The First Structure of a Vicinal (<i>E</i>)-Fluoroselenoolefin: (<i>E</i>)-(5-Fluoro-4-octen-4-yl)dimethylselenonium Picrate
Poleschner, H.; Schilde, U.; Acta Crystallographica Section C 52 (1996) 644–647; doi:10.1107/S0108270195014260

data_2004623
_publ_contact_author
;
            Dr. Uwe Schilde
            Universit\"at Potsdam
            Institut f\"ur Anorganische Chemie und Didaktik der Chemie
            Postfach 601553
            Am Neuen Palais 10
            D-14415 Potsdam
            Germany
;
_publ_section_title
;
 The First Structure of a Vicinal (<i>E</i>)-Fluoroselenoolefin:
 (<i>E</i>)-(5-Fluoro-4-octen-4-yl)dimethylselenonium Picrate
;
_journal_issue                   3
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              644
_journal_page_last               647
_journal_paper_doi               10.1107/S0108270195014260
_journal_volume                  52
_journal_year                    1996
_chemical_formula_iupac          'C10 H20 F Se 1+, C6 H2 N3 O7 1-'
_chemical_formula_moiety         'C16 H22 F1 N3 O7 Se'
_chemical_formula_sum            'C16 H22 F N3 O7 Se'
_chemical_formula_weight         466.33
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                90.30(2)
_cell_angle_beta                 101.980(10)
_cell_angle_gamma                110.44(2)
_cell_formula_units_Z            2
_cell_length_a                   8.2360(10)
_cell_length_b                   11.260(3)
_cell_length_c                   11.608(3)
_cell_measurement_reflns_used    24
_cell_measurement_temperature    210(2)
_cell_measurement_theta_max      19.6
_cell_measurement_theta_min      15.1
_cell_volume                     983.2(4)
_computing_cell_refinement       STADI4
_computing_data_collection       'STADI4 (Stoe, 1995)'
_computing_data_reduction        'XRED  (Stoe, 1995)'
_computing_molecular_graphics    'ORTEP (Johnson, 1970)'
_computing_structure_refinement  'SHELXL93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      210(2)
_diffrn_measurement_device       'Stoe STADI4 diffractometer'
_diffrn_measurement_method       \w/2\q
_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  0.0221
_diffrn_reflns_av_sigmaI/netI    0.0208
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_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
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_diffrn_reflns_theta_min         1.80
_diffrn_standards_decay_%        6.2
_diffrn_standards_interval_time  120
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    1.88
_exptl_absorpt_correction_T_max  0.626
_exptl_absorpt_correction_T_min  0.417
_exptl_absorpt_correction_type
'empirical via psi-scans (North, Phillips & Matthews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.575
_exptl_crystal_density_meas      ?
_exptl_crystal_description       prism
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_refine_diff_density_min         -0.838
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_refine_ls_hydrogen_treatment    riding
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_refine_ls_number_reflns         4188
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_refine_ls_restrained_S_obs      1.030
_refine_ls_R_factor_all          0.0378
_refine_ls_R_factor_obs          0.0299
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+0.4977P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0813
_refine_ls_wR_factor_obs         0.0762
_reflns_number_observed          3685
_reflns_number_total             4189
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            jz1086.cif
_cod_data_source_block           schipo
_cod_depositor_comments
;
The following automatic conversions were performed:

'_geom_bond_publ_flag' value 'Y' changed to 'y' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29 (27
times).

'_geom_contact_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_geom_angle_publ_flag' value 'Y' changed to 'y'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29 (27
times).

'_geom_torsion_publ_flag' value 'Y' changed to 'y' according
to /home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary
named 'cif_core.dic' version 2.4.1 from 2010-06-29 (13 times).

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'none' 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 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+0.4977P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0496P)^2^+0.4977P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_formula_sum        'C16 H22 F1 N3 O7 Se'
_cod_database_code               2004623