3)3NCH2Cl]2[ZnCl4]
;
_journal_issue                   45
_journal_name_full               'Journal of Materials Chemistry C'
_journal_page_first              11873
_journal_paper_doi               10.1039/C7TC04095D
_journal_volume                  5
_journal_year                    2017
_chemical_formula_moiety         'Cl4 Zn, 2(C4 H11 Cl N)'
_chemical_formula_sum            'C8 H22 Cl6 N2 Zn'
_chemical_formula_weight         424.37
_space_group_crystal_system      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2n 2a'
_space_group_name_H-M_alt        'P m c n'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2017-10-22 deposited with the CCDC.
2017-11-01 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.160(11)
_cell_length_b                   16.94(2)
_cell_length_c                   12.125(14)
_cell_measurement_reflns_used    4784
_cell_measurement_temperature    348(2)
_cell_measurement_theta_max      27.5010
_cell_measurement_theta_min      1.6795
_cell_volume                     1881(4)
_computing_cell_refinement       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_collection       'CrystalClear (Rigaku Inc., 2008)'
_computing_data_reduction        'CrystalClear (Rigaku Inc., 2008)'
_computing_molecular_graphics    'DIAMOND (Brandenburg & Putz, 2005)'
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      348(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku, SCXmini'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0620
_diffrn_reflns_av_unetI/netI     0.0399
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            13338
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.452
_diffrn_reflns_theta_min         2.066
_exptl_absorpt_coefficient_mu    2.142
_exptl_absorpt_correction_T_max  0.652
_exptl_absorpt_correction_T_min  0.492
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'CrystalClear (Rigaku Inc., 2008)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.499
_exptl_crystal_description       block
_exptl_crystal_F_000             864
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.063
_refine_diff_density_min         -1.009
_refine_diff_density_rms         0.171
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         2276
_refine_ls_number_restraints     133
_refine_ls_restrained_S_all      1.004
_refine_ls_R_factor_all          0.2877
_refine_ls_R_factor_gt           0.2805
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1757P)²+43.0526P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.5163
_refine_ls_wR_factor_ref         0.5218
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2147
_reflns_number_total             2282
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c7tc04095d2.cif
_cod_data_source_block           1-348K
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-scan' was
changed to 'multi-scan' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/RSC/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_database_code               7236949
_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.
;
_shelx_estimated_absorpt_t_min   0.497
_shelx_estimated_absorpt_t_max   0.674
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z'
'-x+1/2, -y+1/2, z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z'
'x-1/2, 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 0.7500 0.89274(19) 0.7224(2) 0.0897(12) Uani 1 2 d DS TU P
Cl1 Cl 0.7500 0.8850(17) 0.5349(9) 0.128(3) Uani 0.5 2 d DS TU P
Cl1' Cl 0.7500 0.875(2) 0.5384(7) 0.127(3) Uani 0.5 2 d DS TU P
Cl2 Cl 0.5883(17) 0.8057(7) 0.7904(12) 0.140(3) Uani 0.5 1 d D U P
Cl2' Cl 0.5331(13) 0.8560(9) 0.7938(11) 0.141(3) Uani 0.5 1 d D U P
Cl3 Cl 0.6962(13) 1.0162(6) 0.7752(11) 0.136(5) Uani 0.5 1 d D U P
Cl5 Cl 0.665(3) 0.4511(14) 0.618(2) 0.238(10) Uani 0.5 1 d D U P
Cl6 Cl 0.2500 0.7052(11) 0.6003(17) 0.245(8) Uani 1 2 d DS TU P
C1 C 0.7500 0.5311(16) 0.563(3) 0.156(9) Uani 1 2 d DS TU P
H1A H 0.7059 0.5414 0.4922 0.187 Uiso 0.5 1 d R U P
H1B H 0.8496 0.5162 0.5492 0.187 Uiso 0.5 1 d R U P
C2 C 0.622(3) 0.648(2) 0.591(2) 0.187(11) Uani 1 1 d D U .
H2A H 0.6227 0.6583 0.5127 0.281 Uiso 1 1 d R U .
H2B H 0.5358 0.6197 0.6101 0.281 Uiso 1 1 d R U .
