1<i>H</i>-Nicotinamidium 3,5-dinitrosalicylate
Koman, Marian; Martiška, Ladislav; Valigura, Dušan; Glowiak, Tadeuš; Acta Crystallographica Section E 59 (2003) o441–o442; doi:10.1107/S1600536803005166

data_2201925
_publ_section_title
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 1<i>H</i>-Nicotinamidium 3,5-dinitrosalicylate
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o441
_journal_page_last               o442
_journal_paper_doi               10.1107/S1600536803005166
_journal_volume                  59
_journal_year                    2003
_chemical_formula_iupac          'C6 H7 N2 O1 1+, C7 H3 N2 O7 1-'
_chemical_formula_moiety         'C6 H7 N2 O1 1+, C7 H3 N2 O7 1-'
_chemical_formula_sum            'C13 H10 N4 O8'
_chemical_formula_weight         350.25
_chemical_melting_point          458
_chemical_name_common            '1H-nicotinamidium 3,5-dinitrosalicylate'
_chemical_name_systematic        '1H-nicotinamidium 3,5-dinitrosalicylate'
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-93
_cell_angle_alpha                90.00
_cell_angle_beta                 94.62(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   4.7400(10)
_cell_length_b                   21.968(4)
_cell_length_c                   13.858(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      11.8
_cell_measurement_theta_min      4.5
_cell_volume                     1438.3(5)
_computing_cell_refinement       'Syntax P2~1~ Software'
_computing_data_collection       'Syntax P2~1~ Software (Syntex, 1974)'
_computing_data_reduction        'XP21 (Pavel\<c\'ik, 1993)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_publication_material  SHELXL93
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1994)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.898
_diffrn_measured_fraction_theta_max 0.898
_diffrn_measurement_device_type  'Syntex P2~1~'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.031
_diffrn_reflns_av_sigmaI/netI    0.107
_diffrn_reflns_limit_h_max       2
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            3511
_diffrn_reflns_theta_full        65.07
_diffrn_reflns_theta_max         65.1
_diffrn_reflns_theta_min         3.80
_diffrn_standards_decay_%        15
_diffrn_standards_interval_count 100
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.20
_exptl_absorpt_correction_T_max  0.741
_exptl_absorpt_correction_T_min  0.544
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.617
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       needle
_exptl_crystal_F_000             720
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.152
_refine_diff_density_min         -0.183
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     231
_refine_ls_number_reflns         2212
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.0644
_refine_ls_R_factor_gt           0.0399
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.0618P)^2^+0.1656P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1010
_refine_ls_wR_factor_ref         0.1099
_reflns_number_gt                1631
_reflns_number_total             2212
_reflns_threshold_expression     I>2\(I)
_cod_data_source_file            cv6166.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2201925
_cod_database_fobs_code          2201925