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_7241326
_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         'C8H2Br4O4, C8Br4O4, 2(C6H7N2O), 2(H2O)'
_chemical_formula_sum            'C28 H20 Br8 N4 O12'
_chemical_formula_weight         1243.76
_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   geom
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2018-05-06 deposited with the CCDC.	2020-09-29 downloaded from the CCDC.
;
_cell_angle_alpha                108.671(2)
_cell_angle_beta                 108.502(2)
_cell_angle_gamma                93.051(2)
_cell_formula_units_Z            1
_cell_length_a                   9.0292(10)
_cell_length_b                   9.4163(11)
_cell_length_c                   12.2764(14)
_cell_measurement_reflns_used    10382
_cell_measurement_temperature    294(2)
_cell_measurement_theta_max      25.495
_cell_measurement_theta_min      1.872
_cell_volume                     923.69(18)
_computing_cell_refinement       'SAINT (Bruker, 2008)'
_computing_data_collection       'APEX2 (Bruker, 2008)'
_computing_data_reduction        'SAINT (Bruker, 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXT (Sheldrick, 2008)'
_diffrn_ambient_temperature      294(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  '\w scan'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0425
_diffrn_reflns_av_unetI/netI     0.0474
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10382
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.495
_diffrn_reflns_theta_min         1.872
_diffrn_source                   'Bruker APEX-II CCD'
_exptl_absorpt_coefficient_mu    8.748
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2008)'
_exptl_crystal_colour            Colourless
_exptl_crystal_density_diffrn    2.236
_exptl_crystal_description       Needle
_exptl_crystal_F_000             592
_exptl_crystal_size_max          0.280
_exptl_crystal_size_mid          0.260
_exptl_crystal_size_min          0.180
_exptl_transmission_factor_max   0.736
_exptl_transmission_factor_min   0.209
_refine_diff_density_max         0.886
_refine_diff_density_min         -0.749
_refine_diff_density_rms         0.095
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     249
_refine_ls_number_reflns         3443
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0348
_refine_ls_R_factor_gt           0.0305
_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^)+(0.0241P)^2^+0.7208P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0762
_refine_ls_wR_factor_ref         0.0785
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3062
_reflns_number_total             3443
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01102a2.cif
_cod_data_source_block           shelx
_cod_database_code               7241326
_shelx_shelxl_version_number     2014/7
_shelx_estimated_absorpt_t_min   0.193
_shelx_estimated_absorpt_t_max   0.302
_shelx_res_checksum              50663