H2C H 0.6245 0.6976 0.6297 0.281 Uiso 1 1 d R U .
C3 C 0.7500 0.593(2) 0.7502(19) 0.16(2) Uani 1 2 d DS T P
H3A H 0.8345 0.5620 0.7693 0.247 Uiso 0.5 1 d R U P
H3B H 0.7500 0.6418 0.7894 0.247 Uiso 1 2 d R U P
H3C H 0.6634 0.5640 0.7698 0.247 Uiso 0.5 1 d R U P
C4 C 0.2500 0.8060(14) 0.618(3) 0.185(7) Uani 1 2 d DS TU P
H4A H 0.3349 0.8208 0.6593 0.222 Uiso 0.5 1 d R U P
H4B H 0.1651 0.8208 0.6593 0.222 Uiso 0.5 1 d R U P
C5 C 0.123(6) 0.819(2) 0.441(4) 0.185(5) Uani 0.5 1 d D U P
H5A H 0.1242 0.8465 0.3714 0.277 Uiso 0.5 1 d R U P
H5B H 0.1253 0.7632 0.4274 0.277 Uiso 0.5 1 d R U P
H5C H 0.0355 0.8323 0.4801 0.277 Uiso 0.5 1 d R U P
C5' C 0.135(8) 0.854(2) 0.448(6) 0.185(5) Uani 0.5 1 d D U P
H5'A H 0.1361 0.8811 0.3789 0.277 Uiso 0.5 1 d R U P
H5'B H 0.1372 0.7977 0.4349 0.277 Uiso 0.5 1 d R U P
H5'C H 0.0473 0.8668 0.4876 0.277 Uiso 0.5 1 d R U P
C6 C 0.2500 0.9316(14) 0.522(3) 0.187(6) Uani 1 2 d DS TU P
H6A H 0.2500 0.9598 0.4533 0.280 Uiso 1 2 d R U P
H6B H 0.1644 0.9453 0.5634 0.280 Uiso 0.5 1 d R U P
H6C H 0.3356 0.9453 0.5634 0.280 Uiso 0.5 1 d R U P
N1 N 0.7500 0.6034(17) 0.6285(19) 0.130(8) Uani 1 2 d DS TU P
N2 N 0.2500 0.8444(16) 0.507(3) 0.183(6) Uani 1 2 d DS TU P
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'
N N 0.0061 0.0033 '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
Cl3 Zn1 Cl3 25.4(6) . 7_755
Cl3 Zn1 Cl2 130.7(5) . 7_755
Cl3 Zn1 Cl2 111.3(4) 7_755 7_755
Cl3 Zn1 Cl2 111.3(4) . .
Cl3 Zn1 Cl2 130.7(5) 7_755 .
Cl2 Zn1 Cl2 82.5(9) 7_755 .
Cl3 Zn1 Cl1' 114.2(9) . .
Cl3 Zn1 Cl1' 114.2(10) 7_755 .
Cl2 Zn1 Cl1' 105.9(8) 7_755 .
Cl2 Zn1 Cl1' 105.9(8) . .
Cl3 Zn1 Cl2' 110.0(5) . 7_755
Cl3 Zn1 Cl2' 87.4(5) 7_755 7_755
Cl2 Zn1 Cl2' 25.4(4) 7_755 7_755
Cl2 Zn1 Cl2' 105.0(7) . 7_755
Cl1' Zn1 Cl2' 110.1(4) . 7_755
Cl3 Zn1 Cl2' 87.4(5) . .
Cl3 Zn1 Cl2' 110.0(5) 7_755 .
Cl2 Zn1 Cl2' 105.0(7) 7_755 .
Cl2 Zn1 Cl2' 25.4(4) . .
Cl1' Zn1 Cl2' 110.1(4) . .
Cl2' Zn1 Cl2' 123.5(9) 7_755 .
Cl3 Zn1 Cl1 109.8(7) . .
Cl3 Zn1 Cl1 109.8(7) 7_755 .
Cl2 Zn1 Cl1 109.2(6) 7_755 .
Cl2 Zn1 Cl1 109.2(6) . .
Cl1' Zn1 Cl1 4.5(15) . .
Cl2' Zn1 Cl1 111.6(5) 7_755 .
