8(E)-4-[{2-(2,4-dinitrophenyl)hydrazono}benzene-1,3-diol] as a solvatochromic Schiff base and chromogenic signaling of water content by its deprotonated form in acetonitrile
Tiwari, Karishma; Mishra, Monika; Singh, Vinod P.; RSC Advances 4 (2014) 27556–; doi:10.1039/c4ra03249g

data_7216782
_publ_section_title
;
 8(E)-4-[{2-(2,4-dinitrophenyl)hydrazono}benzene-1,3-diol] as a
 solvatochromic Schiff base and chromogenic signaling of water content by
 its deprotonated form in acetonitrile
;
_journal_issue                   52
_journal_name_full               'RSC Advances'
_journal_page_first              27556
_journal_paper_doi               10.1039/c4ra03249g
_journal_volume                  4
_journal_year                    2014
_chemical_formula_moiety         'C15 H16 N4 O7 S'
_chemical_formula_sum            'C15 H16 N4 O7 S'
_chemical_formula_weight         396.38
_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
_cell_angle_alpha                90.00
_cell_angle_beta                 102.77
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   19.299
_cell_length_b                   6.620
_cell_length_c                   14.534
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.1619
_cell_measurement_theta_min      3.2417
_cell_volume                     1810.926
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.841
_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  0.0403
_diffrn_reflns_av_sigmaI/netI    0.1004
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            7741
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.23
_diffrn_reflns_theta_min         3.26
_exptl_absorpt_coefficient_mu    0.225
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91733
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_density_diffrn    1.454
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             824
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.23
_refine_diff_density_max         0.582
_refine_diff_density_min         -0.283
_refine_diff_density_rms         0.050
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.994
_refine_ls_hydrogen_treatment    riding
_refine_ls_matrix_type           full
_refine_ls_number_parameters     246
_refine_ls_number_reflns         4127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.994
_refine_ls_R_factor_all          0.1691
_refine_ls_R_factor_gt           0.0694
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0535P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1294
_refine_ls_wR_factor_ref         0.1759
_reflns_number_gt                1809
_reflns_number_total             4127
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c4ra03249g2.cif
_cod_data_source_block           d1
_cod_depositor_comments
;

2018-03-04
Z value and formula fixed to values more according to usual
chemical conventions.                 miguel
;
_cod_original_cell_volume        1811.0
_cod_original_sg_symbol_H-M      P21/C
_cod_original_formula_sum        'C60 H64 N16 O28 S4'
_cod_original_formula_units_Z    1
_cod_original_formula_weight     1585.51
_cod_database_code               7216782