Synergistic Effect of Various Intermolecular Interactions on Self-assembly and Optoelectronic Behaviour in Co-crystals/Salts of Tetrabromoterephthalic Acid: A Report on Their Structure, Theoretical Study and Hirshfeld Surface Analysis
Singha, Soumen; Goswami, Somen; Dey, Sanjoy Kumar; Jana, Rajkumar; Ray, Partha Pratim; Saha, Indrajit; Rizzoli, Corrado; Bag, Partha Pratim; Kumar, Sanjay; SAHA, RAJAT; CrystEngComm  (2020) –; doi:10.1039/D0CE01102A

data_7241325
_publ_section_title
;
 Synergistic Effect of Various Intermolecular Interactions on
 Self-assembly and Optoelectronic Behaviour in Co-crystals/Salts of
 Tetrabromoterephthalic Acid: A Report on Their Structure, Theoretical
 Study and Hirshfeld Surface Analysis
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/D0CE01102A
_journal_year                    2020
_chemical_formula_moiety         'C8 H2 Br4 O4, C8 Br4 O4, 2(C5 H7 N2), 2(H2 O)'
_chemical_formula_sum            'C26 H20 Br8 N4 O10'
_chemical_formula_weight         1187.74
_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_creation_method           SHELXL-2014/7
_audit_update_record
;
2020-07-29 deposited with the CCDC.	2020-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                65.089(7)
_cell_angle_beta                 86.050(8)
_cell_angle_gamma                75.658(8)
_cell_formula_units_Z            1
_cell_length_a                   8.914(2)
_cell_length_b                   10.446(3)
_cell_length_c                   10.466(3)
_cell_measurement_reflns_used    4877
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.14
_cell_measurement_theta_min      2.35
_cell_volume                     855.6(4)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_molecular_graphics    'ORTEP 3 for windows (Farrugia, 2012)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015b)'
_computing_structure_solution    'SHELXT (Sheldrick, 2015a)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0397
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            9617
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.496
_diffrn_reflns_theta_min         2.354
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    9.433
_exptl_absorpt_correction_T_max  0.389
_exptl_absorpt_correction_T_min  0.267
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2008)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    2.305
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             564
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.098
_refine_diff_density_min         -1.795
_refine_diff_density_rms         0.264
_refine_ls_extinction_coef       0.0071(15)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2015b)'
_refine_ls_goodness_of_fit_ref   1.090
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     221
_refine_ls_number_reflns         3147
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.089
_refine_ls_R_factor_all          0.0834
_refine_ls_R_factor_gt           0.0694
_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^)+(0.1052P)^2^+20.2067P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2164
_refine_ls_wR_factor_ref         0.2302
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2507
_reflns_number_total             3147
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01102a2.cif
_cod_data_source_block           II
_cod_database_code               7241325
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.314
_shelx_estimated_absorpt_t_max   0.452
_shelx_res_checksum              96353