Preferred conformations in the solid state of some α-(<i>p</i>-phenylsulfinyl)-<i>p</i>-substituted acetophenones
Olivato, Paulo R.; Guerrero, Sandra A.; Zukerman-Schpector, J.; Acta Crystallographica Section B 56 (2000) 112–117; doi:10.1107/S0108768199008599

data_2101991
_publ_section_title
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 Preferred conformations in the solid state of some
 \a-(<i>p</i>-phenylsulfinyl)-<i>p</i>-substituted acetophenones
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_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section B'
_journal_page_first              112
_journal_page_last               117
_journal_paper_doi               10.1107/S0108768199008599
_journal_volume                  56
_journal_year                    2000
_chemical_formula_moiety         'C15 H13 N1 O5 S1'
_chemical_formula_sum            'C15 H13 N O5 S'
_chemical_formula_weight         319.32
_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                85.250(10)
_cell_angle_beta                 79.560(10)
_cell_angle_gamma                75.390(10)
_cell_formula_units_Z            2
_cell_length_a                   6.7468(8)
_cell_length_b                   7.4303(7)
_cell_length_c                   15.201(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      17.23
_cell_measurement_theta_min      8.12
_cell_volume                     724.64(15)
_computing_cell_refinement       'CAD4 Software (Enraf-Nonius,1989)'
_computing_data_collection       'CAD4 Software (Enraf-Nonius,1989)'
_computing_data_reduction        'MolEN (Fair, 1990)'
_computing_molecular_graphics    'ZORTEP (Zsolnai, 1995)'
_computing_publication_material
'SHELXL-97 (Sheldrick, 1997) and PARST95 (Nardelli, 1995)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \w/2\q
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_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0097
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       0
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_diffrn_reflns_theta_max         26.29
_diffrn_standards_decay_%        -1.1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .247
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
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_exptl_crystal_size_mid          .15
_exptl_crystal_size_min          .10
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_refine_diff_density_min         -.318
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_refine_ls_shift/su_max          .001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0648)^2^+0.2154P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         .1236
_refine_ls_wR_factor_ref         .1129
_reflns_number_gt                2503
_reflns_number_total             2930
_reflns_threshold_expression     F^2^>2\sF^2^
_cod_data_source_file            na0095.cif
_cod_data_source_block           3
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0648)^2^+0.2154P] 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^)+(0.0648)^2^+0.2154P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2101991
_cod_database_fobs_code          2101991