A New Ferroelastic Hybrid Material with a Large Spontaneous Strain: (Me3NOH)2[ZnCl4]
Yuan, Wei; Zeng, Ying; Tan, Ya-Yin; Zhou, Jianhua; Xu, Wei-Jian; Zhang, Wei-Xiong; Chen, Xiao-Ming; Chemical Communications  (2019) –; doi:10.1039/C9CC03862K

data_7123758
_publ_section_title
;
 A New Ferroelastic Hybrid Material with a Large Spontaneous Strain:
 (Me3NOH)2[ZnCl4]
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/C9CC03862K
_journal_year                    2019
_chemical_formula_moiety         'Cl4 Zn, 2(C3 H10 N O)'
_chemical_formula_sum            'C6 H20 Cl4 N2 O2 Zn'
_chemical_formula_weight         359.41
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2xn'
_space_group_name_H-M_alt        'P 21/n 1 1'
_symmetry_space_group_name_Hall  '-P 2xn'
_symmetry_space_group_name_H-M   'P 21/n 1 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2019-05-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-05-10 deposited with the CCDC.    2019-07-02 downloaded from the CCDC.
;
_cell_angle_alpha                100.244(2)
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2339(2)
_cell_length_b                   8.56200(10)
_cell_length_c                   15.2029(3)
_cell_measurement_reflns_used    6513
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      76.7580
_cell_measurement_theta_min      3.6330
_cell_volume                     1567.07(5)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.985
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0342
_diffrn_reflns_av_unetI/netI     0.0272
_diffrn_reflns_Laue_measured_fraction_full 0.985
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            8183
_diffrn_reflns_point_group_measured_fraction_full 0.985
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         77.392
_diffrn_reflns_theta_min         4.669
_exptl_absorpt_coefficient_mu    8.361
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.523
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_refine_diff_density_max         0.459
_refine_diff_density_min         -0.501
_refine_diff_density_rms         0.080
_refine_ls_extinction_coef       0.0027(3)
_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   1.080
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     145
_refine_ls_number_reflns         3148
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.080
_refine_ls_R_factor_all          0.0414
_refine_ls_R_factor_gt           0.0393
_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/[\s^2^(Fo^2^)+(0.0748P)^2^+0.4335P]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1125
_refine_ls_wR_factor_ref         0.1162
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2872
_reflns_number_total             3148
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc03862k3.cif
_cod_data_source_block           1_293K
_cod_database_code               7123758
_shelxl_version_number           2013-2
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2.a Idealised Me refined as rotating group:
 C6(H6A,H6B,H6C), C1(H1A,H1B,H1C), C3(H3A,H3B,H3C), C2(H2A,H2B,H2C), C5(H5A,
 H5B,H5C), C4(H4A,H4B,H4C)
2.b Idealised tetrahedral OH refined as rotating group:
 O1(H1), O2(H2)
;
_shelx_res_checksum              92848
_olex2_submission_special_instructions 'No special instructions were received'