Photochromic heteroaromatic thiofulgides and dimethoxybutanoic acid lactones
Badland, Matthew; Cleeves, Alison; Heller, Harry G.; Hughes, David S.; Hursthouse, Michael B.; Chemical Communications  (2000) 1567–; doi:10.1039/b002033h

data_7110927
_publ_section_title
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 Photochromic heteroaromatic thiofulgides and dimethoxybutanoic acid
 lactones
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_journal_issue                   17
_journal_name_full               'Chemical Communications'
_journal_page_first              1567
_journal_paper_doi               10.1039/b002033h
_journal_year                    2000
_chemical_formula_sum            'C19 H20 O3 S'
_chemical_formula_weight         328.41
_space_group_IT_number           14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 92.42(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   10.773(2)
_cell_length_b                   7.861(2)
_cell_length_c                   19.492(4)
_cell_measurement_temperature    293(2)
_cell_volume                     1649.2(6)
_computing_structure_refinement  'SHELXL-92 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.1522
_diffrn_reflns_av_sigmaI/netI    0.1332
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            6240
_diffrn_reflns_theta_max         25.00
_diffrn_reflns_theta_min         2.09
_exptl_absorpt_coefficient_mu    0.209
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_F_000             696
_refine_diff_density_max         0.404
_refine_diff_density_min         -0.333
_refine_diff_density_rms         0.091
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   0.836
_refine_ls_goodness_of_fit_obs   0.964
_refine_ls_matrix_type           full
_refine_ls_number_parameters     211
_refine_ls_number_reflns         2349
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.879
_refine_ls_restrained_S_obs      0.964
_refine_ls_R_factor_all          0.0686
_refine_ls_R_factor_obs          0.0517
_refine_ls_shift/esd_max         0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0441P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1179
_refine_ls_wR_factor_obs         0.1090
_reflns_number_observed          1723
_reflns_number_total             2350
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b002033hsup1.cif
_cod_data_source_block           s92
_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^)+(0.0441P)^2^+0.0000P] 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^)+(0.0441P)^2^+0.0000P] 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               7110927