Bis{μ-[1-(<i>N</i>-Methylsulfonimidoyl)-2,2-diphenylethene]}-1κ^2^<i>C</i>^1^,<i>N</i>:2κ<i>O</i>;1κ<i>O</i>:2κ^2^<i>C</i>^1^,<i>N</i>-bis[(tetrahydrofuran-<i>O</i>)lithium] Tetrahydrofuran Solvate and 1-(<i>N</i>-Methylphenylsulfonimidoyl)-2,2-diphenylethene
Zehnder, M.; Müller, J. F. K.; Neuburger, M.; Acta Crystallographica Section C 53 (1997) 419–422; doi:10.1107/S0108270196014412

data_2006062
_publ_section_title
;Bis{\m-[1-(<i>N</i>-Methylsulfonimidoyl)-2,2-diphenylethene]}-1\k^2^<i>C</i>^1^,<i>N</i>:2\k<i>O</i>;1\k<i>O</i>:2\k^2^<i>C</i>^1^,<i>N</i>-bis[(tetrahydrofuran-<i>O</i>)lithium]
 Tetrahydrofuran Solvate and
 1-(<i>N</i>-Methylphenylsulfonimidoyl)-2,2-diphenylethene
;
_journal_issue                   4
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              419
_journal_page_last               422
_journal_paper_doi               10.1107/S0108270196014412
_journal_volume                  53
_journal_year                    1997
_chemical_formula_moiety         ' 2 (C21 H18 Li N O S) * 3 (C4 H8 O)'
_chemical_formula_sum            'C54 H60 Li2 N2 O5 S2'
_chemical_formula_weight         895.08
_chemical_name_systematic
;
Bis{S-(1-lithio-2,2-diphenylethenyl)-N-methyl-S-phenylsulfoximine-
tetrahydrofuran} tetrahydrofuran solvate
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_audit_creation_method           CRYSTALS
_cell_angle_alpha                90
_cell_angle_beta                 98.703(7)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.853(1)
_cell_length_b                   10.988(2)
_cell_length_c                   16.678(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      42
_cell_measurement_theta_min      21
_cell_volume                     2509.4(6)
_computing_data_collection       'CAD-4 EXPRESS (Enraf-Nonius, 1992)'
_computing_molecular_graphics
'SNOOPI (Davies, Braid, Foxman & Powell, 1989)'
_computing_structure_refinement
'CRYSTALS (Watkin, Carruthers & Betteridge, 1985)'
_computing_structure_solution    'SIR92 (Altomare et al., 1994)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       '  Enraf-nonius CAD4 '
_diffrn_measurement_method       2\q/\w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54180
_diffrn_reflns_av_R_equivalents  0.02
_diffrn_reflns_limit_h_max       0
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            4683
_diffrn_reflns_theta_max         74.33
_diffrn_reflns_theta_min         2.20
_diffrn_standards_decay_%        3.11
_diffrn_standards_interval_time  120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.29
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.80
_exptl_absorpt_correction_type
'empirical (\y scans; North, Phillips & Matthews, 1968)'
_exptl_absorpt_process_details   '\y scan'
_exptl_crystal_colour            ' pale-yellow '
_exptl_crystal_density_diffrn    1.18
_exptl_crystal_density_meas      ?
_exptl_crystal_description       ' needle '
_exptl_crystal_F_000             952
_exptl_crystal_size_max          1.10
_exptl_crystal_size_mid          0.30
_exptl_crystal_size_min          0.30
_refine_diff_density_max         0.30
_refine_diff_density_min         -0.65
_refine_ls_extinction_coef       132.(18)
_refine_ls_extinction_method     'Larson (1970)'
_refine_ls_goodness_of_fit_obs   0.970
_refine_ls_hydrogen_treatment
;
 H atoms placed geometrically after each cycle
;
_refine_ls_number_parameters     317
_refine_ls_number_reflns         3337
_refine_ls_R_factor_obs          0.0623
_refine_ls_shift/esd_max         0.021
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
 Chebychev polynomial (Carruthers & Watkin, 1979)
;
_refine_ls_wR_factor_obs         0.0702
_reflns_number_observed          3337
_reflns_number_total             4379
_reflns_observed_criterion       >3.00\s(I)
_cod_data_source_file            jz1153.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

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

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 '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        2509.5(6)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_original_formula_sum        ' C54 H60 S2 Li2 N2 O5'
_cod_database_code               2006062