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_7241327
_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         '4(C8 H Br4 O4), 4(C5 H7 N2), 5(H2 O)'
_chemical_formula_sum            'C52 H42 Br16 N8 O21'
_chemical_formula_weight         2393.49
_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_Hall           '-P 2ac 2ab'
_space_group_name_H-M_alt        'P b c a'
_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                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   9.4075(4)
_cell_length_b                   18.8184(5)
_cell_length_c                   21.0347(9)
_cell_measurement_reflns_used    3471
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      25.559
_cell_measurement_theta_min      2.607
_cell_volume                     3723.9(2)
_computing_cell_refinement       'BRUKER SMART'
_computing_data_collection       'BRUKER SMART'
_computing_data_reduction        'BRUKER SHELXTL'
_computing_molecular_graphics    'ORTEP 3 FOR WINDOWS'
_computing_publication_material  'PLATON99 (SPEK, 1999)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_structure_solution    'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.993
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker APEXII CCD area-detector'
_diffrn_measurement_method       '\f and \w'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.0759
_diffrn_reflns_av_unetI/netI     0.0254
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            54589
_diffrn_reflns_point_group_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.559
_diffrn_reflns_theta_min         2.607
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    8.672
_exptl_absorpt_correction_T_max  0.420
_exptl_absorpt_correction_T_min  0.298
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Sadabs
_exptl_crystal_colour            Colorless
_exptl_crystal_density_diffrn    2.135
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Whisker
_exptl_crystal_F_000             2276
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_exptl_transmission_factor_max   0.420
_exptl_transmission_factor_min   0.298
_refine_diff_density_max         0.978
_refine_diff_density_min         -0.422
_refine_diff_density_rms         0.132
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.073
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     229
_refine_ls_number_reflns         3471
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.073
_refine_ls_R_factor_all          0.0619
_refine_ls_R_factor_gt           0.0368
_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^)+(0.0354P)^2^+7.3693P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0769
_refine_ls_wR_factor_ref         0.0868
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2562
_reflns_number_total             3471
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            d0ce01102a2.cif
_cod_data_source_block           shelx_CCDC1
_cod_database_code               7241327
_shelx_shelxl_version_number     2014/7
_shelx_res_checksum              10463