Morpholinium styphnate
Kalaivani, D.; Malarvizhi, R.; Acta Crystallographica Section E 66 (2010) o2698–; doi:10.1107/S1600536810038304

data_2227535
_publ_section_title
;
 Morpholinium styphnate
;
_journal_coeditor_code           HB5640
_journal_issue                   11
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2698
_journal_paper_doi               10.1107/S1600536810038304
_journal_volume                  66
_journal_year                    2010
_chemical_formula_iupac          'C4 H10 N O +, C6 H2 N3 O8 -'
_chemical_formula_moiety         'C4 H10 N O +, C6 H2 N3 O8 -'
_chemical_formula_sum            'C10 H12 N4 O9'
_chemical_formula_weight         332.24
_chemical_name_common
;
Morpholinium styphnate
;
_chemical_name_systematic
;
morpholinium 3-hydroxy-2,4,6-trinitrophenolate
;
_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           SHELXL-97
_cell_angle_alpha                94.785(5)
_cell_angle_beta                 99.016(5)
_cell_angle_gamma                108.188(5)
_cell_formula_units_Z            2
_cell_length_a                   7.680(5)
_cell_length_b                   7.973(5)
_cell_length_c                   11.852(5)
_cell_measurement_reflns_used    5851
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      29.80
_cell_measurement_theta_min      1.76
_cell_volume                     674.1(7)
_computing_cell_refinement       'SAINT-Plus (Bruker, 2004)'
_computing_data_collection       'APEX2 (Bruker, 2004)'
_computing_data_reduction        'SAINT-Plus (Bruker, 2004)'
_computing_molecular_graphics
'ORTEP-3 (Farrugia, 1997) and <i>Mercury</i> (Macrae <i>et al.</i>, 2006)'
_computing_publication_material  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SIR92 (Altomare <i>et al.</i>, 1993)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.996
_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  0.0232
_diffrn_reflns_av_sigmaI/netI    0.0200
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            16214
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         29.80
_diffrn_reflns_theta_min         1.76
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.146
_exptl_absorpt_correction_T_max  0.9770
_exptl_absorpt_correction_T_min  0.9574
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Bruker, 1999)'
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.637
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             344
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.16
_exptl_crystal_size_min          0.16
_refine_diff_density_max         0.769
_refine_diff_density_min         -0.379
_refine_ls_extinction_coef       0.049(7)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     'SHELXL97 (Sheldrick, 1997)'
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     225
_refine_ls_number_reflns         3841
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0674
_refine_ls_R_factor_gt           0.0496
_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^)+(0.0867P)^2^+0.1583P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1355
_refine_ls_wR_factor_ref         0.1571
_reflns_number_gt                2944
_reflns_number_total             3841
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            hb5640.cif
_cod_data_source_block           I
_cod_database_code               2227535
_cod_database_fobs_code          2227535