Unusual two-step sequential reversible phase transitions with coexisting switchable nonlinear optical and dielectric behaviors in [(CH3)3NCH2Cl]2[ZnCl4]
Liao, Wei-Qiang; Gao, Ji-Xing; Hua, Xiu-Ni; Chen, Xiao-Gang; Lu, Yang; Journal of Materials Chemistry C 5 (2017) 11873–; doi:10.1039/C7TC04095D

data_7236949
_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
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_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       '\w 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
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_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
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_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.452
_diffrn_reflns_theta_min         2.066
_exptl_absorpt_coefficient_mu    2.142
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_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
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_refine_diff_density_max         1.063
_refine_diff_density_min         -1.009
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_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.020
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_refine_ls_number_reflns         2276
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_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/[\s^2^(Fo^2^)+(0.1757P)^2^+43.0526P] where P=(Fo^2^+2Fc^2^)/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 > 2\s(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_estimated_absorpt_t_min   0.497
_shelx_estimated_absorpt_t_max   0.674
_shelx_res_checksum              66716
_shelx_hkl_checksum              81219