3-Methyl-1-(morpholinocarbonylmethyl)imidazolium hexafluorophosphate
Wen-Long Yang; Shu-Ping Luo; Dan-Qian Xu; Acta Crystallographica Section E 62 (2006) o2391–o2392; doi:10.1107/S1600536806017752

data_2209160
_publ_section_title
;
 3-Methyl-1-(morpholinocarbonylmethyl)imidazolium hexafluorophosphate
;
_journal_coeditor_code           FL2020
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section E'
_journal_page_first              o2391
_journal_page_last               o2392
_journal_paper_doi               10.1107/S1600536806017752
_journal_volume                  62
_journal_year                    2006
_chemical_formula_iupac          'C10 H16 N3 O2 +, F6 P -'
_chemical_formula_moiety         'C10 H16 N3 O2 +, F6 P -'
_chemical_formula_sum            'C10 H16 F6 N3 O2 P'
_chemical_formula_weight         355.22
_chemical_melting_point          139
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 99.134(18)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   13.075(4)
_cell_length_b                   9.682(4)
_cell_length_c                   11.888(4)
_cell_measurement_reflns_used    11370
_cell_measurement_temperature    296.0(10)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     1485.8(9)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       'PROCESS-AUTO (Rigaku,1998)'
_computing_data_reduction        'CrystalStructure (Rigaku/MSC,2004)'
_computing_molecular_graphics    'Ortep-3 for windows (Farrugia,1997)'
_computing_publication_material  CrystalStructure
_computing_structure_refinement  'CRYSTALS (Betteridge <i>et al.</i>,  20036)'
_computing_structure_solution    'SIR97 (Altomare et al., 1999)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Rigaku R-AXIS RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.034
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            14263
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.260
_exptl_absorpt_correction_T_max  0.896
_exptl_absorpt_correction_T_min  0.863
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(ABSCOR; Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.588
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_F_000             728.00
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.47
_exptl_crystal_size_min          0.42
_refine_diff_density_max         0.59
_refine_diff_density_min         -0.50
_refine_ls_extinction_coef       65E1(6)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_ref   1.010
_refine_ls_hydrogen_treatment    constr
_refine_ls_number_parameters     200
_refine_ls_number_reflns         3393
_refine_ls_R_factor_gt           0.0628
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     'w = 1/[0.0005Fo^2^ + 5\s(Fo^2^)]/(4Fo^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1515
_reflns_number_gt                2334
_reflns_number_total             3393
_reflns_threshold_expression     F^2^>2\s(F^2^)
_cod_data_source_file            fl2020.cif
_cod_data_source_block           I
_cod_original_cell_volume        1485.9(9)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2209160
_cod_database_fobs_code          2209160