4-(2-Chloroethyl)morpholinium picrate
Kant, Rajni; Kohli, Sabeta; Sarmal, Lovely; Narayana, B.; Samshuddin, S.; Acta Crystallographica Section E 65 (2009) o2435–; doi:10.1107/S1600536809035405

data_2223449
_publ_section_title
;
 4-(2-Chloroethyl)morpholinium picrate
;
_journal_coeditor_code           JH2096
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2435
_journal_paper_doi               10.1107/S1600536809035405
_journal_volume                  65
_journal_year                    2009
_chemical_formula_moiety         'C6 H13 Cl N O +, C6 H2 N3 O7 -'
_chemical_formula_sum            'C12 H15 Cl N4 O8'
_chemical_formula_weight         378.72
_chemical_name_systematic
;
4-(2-Chloroethyl)morpholinium picrate
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                93.954(5)
_cell_angle_beta                 95.284(5)
_cell_angle_gamma                90.376(4)
_cell_formula_units_Z            2
_cell_length_a                   8.2063(4)
_cell_length_b                   9.3075(5)
_cell_length_c                   10.2896(6)
_cell_measurement_reflns_used    3665
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      32.3
_cell_measurement_theta_min      3.3
_cell_volume                     780.65(7)
_computing_cell_refinement       'CrysAlis Pro (Oxford Diffraction, 2007)'
_computing_data_collection       'CrysAlis Pro (Oxford Diffraction, 2007)'
_computing_data_reduction        'CrysAlis RED (Oxford Diffraction, 2007)'
_computing_molecular_graphics    'ORTEP-3 for Windows(Farrugia, 1997)'
_computing_publication_material  'WinGX (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 2008)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measurement_device       'X-ray diffractometer with CCD camera'
_diffrn_measurement_device_type  'Oxford Diffraction Xcalibur'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0158
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -8
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            8478
_diffrn_reflns_theta_full        25
_diffrn_reflns_theta_max         32.3
_diffrn_reflns_theta_min         3.3
_diffrn_standards_decay_%        0
_exptl_absorpt_coefficient_mu    0.298
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rectangular
_exptl_crystal_F_000             392
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.18
_refine_diff_density_max         0.847
_refine_diff_density_min         -0.605
_refine_ls_extinction_coef       0
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     286
_refine_ls_number_reflns         4960
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_gt           0.0581
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0877P)^2^+0.2886P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1792
_reflns_number_gt                3665
_reflns_number_total             4960
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            jh2096.cif
_cod_data_source_block           I
_cod_database_code               2223449
_cod_database_fobs_code          2223449