The self-assembly and spontaneous resolution of a hydrogen-bonded helix
Norsten, Tyler B.; McDonald, Robert; Branda, Neil R.; Chemical Communications  (1999) 719–; doi:10.1039/a808638i

data_7110406
_publ_section_title
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 The self-assembly and spontaneous resolution of a hydrogen-bonded helix
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_journal_issue                   8
_journal_name_full               'Chemical Communications'
_journal_page_first              719
_journal_paper_doi               10.1039/a808638i
_journal_year                    1999
_chemical_formula_sum            'C9 H8 N2 S'
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_symmetry_cell_setting           orthorhombic
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_symmetry_space_group_name_H-M   'P b c a'
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_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
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_cell_length_a                   7.3510(2)
_cell_length_b                   13.8734(4)
_cell_length_c                   16.4273(4)
_cell_measurement_reflns_used    44
_cell_measurement_temperature    213(2)
_cell_measurement_theta_max      29.33
_cell_measurement_theta_min      26.60
_cell_volume                     1675.31(8)
_computing_cell_refinement       'Siemens XSCANS'
_computing_data_collection       'Siemens XSCANS'
_computing_data_reduction        'Siemens SHELXTL'
_computing_molecular_graphics    'Siemens SHELXTL'
_computing_publication_material  'Siemens SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      213(2)
_diffrn_measurement_device       'Siemens P4'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus rotating anode'
_diffrn_radiation_type           CuKa
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_diffrn_reflns_limit_l_min       -17
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_diffrn_reflns_theta_min         5.39
_diffrn_standards_interval_count 297
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.927
_exptl_absorpt_correction_T_max  .3103
_exptl_absorpt_correction_T_min  .1761
_exptl_absorpt_correction_type   empirical
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_refine_diff_density_max         .187
_refine_diff_density_min         -.250
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_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[s^2^(Fo^2^)+( 0.0237P)^2^+0.2820P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1019
_refine_ls_wR_factor_obs         0.0990
_reflns_number_observed          1038
_reflns_number_total             1113
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            808638isup1.cif
_cod_data_source_block           nrb9804
_cod_depositor_comments
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The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Orthorhombic' changed to
'orthorhombic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 1891 2012-01-12 08:04:46Z andrius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w=1/[s^2^(Fo^2^)+(
0.0237P)^2^+0.2820P] 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^)+( 0.0237P)^2^+0.2820P] 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_original_sg_symbol_H-M      Pbca
_cod_database_code               7110406