Nicotinium picrate
K. Anitha; S. Athimoolam; R. K. Rajaram; Acta Crystallographica Section E 61 (2005) o2556–o2558; doi:10.1107/S160053680502221X

data_2206552
_publ_section_title
;
 Nicotinium picrate
;
_journal_coeditor_code           SJ6116
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2556
_journal_page_last               o2558
_journal_paper_doi               10.1107/S160053680502221X
_journal_volume                  61
_journal_year                    2005
_chemical_formula_iupac          'C6 H6 N O2 +, C6 H2 N3 O7 -'
_chemical_formula_moiety         'C6 H6 N O2 +, C6 H2 N3 O7 -'
_chemical_formula_sum            'C12 H8 N4 O9'
_chemical_formula_weight         352.22
_chemical_name_common            'Nicotinium picrate'
_chemical_name_systematic
;
Nicotinium picrate
;
_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           SHELXTL/PC
_cell_angle_alpha                93.27(3)
_cell_angle_beta                 95.87(4)
_cell_angle_gamma                113.46(3)
_cell_formula_units_Z            2
_cell_length_a                   8.063(3)
_cell_length_b                   8.080(3)
_cell_length_c                   12.030(5)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      14.26
_cell_measurement_theta_min      10.20
_cell_volume                     711.1(5)
_computing_cell_refinement       'CAD-4 EXPRESS'
_computing_data_collection       'CAD-4 EXPRESS (Enraf--Nonius, 1994)'
_computing_data_reduction        'XCAD4 (Harms & Wocadlo, 1995)'
_computing_molecular_graphics    SHELXTL/PC
_computing_publication_material  SHELXTL/PC
_computing_structure_refinement  SHELXTL/PC
_computing_structure_solution    'SHELXTL/PC (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Nonius MACH3 sealed-tube'
_diffrn_measurement_method       \w--2\q
_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  0.0119
_diffrn_reflns_av_sigmaI/netI    0.0242
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            3091
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         25
_diffrn_reflns_theta_min         2.76
_diffrn_standards_decay_%        0
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.145
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.973
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North <i>et al.</i>, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_density_meas      1.639
_exptl_crystal_density_method    'flotation; CHBr~3~ & CCl~4~'
_exptl_crystal_description       needle
_exptl_crystal_F_000             360
_exptl_crystal_size_max          0.19
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.503
_refine_diff_density_min         -0.258
_refine_ls_extinction_coef       0.029(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXTL/PC
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     228
_refine_ls_number_reflns         2509
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0739
_refine_ls_R_factor_gt           0.0453
_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^)+(0.0601P)^2^+0.5668P] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1178
_refine_ls_wR_factor_ref         0.1359
_reflns_number_gt                1765
_reflns_number_total             2509
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sj6116.cif
_cod_data_source_block           I
_cod_original_sg_symbol_Hall     '-P  1'
_cod_original_sg_symbol_H-M      'P  -1'
_cod_database_code               2206552
_cod_database_fobs_code          2206552