Cl2' Zn1 Cl1 111.6(5) . .
Cl2' Cl2 Zn1 77.7(8) . .
Cl2 Cl2' Zn1 76.8(8) . .
Cl3 Cl3 Zn1 77.3(3) 7_755 .
Cl5 Cl5 C1 62.7(9) 7_755 .
N1 C1 Cl5 117(3) . 7_755
N1 C1 Cl5 117(3) . .
Cl5 C1 Cl5 54.6(18) 7_755 .
N2 C4 Cl6 109(2) . .
C5' C5 N2 60(7) . .
C5 C5' N2 97(8) . .
N2 C6 C5' 42.2(18) . 7_655
C1 N1 C2 105.3(19) . .
C1 N1 C2 105.3(19) . 7_755
C2 N1 C2 106(4) . 7_755
C1 N1 C3 116(3) . .
C2 N1 C3 112.0(18) . .
C2 N1 C3 112.0(19) 7_755 .
C5' N2 C5' 110(9) . 7_655
C5' N2 C5 23.8(8) . .
C5' N2 C5 112(4) 7_655 .
C5' N2 C5 112(4) . 7_655
C5' N2 C5 23.8(8) 7_655 7_655
C5 N2 C5 104(6) . 7_655
C5' N2 C6 87.0(15) . .
C5' N2 C6 87.0(15) 7_655 .
C5 N2 C6 110.7(17) . .
C5 N2 C6 110.7(17) 7_655 .
C5' N2 C4 124(4) . .
C5' N2 C4 124(4) 7_655 .
C5 N2 C4 111.4(18) . .
C5 N2 C4 111.4(18) 7_655 .
C6 N2 C4 109.2(17) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Zn1 Cl3 2.241(10) .
Zn1 Cl3 2.241(10) 7_755
Zn1 Cl2 2.247(10) 7_755
Zn1 Cl2 2.247(10) .
Zn1 Cl1' 2.252(9) .
Zn1 Cl2' 2.255(8) 7_755
Zn1 Cl2' 2.255(8) .
Zn1 Cl1 2.277(12) .
Cl2 Cl2' 0.991(17) .
Cl3 Cl3 0.98(2) 7_755
Cl5 Cl5 1.56(5) 7_755
Cl5 C1 1.699(18) .
Cl6 C4 1.720(18) .
C1 N1 1.464(19) .
C1 Cl5 1.699(18) 7_755
C2 N1 1.467(17) .
C3 N1 1.487(18) .
C4 N2 1.488(19) .
C5 C5' 0.602(10) .
C5 N2 1.483(18) .
C5' N2 1.29(7) .
C6 N2 1.486(19) .
C6 C5' 1.91(5) 7_655
N1 C2 1.467(17) 7_755
N2 C5' 1.29(7) 7_655
N2 C5 1.483(18) 7_655
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
Cl5 Cl5 C1 N1 -105.3(19) 7_755 .
Cl5 C1 N1 C2 -155(2) 7_755 .
Cl5 C1 N1 C2 -93(3) . .
Cl5 C1 N1 C2 93(3) 7_755 7_755
Cl5 C1 N1 C2 155(2) . 7_755
Cl5 C1 N1 C3 -31.0(14) 7_755 .
Cl5 C1 N1 C3 31.0(14) . .
C5 C5' N2 C5' 99(14) . 7_655
C5 C5' N2 C5 73(15) . 7_655
C5 C5' N2 C6 -176(14) . .
C5 C5' N2 C4 -65(14) . .
C5' C5 N2 C5' -91(16) . 7_655
C5' C5 N2 C5 -114(14) . 7_655
C5' C5 N2 C6 5(15) . .
C5' C5 N2 C4 126(13) . .
C5' C6 N2 C5' -110(9) 7_655 .
C5' C6 N2 C5 -112(4) 7_655 .
C5' C6 N2 C5 2(6) 7_655 7_655
C5' C6 N2 C4 125(4) 7_655 .
Cl6 C4 N2 C5' 81(3) . .
Cl6 C4 N2 C5' -81(3) . 7_655
Cl6 C4 N2 C5 57(3) . .
Cl6 C4 N2 C5 -57(3) . 7_655
Cl6 C4 N2 C6 180.000(12) . .
