SELF-ASSEMBLED SUPRAMOLECULAR STRUCTURE OF 4- DIMETHYLAMINOPYRIDINIUM P-HYDROXY BENZOATE PENTAHYDRATE: SYNTHESIS, GROWTH, OPTICAL AND BIOLOGICAL PROPERTIES
P, Sathya; S, Pugazhendhi; R, Gopalakrishnan; RSC Adv.  (2016) –; doi:10.1039/C6RA00283H

data_7224982
_publ_section_title
;
 SELF-ASSEMBLED SUPRAMOLECULAR STRUCTURE OF 4- DIMETHYLAMINOPYRIDINIUM
 P-HYDROXY BENZOATE PENTAHYDRATE: SYNTHESIS, GROWTH, OPTICAL AND
 BIOLOGICAL PROPERTIES
;
_journal_name_full               'RSC Adv.'
_journal_paper_doi               10.1039/C6RA00283H
_journal_year                    2016
_chemical_compound_source
'4- DIMETHYLAMINOPYRIDINE  and  P-HYDROXY BENZOIC ACID'
_chemical_formula_sum            'C14 H19.33333 N2 O4.66667'
_chemical_formula_weight         290.32
_chemical_melting_point          465.23
_chemical_name_systematic
'4- DIMETHYLAMINOPYRIDINIUM P-HYDROXY BENZOATE PENTAHYDRATE '
_chemical_properties_physical    Air-sensitive
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2016-04-14 deposited with the CCDC.
2016-04-18 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 93.644(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            12
_cell_length_a                   17.8718(19)
_cell_length_b                   7.3891(9)
_cell_length_c                   34.001(3)
_cell_measurement_reflns_used    9761
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      23.893
_cell_measurement_theta_min      2.2841
_cell_volume                     4481.0(8)
_computing_cell_refinement       'APEX2/SAINT (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT/XPREP (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP3 (Farrugia, 1997) and Mercury(Bruno et al., 2002)'
_computing_publication_material  'PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker axs kappa apex2 CCD Diffractometer'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0681
_diffrn_reflns_av_sigmaI/netI    0.0364
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            87979
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         1.14
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.9842
_exptl_absorpt_correction_T_min  0.9764
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (Bruker, 2004)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.291
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1636
_exptl_crystal_preparation       'Optical properties'
_exptl_crystal_recrystallization_method 'Re-crystallisation from solvent'
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.209
_refine_diff_density_min         -0.188
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       0.0047(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.996
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     612
_refine_ls_number_reflns         7892
_refine_ls_number_restraints     15
_refine_ls_restrained_S_all      0.995
_refine_ls_R_factor_all          0.0990
_refine_ls_R_factor_gt           0.0471
_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^)+(0.0946P)^2^+1.6354P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1806
_reflns_number_gt                4704
_reflns_number_total             7892
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c6ra00283h1.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        4480.9(8)
_cod_original_sg_symbol_H-M      p21/c
_cod_database_code               7224982
_solvent_exptl_crystal_recrystallization_method Ethonal