1-Methyl-4-(4-nitrobenzoyl)pyridinium perchlorate
Gruber, Tobias; Eissmann, Frank; Weber, Edwin; Schüürmann, Gerrit; Acta Crystallographica Section E 67 (2011) o2542–o2543; doi:10.1107/S1600536811034945

data_2231556
_publ_section_title
;
 1-Methyl-4-(4-nitrobenzoyl)pyridinium perchlorate
;
_journal_coeditor_code           IM2313
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2542
_journal_page_last               o2543
_journal_paper_doi               10.1107/S1600536811034945
_journal_volume                  67
_journal_year                    2011
_chemical_formula_iupac          'C13 H11 N2 O3 +, Cl O4 -'
_chemical_formula_moiety         'C13 H11 N2 O3 +, Cl O4 -'
_chemical_formula_sum            'C13 H11 Cl N2 O7'
_chemical_formula_weight         342.69
_chemical_name_systematic
;
1-Methyl-4-(4-nitrobenzoyl)pyridinium perchlorate
;
_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
_cell_angle_alpha                105.980(2)
_cell_angle_beta                 104.1190(10)
_cell_angle_gamma                99.1380(10)
_cell_formula_units_Z            2
_cell_length_a                   7.9240(3)
_cell_length_b                   7.9800(3)
_cell_length_c                   12.6350(6)
_cell_measurement_reflns_used    6858
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      44.11
_cell_measurement_theta_min      2.73
_cell_volume                     722.67(5)
_computing_cell_refinement       'SAINT (Bruker, 2007)'
_computing_data_collection       'APEX2 (Bruker, 2007)'
_computing_data_reduction        'SAINT (Bruker, 2007)'
_computing_molecular_graphics
'SHELXTL (Sheldrick, 2008) and ORTEP-3 (Farrugia, 1997)'
_computing_publication_material
'SHELXTL (Sheldrick, 2008) and PLATON (Spek, 2009)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      153(2)
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\f and \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  0.0185
_diffrn_reflns_av_sigmaI/netI    0.0159
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            20599
_diffrn_reflns_theta_full        32.50
_diffrn_reflns_theta_max         32.50
_diffrn_reflns_theta_min         2.77
_exptl_absorpt_coefficient_mu    0.305
_exptl_absorpt_correction_T_max  0.9190
_exptl_absorpt_correction_T_min  0.8751
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 2007)'
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       piece
_exptl_crystal_F_000             352
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.39
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.650
_refine_diff_density_min         -0.455
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.057
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         5199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.0336
_refine_ls_R_factor_gt           0.0306
_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^)+(0.0551P)^2^+0.1728P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0894
_refine_ls_wR_factor_ref         0.0917
_reflns_number_gt                4759
_reflns_number_total             5199
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            im2313.cif
_cod_data_source_block           I
_cod_database_code               2231556
_cod_database_fobs_code          2231556