5-Bromo-3-(methylaminocarbonyl)pyridinium picrate
Sarojini, B. K.; Narayana, B.; Swamy, M. T.; Yathirajan, H. S.; Bolte, Michael; Acta Crystallographica Section E 63 (2007) o4181–o4181; doi:10.1107/S1600536807046934

data_2215524
_publ_section_title
;
 5-Bromo-3-(methylaminocarbonyl)pyridinium picrate
;
_journal_coeditor_code           HB2557
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o4181
_journal_page_last               o4181
_journal_paper_doi               10.1107/S1600536807046934
_journal_volume                  63
_journal_year                    2007
_chemical_formula_iupac          'C7 H8 Br N2 O +, C6 H2 N3 O7 -'
_chemical_formula_moiety         'C7 H8 Br N2 O +, C6 H2 N3 O7 -'
_chemical_formula_sum            'C13 H10 Br N5 O8'
_chemical_formula_weight         444.17
_chemical_name_systematic
;
5-Bromo-3-(methylaminocarbonyl)pyridinium picrate
;
_space_group_IT_number           1
_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                93.802(13)
_cell_angle_beta                 97.688(13)
_cell_angle_gamma                98.280(12)
_cell_formula_units_Z            1
_cell_length_a                   4.6684(7)
_cell_length_b                   7.0328(11)
_cell_length_c                   12.842(2)
_cell_measurement_reflns_used    5412
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      25.7
_cell_measurement_theta_min      3.5
_cell_volume                     411.90(11)
_computing_cell_refinement       'X-AREA (Stoe & Cie, 2001)'
_computing_data_collection       'X-AREA (Stoe & Cie, 2001)'
_computing_data_reduction        'X-AREA (Stoe & Cie, 2001)'
_computing_molecular_graphics
'PLATON (Spek, 2003) and XP in SHELXTL-Plus (Sheldrick, 1991)'
_computing_publication_material  'PLATON (Spek, 2003)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      173(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'Stoe IPDSII two-circle'
_diffrn_measurement_method       \w
_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  0.1221
_diffrn_reflns_av_sigmaI/netI    0.1245
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            6268
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.59
_diffrn_reflns_theta_min         3.47
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    2.552
_exptl_absorpt_correction_T_max  0.6427
_exptl_absorpt_correction_T_min  0.6036
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(MULABS; Spek, 2003; Blessing, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.791
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             222
_exptl_crystal_size_max          0.22
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.19
_refine_diff_density_max         1.152
_refine_diff_density_min         -1.296
_refine_ls_abs_structure_details 'Flack (1983), 1416 Friedel pairs'
_refine_ls_abs_structure_Flack   0.06(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_goodness_of_fit_ref   1.153
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     244
_refine_ls_number_reflns         2966
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.152
_refine_ls_R_factor_all          0.1043
_refine_ls_R_factor_gt           0.1031
_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^)+(0.2P)^2^] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2604
_refine_ls_wR_factor_ref         0.2629
_reflns_number_gt                2898
_reflns_number_total             2966
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb2557.cif
_cod_data_source_block           I
_cod_database_code               2215524
_cod_database_fobs_code          2215524