A multiaxial molecular ferroelectric with record high <i>T</i><sub>C</sub> designed by intermolecular interaction modulation.
Li, Jun-Yi; Xu, Qiu-Ling; Ye, Si-Yu; Tong, Liang; Chen, Xiang; Chen, Li-Zhuang; Chemical communications (Cambridge, England) 57 (2021) 943–946; doi:10.1039/d0cc07377f

data_7127643
_publ_section_title
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 A multiaxial molecular ferroelectric with record high
 <i>T</i><sub>C</sub> designed by intermolecular interaction modulation.
;
_journal_issue                   7
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              943
_journal_page_last               946
_journal_paper_doi               10.1039/d0cc07377f
_journal_volume                  57
_journal_year                    2021
_chemical_formula_sum            'C13 H17 Cu N O5 S'
_chemical_formula_weight         362.87
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_block_doi                 10.5517/ccdc.csd.cc1qccfw
_audit_creation_method           SHELXL-2013
_audit_update_record
;
2017-12-07 deposited with the CCDC.	2020-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                98.809(10)
_cell_angle_beta                 90.521(8)
_cell_angle_gamma                95.037(9)
_cell_formula_units_Z            2
_cell_length_a                   4.9010(5)
_cell_length_b                   9.8031(13)
_cell_length_c                   15.0217(15)
_cell_measurement_reflns_used    3125
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      70.02
_cell_measurement_theta_min      3.05
_cell_volume                     710.26(14)
_computing_structure_refinement  'SHELXL-2013 (Sheldrick, 2013)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.790
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'SuperNova (Cu) X-ray Source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0314
_diffrn_reflns_av_unetI/netI     0.0439
_diffrn_reflns_Laue_measured_fraction_full 0.790
_diffrn_reflns_Laue_measured_fraction_max 0.964
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3058
_diffrn_reflns_point_group_measured_fraction_full 0.790
_diffrn_reflns_point_group_measured_fraction_max 0.964
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         59.995
_diffrn_reflns_theta_min         2.978
_exptl_absorpt_coefficient_mu    3.749
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.6806
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
CrysAlisPro 1.171.38.41r (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.697
_exptl_crystal_description       prism
_exptl_crystal_F_000             374
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.11
_refine_diff_density_max         0.689
_refine_diff_density_min         -0.574
_refine_diff_density_rms         0.120
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.242
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     200
_refine_ls_number_reflns         2028
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.242
_refine_ls_R_factor_all          0.0702
_refine_ls_R_factor_gt           0.0626
_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^)+(0.0241P)^2^+6.6068P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1574
_refine_ls_wR_factor_ref         0.1600
_reflns_Friedel_coverage         0.000
_reflns_number_gt                1758
_reflns_number_total             2028
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0cc07377f2.cif
_cod_data_source_block           5RS
_cod_depositor_comments
;
Adding full bibliography for 7127643--7127646.cif.

2025-03-31
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_formula_sum            'C26 H34 Cu2 N2 O10 S2'
_cod_original_formula_weight         725.75
_cod_original_formula_units_Z            1
_cod_database_code               7127643
_oxdiff_exptl_absorpt_empirical_full_min 0.423
_oxdiff_exptl_absorpt_empirical_full_max 1.861
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_shelxl_version_number           2013-4
_shelx_res_checksum              24909
_shelx_hkl_checksum              75578