Supramolecular assemblies of photochromic benzodithia-18-crown-6 ethers in crystals, solutions, and monolayersElectronic supplementary information (ESI) available: crystal data, data collection, and structure solution and refinement parameters. See http://www.rsc.org/suppdata/nj/b1/b110630a/
Fedorova, Olga A.; Fedorov, Yuri V.; Vedernikov, Artem I.; Yescheulova, Olga V.; Gromov, Sergei P.; Alfimov, Michael V.; Kuz'mina, Lyudmila G.; Churakov, Andrei V.; Howard, Judith A. K.; Zaitsev, Sergei Yu.; Sergeeva, Tatyana I.; Möbius, Deitmar; New Journal of Chemistry 26 (2002) 543–; doi:10.1039/b110630a

data_7050791
_publ_section_title
;
 Supramolecular assemblies of photochromic benzodithia-18-crown-6
 ethers in crystals, solutions, and monolayersElectronic supplementary
 information (ESI) available: crystal data, data collection, and
 structure solution and refinement parameters. See
 http://www.rsc.org/suppdata/nj/b1/b110630a/
;
_journal_issue                   5
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              543
_journal_paper_doi               10.1039/b110630a
_journal_volume                  26
_journal_year                    2002
_chemical_formula_sum            'C26 H32 Cl N O8 S3'
_chemical_formula_weight         618.16
_chemical_name_systematic
; 
? 
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 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                 96.912(13)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   23.828(4)
_cell_length_b                   9.682(2)
_cell_length_c                   12.337(2)
_cell_measurement_temperature    293(2)
_cell_volume                     2825.5(9)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150.0(2)
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1529
_diffrn_reflns_av_sigmaI/netI    0.1040
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -30
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            17114
_diffrn_reflns_theta_max         25.50
_diffrn_reflns_theta_min         0.86
_exptl_absorpt_coefficient_mu    0.407
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_description       plate
_exptl_crystal_F_000             1296
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.32
_exptl_crystal_size_min          0.06
_refine_diff_density_max         1.623
_refine_diff_density_min         -0.647
_refine_diff_density_rms         0.101
_refine_ls_extinction_coef       0.0007(6)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_all   1.089
_refine_ls_goodness_of_fit_obs   1.171
_refine_ls_matrix_type           full
_refine_ls_number_parameters     364
_refine_ls_number_reflns         4392
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.428
_refine_ls_restrained_S_obs      1.171
_refine_ls_R_factor_all          0.1581
_refine_ls_R_factor_obs          0.0928
_refine_ls_shift/esd_max         -0.040
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0876P)^2^+12.7100P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.3337
_refine_ls_wR_factor_obs         0.2181
_reflns_number_observed          3314
_reflns_number_total             5250
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b110630a.txt
_cod_data_source_block           pc
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0876P)^2^+12.7100P] 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^)+(0.0876P)^2^+12.7100P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        2825.7(8)
_cod_original_sg_symbol_H-M      'P 2(1)/c'
_cod_database_code               7050791