Effect of carbon-skeleton isomerism on the dielectric properties and proton conduction of organic cocrystal compounds assembled from 1,2,4,5-benzenetetracarboxylic acid and piperazine derivatives
Liang, Xiaoqiang; Chen, Yixiang; Wang, Li; Zhang, Feng; Fan, Zenglu; Cao, Tingting; Cao, Yaya; Zhu, Huifang; He, Xinyue; Deng, Bolin; You, Yazhi; Dong, Yu; Zhao, Yamei; New Journal of Chemistry 43 (2019) 11099–; doi:10.1039/C9NJ01412H

data_7058454
_publ_section_title
;
 Effect of carbon-skeleton isomerism on the dielectric properties and
 proton conduction of organic cocrystal compounds assembled from
 1,2,4,5-benzenetetracarboxylic acid and piperazine derivatives
;
_journal_issue                   28
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              11099
_journal_paper_doi               10.1039/C9NJ01412H
_journal_volume                  43
_journal_year                    2019
_chemical_formula_moiety         '2(C10 H5 O8), C5 H14 N2, H2 O'
_chemical_formula_sum            'C25 H26 N2 O17'
_chemical_formula_weight         626.48
_chemical_properties_physical    Deliquescent
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2018-04-09 deposited with the CCDC.    2019-06-05 downloaded from the CCDC.
;
_cell_angle_alpha                71.915(2)
_cell_angle_beta                 76.613(3)
_cell_angle_gamma                87.499(2)
_cell_formula_units_Z            2
_cell_length_a                   9.6090(18)
_cell_length_b                   9.757(2)
_cell_length_c                   15.7080(12)
_cell_measurement_reflns_used    4285
_cell_measurement_temperature    291(2)
_cell_measurement_theta_max      28.12
_cell_measurement_theta_min      2.21
_cell_volume                     1361.3(4)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'SHELXTL (Bruker, 2008)'
_computing_publication_material  'SHELXTL (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2016/6 (Sheldrick, 2016)'
_computing_structure_solution    'SHELXTL (Bruker, 2008)'
_diffrn_ambient_temperature      291(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0082
_diffrn_reflns_av_unetI/netI     0.0665
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10022
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.304
_diffrn_reflns_theta_min         1.401
_exptl_absorpt_coefficient_mu    0.132
_exptl_absorpt_correction_T_max  0.98
_exptl_absorpt_correction_T_min  0.97
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; Bruker, 2008'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.528
_exptl_crystal_description       rod
_exptl_crystal_F_000             652
_exptl_crystal_preparation       'Dielectric Response and Proton Conduction'
_exptl_crystal_size_max          0.240
_exptl_crystal_size_mid          0.220
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.398
_refine_diff_density_min         -0.292
_refine_diff_density_rms         0.048
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     398
_refine_ls_number_reflns         6630
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.015
_refine_ls_R_factor_all          0.0912
_refine_ls_R_factor_gt           0.0594
_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^)+(0.0150P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0817
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4207
_reflns_number_total             6630
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c9nj01412h2.cif
_cod_data_source_block           xxx
_cod_depositor_comments
'Adding full bibliography for 7058453--7058454.cif.'
_cod_database_code               7058454
_shelx_shelxl_version_number     2016/6
_shelx_estimated_absorpt_t_min   0.969
_shelx_estimated_absorpt_t_max   0.974
_shelx_res_checksum              20329