Crystal structure of 1,10-phenanthrolinium 3-hydroxy-2,4,6-trinitrophenolate
Muthulakshmi, Selvarasu; Kalaivani, Doraisamyraja; Acta Crystallographica Section E 71 (2015) 783–785; doi:10.1107/S2056989015010737

data_2240820
_publ_section_title
;
 Crystal structure of 1,10-phenanthrolinium
 3-hydroxy-2,4,6-trinitrophenolate
;
_journal_coeditor_code           IS5402
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              783
_journal_page_last               785
_journal_paper_doi               10.1107/S2056989015010737
_journal_volume                  71
_journal_year                    2015
_chemical_formula_iupac          'C12 H9 N2 +, C6 H2 N3 O8 -'
_chemical_formula_moiety         'C12 H9 N2 +, C6 H2 N3 O8 -'
_chemical_formula_sum            'C18 H11 N5 O8'
_chemical_formula_weight         425.32
_chemical_name_systematic
;
1,10-Phenanthrolin-1-ium 3-hydroxy-2,4,6-trinitrophenolate
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 118.419(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.0984(7)
_cell_length_b                   19.0072(14)
_cell_length_c                   10.5124(7)
_cell_measurement_reflns_used    8729
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      26.01
_cell_measurement_theta_min      2.30
_cell_volume                     1774.6(2)
_computing_cell_refinement
;
SAINT (Bruker, 2004)
;
_computing_data_collection
;
APEX2 (Bruker, 2004)
;
_computing_data_reduction
;
SAINT (Bruker, 2004)
;
_computing_molecular_graphics
;
ORTEP-3 for Windows (Farrugia, 2012) and Mercury (Macrae <i>et al.</i>,
2008)
;
_computing_publication_material
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_refinement
;
SHELXL2014 (Sheldrick, 2015)
;
_computing_structure_solution
;
SIR92 (Altomare <i>et al.</i>, 1993)
;
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'Bruker Kappa APEXII CCD'
_diffrn_measurement_method       '\w and \f scan'
_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  0.0396
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_number            35336
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.433
_diffrn_reflns_theta_min         2.143
_exptl_absorpt_coefficient_mu    0.129
_exptl_absorpt_correction_T_max  0.9699
_exptl_absorpt_correction_T_min  0.9523
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
(SADABS; Bruker, 2004)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.592
_exptl_crystal_description       plate
_exptl_crystal_F_000             872
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.250
_refine_diff_density_max         0.239
_refine_diff_density_min         -0.221
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.013
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     284
_refine_ls_number_reflns         4007
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.013
_refine_ls_R_factor_all          0.0812
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0575P)^2^+0.5078P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1254
_reflns_number_gt                2551
_reflns_number_total             4007
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            is5402sup1.cif
_cod_data_source_block           I
_cod_database_code               2240820
_shelx_estimated_absorpt_t_min   0.956
_shelx_estimated_absorpt_t_max   0.968
_shelx_hkl_checksum              37890
_shelx_res_checksum              15385
_cod_database_fobs_code 2240820