The 1:1 proton-transfer complex of 3,5-dinitrosalicylic acid with (8-quinolinyl)urea
Smith, Graham; Bott, Raymond C.; Wermuth, Urs D.; Acta Crystallographica Section E 57 (2001) o895–o897; doi:10.1107/S1600536801013666

data_2200578
_publ_section_title
;
 The 1:1 proton-transfer complex of 3,5-dinitrosalicylic acid with
 (8-quinolinyl)urea
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o895
_journal_page_last               o897
_journal_paper_doi               10.1107/S1600536801013666
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          'C10 H10 N3 O 1+, C7 H3 N2 O7 1-'
_chemical_formula_moiety         'C10 H10 N3 O 1+, C7 H3 N2 O7 1-'
_chemical_formula_sum            'C17 H13 N5 O8'
_chemical_formula_weight         415.32
_chemical_melting_point          514(3)
_chemical_name_common
;
(8-quinolinyl)urea 3,5-dinitrosalicylate (1:1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                93.33(2)
_cell_angle_beta                 93.21(2)
_cell_angle_gamma                101.764(14)
_cell_formula_units_Z            2
_cell_length_a                   13.061(2)
_cell_length_b                   13.898(2)
_cell_length_c                   4.8910(17)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295(2)
_cell_measurement_theta_max      17.7
_cell_measurement_theta_min      12.6
_cell_volume                     865.6(4)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;
MSC/AFC Diffractometer Control Software (Molecular Structure
Corporation, 1999a).
;
_computing_data_reduction
'TEXSAN for Windows (Molecular Structure Corporation, 1999b)'
_computing_molecular_graphics    ' PLATON for Windows (Spek, 1999)'
_computing_publication_material  'TEXSAN for Windows'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      297(2)
_diffrn_measured_fraction_theta_full .999
_diffrn_measured_fraction_theta_max .999
_diffrn_measurement_device       'Rigaku AFC-7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  'Graphite '
_diffrn_radiation_source         ' Rigaku rotating anode '
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71069
_diffrn_reflns_av_R_equivalents  .058
_diffrn_reflns_av_sigmaI/netI    .050
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       2
_diffrn_reflns_limit_l_min       -6
_diffrn_reflns_number            4728
_diffrn_reflns_theta_full        27.5
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         3.0
_diffrn_standards_decay_%        1.4
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .13
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.594
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'blocky prism'
_exptl_crystal_F_000             428
_exptl_crystal_size_max          .45
_exptl_crystal_size_mid          .42
_exptl_crystal_size_min          .20
_refine_diff_density_max         .30
_refine_diff_density_min         -.20
_refine_ls_extinction_coef       .024(4)
_refine_ls_extinction_method     SHELXL97
_refine_ls_goodness_of_fit_ref   1.04
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     287
_refine_ls_number_reflns         3980
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.04
_refine_ls_R_factor_all          .061
_refine_ls_R_factor_gt           .045
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0527P)^2^+0.3656P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .125
_reflns_number_gt                3117
_reflns_number_total             3980
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            ya6046.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_chemical_melting_point' value ' 512--517 ' was changed to '514(3)'
- the average value was taken and precision was estimated.

Automatic conversion script
Id: cif_fix_values 1646 2011-03-28 12:23:43Z adriana 

The following automatic conversions were performed:

'_chemical_melting_point' value ' 512--517 ' was changed to '514(3)'
- the average value was taken and precision was
estimated.

'_symmetry_cell_setting' value 'Triclinic' changed to
'triclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from
2010-06-29.

'_refine_ls_weighting_scheme' value 'calc ' changed to
'calc' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_database_code               2200578
_cod_database_fobs_code          2200578