(<i>E</i>)-5-[Hydroxyimino(phenyl)methyl]-1-methyl-3,4-dihydro-2<i>H</i>-pyrrolium trifluoromethanesulfonate
Coustard, Jean-Marie; Le Toquin, Ronan; Leo, Roland; Paulus, Werner; Cousson, Alain; Acta Crystallographica Section C 57 (2001) 815–816; doi:10.1107/S0108270100020448

data_2012067
_publ_section_title
;(<i>E</i>)-5-[Hydroxyimino(phenyl)methyl]-1-methyl-3,4-dihydro-2<i>H</i>-pyrrolium
 trifluoromethanesulfonate
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              815
_journal_page_last               816
_journal_paper_doi               10.1107/S0108270100020448
_journal_volume                  57
_journal_year                    2001
_chemical_formula_moiety         'C12 H15 N2 O + , C F3 S O3 -'
_chemical_formula_sum            'C13 H15 F3 N2 O4 S'
_chemical_formula_weight         352.33
_chemical_melting_point          .3865E-304
_chemical_name_systematic
;
(E)-5-[Hydroxyimino(phenyl)methyl]-1-methyl-3,4-dihydro-2H-pyrrolium
trifluoromethanesulfonate
;
_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
_cell_angle_beta                 104.10(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.7643(5)
_cell_length_b                   8.2154(4)
_cell_length_c                   16.5207(6)
_cell_measurement_reflns_used    11326
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      28
_cell_measurement_theta_min      1
_cell_volume                     1548.59(18)
_computing_cell_refinement       DENZO
_computing_data_collection
'DENZO (Otwinowski & Minor, 1997) and COLLECT (Nonius, 1998)'
_computing_data_reduction        DENZO
_computing_molecular_graphics    'CAMERON (Watkin, Prout & Pearce, 1996)'
_computing_publication_material  CRYSTALS
_computing_structure_refinement
'CRYSTALS (Watkin, Prout, Carruthers & Betteridge, 1996)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      120(2)
_diffrn_measurement_device_type  'Nonius KappaCCD area-detector'
_diffrn_measurement_method       '\f rotation scans with 2\% steps'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .036
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11326
_diffrn_reflns_theta_max         28
_diffrn_reflns_theta_min         1
_diffrn_standards_decay_%        .00
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  0
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .26
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  1.00
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
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_exptl_crystal_density_meas      ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             728.77
_exptl_crystal_size_max          .25
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_refine_diff_density_max         .67
_refine_diff_density_min         -.49
_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     209
_refine_ls_number_reflns         2749
_refine_ls_R_factor_gt           .0440
_refine_ls_shift/su_max          .000978
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Chebychev polynomial with 3 parameters, 0.683, 0.650 and 0.343 (Carruthers &
Watkin, 1979)
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0544
_reflns_number_gt                2749
_reflns_number_total             3595
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            bm1441.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        1548.6
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012067
_cod_database_fobs_code          2012067