Validation of the supramolecular synthon preference through DFT and physicochemical property investigations of pyridyl salts of organo-sulfonates
Ganie, Arshid A.; Ismail, Thufail M.; Sajith, P. K.; Dar, Aijaz A.; New Journal of Chemistry 45 (2021) 4780–4790; doi:10.1039/D0NJ05485B

data_7060373
_publ_section_title
;
 Validation of the supramolecular synthon preference through DFT and
 physicochemical property investigations of pyridyl salts of
 organo-sulfonates
;
_journal_issue                   10
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              4780
_journal_page_last               4790
_journal_paper_doi               10.1039/D0NJ05485B
_journal_volume                  45
_journal_year                    2021
_chemical_formula_moiety         'C43 H60 N4 O20 S2'
_chemical_formula_sum            'C43 H60 N4 O20 S2'
_chemical_formula_weight         1017.07
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
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_symmetry_space_group_name_H-M   'C 1 2/c 1'
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_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2020-09-18 deposited with the CCDC.	2021-02-01 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 91.946(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
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_cell_length_b                   14.3770(12)
_cell_length_c                   23.532(2)
_cell_measurement_reflns_used    4127
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      25.0000
_cell_measurement_theta_min      1.8070
_cell_volume                     4701.4(7)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      150(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1048
_diffrn_reflns_av_sigmaI/netI    0.0563
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
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_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
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_exptl_absorpt_coefficient_mu    0.198
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_exptl_absorpt_correction_T_min  0.9755
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.437
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2152
_exptl_crystal_size_max          0.13
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.386
_refine_diff_density_rms         0.049
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     318
_refine_ls_number_reflns         4127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0535
_refine_ls_R_factor_gt           0.0409
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0405P)^2^+5.5981P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0998
_refine_ls_wR_factor_ref         0.1080
_reflns_number_gt                3372
_reflns_number_total             4127
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d0nj05485b2.cif
_cod_data_source_block           aag456_mo
_cod_depositor_comments
'Adding full bibliography for 7060371--7060373.cif.'
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               7060373