(<i>E</i>)-6-Chloro-3-[2-(4-chlorophenylsulfonyl)ethenyl]-4-chromanone, (<i>E</i>)-6-Bromo-3-[2-(4-bromophenylsulfonyl)ethenyl]-4-chromanone and (<i>E</i>)-3-[2-(4-Chlorophenylsulfonyl)ethenyl]-6-methoxy-4-chromanone
Raju, K. V. N.; Krishnaiah, M.; Chen, Y.-S.; Rao, S. N.; Holt, E. M.; Acta Crystallographica Section C 52 (1996) 2212–2215; doi:10.1107/S0108270196003563

data_2005418
_publ_section_title
;
 (<i>E</i>)-6-Chloro-3-[2-(4-chlorophenylsulfonyl)ethenyl]-4-chromanone,
 (<i>E</i>)-6-Bromo-3-[2-(4-bromophenylsulfonyl)ethenyl]-4-chromanone
 and
 (<i>E</i>)-3-[2-(4-Chlorophenylsulfonyl)ethenyl]-6-methoxy-4-chromanone
;
_journal_issue                   9
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              2212
_journal_page_last               2215
_journal_paper_doi               10.1107/S0108270196003563
_journal_volume                  52
_journal_year                    1996
_chemical_formula_moiety         'C17 H10 Br2 O4 S'
_chemical_formula_sum            'C17 H10 Br2 O4 S'
_chemical_formula_weight         470.1
_chemical_melting_point          .208E-206
_chemical_name_systematic
;
(E)-3-[2-(4-Bromophenylsulfonyl) ethenyl]-6-bromo-4H-1-benzopyran-4-
one
;
_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                91.20(1)
_cell_angle_beta                 99.10(1)
_cell_angle_gamma                97.71(1)
_cell_formula_units_Z            2
_cell_length_a                   6.761(1)
_cell_length_b                   10.719(1)
_cell_length_c                   11.744(1)
_cell_measurement_reflns_used    60
_cell_measurement_temperature    298
_cell_measurement_theta_max      12.424
_cell_measurement_theta_min      5.952
_cell_volume                     832.02(17)
_computing_cell_refinement       XSCANS
_computing_data_collection       'XSCANS (Siemens, 1991)'
_computing_data_reduction        XSCANS
_computing_molecular_graphics    'XP (Siemens, 1990)'
_computing_structure_refinement  SHELXS86
_computing_structure_solution    'SHELXS86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      298
_diffrn_measurement_device       'Syntex P4 four-circle'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  'highly oriented graphite crystal'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.016
_diffrn_reflns_limit_h_max       6
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       11
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            2090
_diffrn_reflns_theta_max         25.0
_diffrn_reflns_theta_min         1.75
_diffrn_standards_decay_%        0.0001
_diffrn_standards_interval_time  97
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    5.015
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.876
_exptl_crystal_description       cube
_exptl_crystal_F_000             460
_exptl_crystal_size_max          0.2
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.49
_refine_diff_density_min         -0.62
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   1.18
_refine_ls_hydrogen_treatment
;H atoms positioned by idealized geometry. Riding model with fixed
isotropic displacement parameters.
;
_refine_ls_matrix_type           full
_refine_ls_number_parameters     217
_refine_ls_number_reflns         1560
_refine_ls_R_factor_obs          .0430
_refine_ls_shift/esd_max         0.002
_refine_ls_shift/esd_mean        0.010
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(F) + 0.0008F^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .0484
_reflns_number_observed          1229
_reflns_number_total             1560
_reflns_observed_criterion       F>4.0\s(F)
_cod_data_source_file            pa1224.cif
_cod_data_source_block           II
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'w = 1/[\s^2^(F) + 0.0008F^2^]'
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^(F) +
0.0008F^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        832.1(2)
_cod_database_code               2005418