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_7123759
_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      orthorhombic
_space_group_IT_number           62
_space_group_name_Hall           '-P 2ac 2n'
_space_group_name_H-M_alt        'P n m a'
_symmetry_space_group_name_Hall  '-P 2ac 2n'
_symmetry_space_group_name_H-M   'P n m a'
_atom_sites_solution_hydrogens   difmap
_audit_creation_date             2019-03-18
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.2052(6)
_cell_length_b                   8.7156(4)
_cell_length_c                   15.4497(7)
_cell_measurement_reflns_used    2745
_cell_measurement_temperature    373(2)
_cell_measurement_theta_max      67.2540
_cell_measurement_theta_min      2.8100
_cell_volume                     1643.47(13)
_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      373(2)
_diffrn_measured_fraction_theta_full 0.971
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device_type  'multiwire proportional'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0700
_diffrn_reflns_av_unetI/netI     0.0498
_diffrn_reflns_Laue_measured_fraction_full 0.971
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            5658
_diffrn_reflns_point_group_measured_fraction_full 0.971
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         77.222
_diffrn_reflns_theta_min         4.617
_exptl_absorpt_coefficient_mu    7.973
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_description       block
_exptl_crystal_F_000             736
_refine_diff_density_max         0.417
_refine_diff_density_min         -0.375
_refine_diff_density_rms         0.102
_refine_ls_extinction_coef       0.0034(15)
_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   1.262
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     119
_refine_ls_number_reflns         1733
_refine_ls_number_restraints     68
_refine_ls_restrained_S_all      1.298
_refine_ls_R_factor_all          0.1167
_refine_ls_R_factor_gt           0.1016
_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^)+(0.2000P)^2^]
 where P=(Fo^2^+2Fc^2^)/3
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3280
_refine_ls_wR_factor_ref         0.3609
_reflns_Friedel_coverage         0.000
_reflns_number_gt                942
_reflns_number_total             1733
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9cc03862k3.cif
_cod_data_source_block           1_373K
_cod_database_code               7123759
_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. Restrained distances
 C1-C2 = C1-C3 = C2-C3
 2.45 with sigma of 0.02
 O1-C1 = O1-C2 = O1-C3
 2.35 with sigma of 0.02
 C4-C5 = C5-C6 = C6-C4
 2.45 with sigma of 0.02
 O2-C4 = O2-C5 = O2-C6
 2.35 with sigma of 0.02
 N1-C1 = N1-C2 = N1-C3 = N2-C4 = N2-C5 = N2-C6
 1.47 with sigma of 0.01
 O1-N1 = O2-N2
 1.42 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
O1 \\sim N1 \\sim C1 \\sim C2 \\sim C3 \\sim O2 \\sim N2 \\sim C4 \\sim C5
\\sim C6: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
4. Others
 Fixed Sof: O1(0.5) H1(0.5) N1(0.5) C1(0.5) H1A(0.5) H1B(0.5) H1C(0.5) C2(0.5)
 H2A(0.5) H2B(0.5) H2C(0.5) C3(0.5) H3A(0.5) H3B(0.5) H3C(0.5) O2(0.5) H2(0.5)
 N2(0.5) C4(0.5) H4A(0.5) H4B(0.5) H4C(0.5) C5(0.5) H5A(0.5) H5B(0.5) H5C(0.5)
 C6(0.5) H6A(0.5) H6B(0.5) H6C(0.5)
5.a Riding coordinates:
 O1(H1), C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), O2(H2), C4(H4A,H4B,
 H4C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C)
;
_shelx_res_checksum              38531
_olex2_submission_special_instructions 'No special instructions were received'