Sodium 4-(2-pyridinyldiazenyl)resorcinolate monohydrate and ammonium 2,4-dinitro-1-naphthalenolate from powder diffraction data
Yatsenko, A. V.; Paseshnichenko, K. A.; Chernyshev, V. V.; Schenk, H.; Acta Crystallographica Section C 57 (2001) 397–399; doi:10.1107/S0108270101000014

data_2011856
_publ_section_title
;
 Sodium 4-(2-pyridinyldiazenyl)resorcinolate monohydrate and ammonium
 2,4-dinitro-1-naphthalenolate from powder diffraction data
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              397
_journal_page_last               399
_journal_paper_doi               10.1107/S0108270101000014
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'Na(C11 H8 N3 O2 ) , H2 O '
_chemical_formula_moiety         'C11 H8 N3 O2 1-, Na 1+, O H2'
_chemical_formula_sum            'C11 H10 N3 Na O3'
_chemical_formula_weight         255.21
_chemical_name_common            4-(2-pyridylazo)-resorcinol
_chemical_name_systematic
;
sodium 4-(2-pyridinylazo)-1,3-benzenediolate monohydrate
;
_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'
_cell_angle_alpha                90.0
_cell_angle_beta                 117.380(10)
_cell_angle_gamma                90.0
_cell_formula_units_Z            4
_cell_length_a                   16.703(3)
_cell_length_b                   3.6340(10)
_cell_length_c                   20.248(3)
_cell_measurement_reflns_used    56
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      32.1
_cell_measurement_theta_min      3.0
_cell_volume                     1091.3(4)
_computing_cell_refinement       'LSPAID (Visser, 1986)'
_computing_data_collection       'home-written program'
_computing_molecular_graphics    'PLUTON (Spek, 1992)'
_computing_publication_material  'PARST (Nardelli, 1983)'
_computing_structure_refinement  MRIA
_computing_structure_solution    'MRIA (Zlokazov & Chernyshev, 1992)'
_diffrn_ambient_temperature      295(2)
_diffrn_measurement_device_type
' DRON-3M diffractometer (Burevestnik, Russia)'
_diffrn_radiation_monochromator  'Ni filtered'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       2
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_exptl_absorpt_coefficient_mu    1.31
_exptl_absorpt_correction_type   none
_exptl_crystal_density_diffrn    1.553
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             528
_refine_diff_density_max         .6
_refine_diff_density_min         -.8
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   2.14
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           fullcycle
_refine_ls_number_constraints    0
_refine_ls_number_parameters     104
_refine_ls_number_restraints     10
_refine_ls_shift/su_max          .045
_refine_ls_shift/su_mean         .007
_refine_ls_structure_factor_coef Inet
_refine_ls_weighting_scheme      sigma
_cod_data_source_file            br1310.cif
_cod_data_source_block           I
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-08-09
;
_cod_original_cell_volume        1091.4(5)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2011856