New Noncentrosymmetric Material - [N(CH3)4]ZnCl3: Polar Chains of Aligned ZnCl4 Tetrahedra
Myung-Ho Choi; Sang-Hwan Kim; Hong-Young Chang; P. Shiv Halasyamani; Kang Min Ok; Inorganic Chemistry 48 (2009) 8376–8382; doi:10.1021/ic901064q

data_4303080
_publ_contact_author_address
;
Department of Chemistry
Chung-Ang University
221 Heukseok-dong
Dongjak-gu
Seoul, 156-756
Korea
;
_publ_contact_author_email       kmok@cau.ac.kr
_publ_contact_author_fax         82(2)8205197
_publ_contact_author_name        'Ok, Kang Min'
_publ_contact_author_phone       82(2)8254736
_publ_section_title
;
New Noncentrosymmetric Material - [N(CH3)4]ZnCl3: Polar Chains of Aligned
ZnCl4 Tetrahedra
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8376
_journal_page_last               8382
_journal_paper_doi               10.1021/ic901064q
_journal_volume                  48
_journal_year                    2009
_chemical_absolute_configuration unk
_chemical_formula_sum            'C4 H12 Cl3 N Zn'
_chemical_formula_weight         245.87
_chemical_name_systematic
;
Tetramethylammonium Zinc Chloride
;
_space_group_IT_number           26
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2c -2'
_symmetry_space_group_name_H-M   'P m c 21'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.2350(14)
_cell_length_b                   8.8210(18)
_cell_length_c                   15.303(3)
_cell_measurement_temperature    173.0(2)
_cell_volume                     976.6(3)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173.0(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measurement_device_type  'Bruker SMART APEX'
_diffrn_measurement_method       CCD
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0237
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            6515
_diffrn_reflns_theta_full        28.02
_diffrn_reflns_theta_max         28.02
_diffrn_reflns_theta_min         2.31
_exptl_absorpt_coefficient_mu    3.263
_exptl_absorpt_correction_T_max  0.83
_exptl_absorpt_correction_T_min  0.71
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details
; 
 SADABS(Blessing, 1995) 
;
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    1.672
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Rod
_exptl_crystal_F_000             496
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.879
_refine_diff_density_min         -0.725
_refine_diff_density_rms         0.161
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.02(2)
_refine_ls_extinction_coef       0.0085(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.283
_refine_ls_matrix_type           full
_refine_ls_number_parameters     101
_refine_ls_number_reflns         2434
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.283
_refine_ls_R_factor_all          0.0381
_refine_ls_R_factor_gt           0.0277
_refine_ls_shift/su_max          0
_refine_ls_shift/su_mean         0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0000P)^2^+2.8433P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0523
_refine_ls_wR_factor_ref         0.0898
_reflns_number_gt                2217
_reflns_number_total             2434
_reflns_threshold_expression     >2\(I)
_cod_data_source_file            ic901064q_si_002.cif
_cod_data_source_block           '[N(CH3)4]ZnCl3'
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'EMPIRICAL' changed to
'empirical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_database_code               4303080