1-Methyl-3-(2-oxo-2<i>H</i>-chromen-3-yl)-1<i>H</i>-imidazol-3-ium picrate
Tuyen, Nguyen Van; Anh, Le Tuan; Festa, Alexey A.; Voskressensky, Leonid G.; Khrustalev, Victor N.; Acta Crystallographica Section E 69 (2013) o839–; doi:10.1107/S1600536813011690

data_2237908
_publ_section_title
;
 1-Methyl-3-(2-oxo-2<i>H</i>-chromen-3-yl)-1<i>H</i>-imidazol-3-ium
 picrate
;
_journal_coeditor_code           IS5268
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o839
_journal_paper_doi               10.1107/S1600536813011690
_journal_volume                  69
_journal_year                    2013
_chemical_formula_iupac          'C13 H11 N2 O2 +, C6 H2 N3 O7 -'
_chemical_formula_moiety         'C13 H11 N2 O2 +, C6 H2 N3 O7 -'
_chemical_formula_sum            'C19 H13 N5 O9'
_chemical_formula_weight         455.34
_chemical_name_systematic
;
1-Methyl-3-(2-oxo-2<i>H</i>-chromen-3-yl)-1<i>H</i>-imidazol-3-ium picrate
;
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.081(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   6.8142(12)
_cell_length_b                   8.1942(14)
_cell_length_c                   16.832(3)
_cell_measurement_reflns_used    3018
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      30.17
_cell_measurement_theta_min      2.46
_cell_volume                     925.3(3)
_computing_cell_refinement       '<i>SAINT</i> (Bruker, 2001)'
_computing_data_collection       '<i>APEX2</i> (Bruker, 2005)'
_computing_data_reduction        '<i>SAINT</i> (Bruker, 2001)'
_computing_molecular_graphics    '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_publication_material  '<i>SHELXTL</i> (Sheldrick, 2008)'
_computing_structure_refinement  '<i>SHELXL97</i> (Sheldrick, 2008)'
_computing_structure_solution    '<i>SHELXS97</i> (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker APEXII CCD'
_diffrn_measurement_method       '\f and \w scans'
_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  0.0404
_diffrn_reflns_av_sigmaI/netI    0.0548
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            10390
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.00
_diffrn_reflns_theta_min         2.46
_exptl_absorpt_coefficient_mu    0.133
_exptl_absorpt_correction_T_max  0.996
_exptl_absorpt_correction_T_min  0.961
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(<i>SADABS</i>; Bruker, 2003)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.634
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             468
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.455
_refine_diff_density_min         -0.364
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.002
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     299
_refine_ls_number_reflns         4415
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.002
_refine_ls_R_factor_all          0.0754
_refine_ls_R_factor_gt           0.0627
_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^)+(0.0754P)^2^+1.86P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1590
_refine_ls_wR_factor_ref         0.1647
_reflns_number_gt                3734
_reflns_number_total             4415
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5268.cif
_cod_data_source_block           I
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               2237908
_cod_database_fobs_code          2237908