<i>syn</i> and <i>anti</i> conformations in 2-hydroxy-5-[(<i>E</i>)-(4-nitrophenyl)diazenyl]benzoic acid and two related salts
Yatsenko, Alexandr V.; Paseshnichenko, Ksenia A.; Acta Crystallographica Section C 70 (2014) 493–497; doi:10.1107/S2053229614007827

data_2019506
_publ_section_title
;
 <i>syn</i> and <i>anti</i> conformations in
 2-hydroxy-5-[(<i>E</i>)-(4-nitrophenyl)diazenyl]benzoic acid and two
 related salts
;
_journal_coeditor_code           YF3059
_journal_issue                   5
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              493
_journal_page_last               497
_journal_paper_doi               10.1107/S2053229614007827
_journal_volume                  70
_journal_year                    2014
_chemical_formula_iupac          'Na +, C13 H8 N3 O5 -, 3H2 O1'
_chemical_formula_moiety         'Na1 +, C13 H8 N3 O5 -, 3(H2 O1)'
_chemical_formula_sum            'C13 H14 N3 Na O8'
_chemical_formula_weight         363.26
_chemical_name_systematic
;
Sodium 2-hydroxy-5-[(<i>E</i>)-(4-nitrophenyl)diazenyl]benzoate trihydrate
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                77.185(6)
_cell_angle_beta                 80.933(5)
_cell_angle_gamma                83.401(5)
_cell_formula_units_Z            4
_cell_length_a                   7.2123(5)
_cell_length_b                   13.0205(8)
_cell_length_c                   17.0317(11)
_cell_measurement_reflns_used    5966
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      30.44
_cell_measurement_theta_min      2.44
_cell_volume                     1534.76(18)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2012)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2012)'
_computing_data_reduction        'X-RED32 (Stoe & Cie, 2012)'
_computing_molecular_graphics    'PLATON (Spek, 2009)'
_computing_publication_material
'SHELXL97 (Sheldrick, 2008), PLATON (Spek, 2009) and publCIF (Westrip, 2010)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector_area_resol_mean 5.81
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Stoe STADI VARI'
_diffrn_measurement_method       'rotation method'
_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  0.0264
_diffrn_reflns_av_sigmaI/netI    0.0480
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            6773
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         2.66
_exptl_absorpt_coefficient_mu    0.155
_exptl_absorpt_correction_T_max  0.952
_exptl_absorpt_correction_T_min  0.926
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Blessing, 1995)'
_exptl_crystal_colour            'dark yellow'
_exptl_crystal_density_diffrn    1.572
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'irregular block'
_exptl_crystal_F_000             752
_exptl_crystal_size_max          0.50
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.40
_refine_diff_density_max         0.206
_refine_diff_density_min         -0.265
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.918
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     493
_refine_ls_number_reflns         5936
_refine_ls_number_restraints     22
_refine_ls_restrained_S_all      0.917
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0408
_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^)+(0.0662P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1047
_refine_ls_wR_factor_ref         0.1196
_reflns_number_gt                3776
_reflns_number_total             5936
_reflns_threshold_expression     I>2sigma(I)
_cod_data_source_file            yf3059sup1.cif
_cod_data_source_block           III
_cod_depositor_comments
'Adding full bibliography for 2019506--2019508.cif.'
_cod_original_cell_volume        1534.76(17)
_cod_database_code               2019506
_cod_database_fobs_code          2019506