Structure of a phenylsulfonylallene
Helliwell, M.; Barnwell, N.; Mitchell, M. B.; Joule, J. A.; Acta Crystallographica Section C 49 (1993) 2124–2126; doi:10.1107/S0108270193005384

data_2001165
_publ_section_title
;
 Structure of a phenylsulfonylallene
;
_journal_issue                   12
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2124
_journal_page_last               2126
_journal_paper_doi               10.1107/S0108270193005384
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C24 H19 N O2 S'
_chemical_formula_weight         385.48
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                90
_cell_angle_beta                 118.720(8)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   20.666(2)
_cell_length_b                   10.7100(10)
_cell_length_c                   20.302(3)
_cell_measurement_reflns_used    19
_cell_measurement_temperature    295.0(10)
_cell_measurement_theta_max      40
_cell_measurement_theta_min      39
_cell_volume                     3940.7(8)
_diffrn_measurement_device       'Rigaku AFC-5R'
_diffrn_measurement_method       \w/2\q
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.042
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -4
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            6436
_diffrn_reflns_theta_max         60
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.565
_exptl_absorpt_correction_T_max  1.17
_exptl_absorpt_correction_T_min  0.44
_exptl_absorpt_correction_type   empirical
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_description       block
_exptl_crystal_size_max          0.60
_exptl_crystal_size_mid          0.50
_exptl_crystal_size_min          0.50
_refine_diff_density_max         0.27
_refine_diff_density_min         -0.25
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   2.62
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     505
_refine_ls_number_reflns         4616
_refine_ls_R_factor_obs          0.057
_refine_ls_shift/esd_max         <0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/\s^2^(F~o~^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.080
_reflns_number_observed          4616
_reflns_number_total             6234
_reflns_observed_criterion       I>3.0\s(I)
_cod_data_source_file            li1050.cif
_cod_data_source_block           li1050_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F~o~^2^/\s^2^(F~o~^2^)' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to 'w =
4F~o~^2^/\s^2^(F~o~^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        3941(2)
_cod_original_formula_sum        'C24 H19 N1 O2 S1'
_cod_database_code               2001165