Ditopic complex formation of the crown-containing 2-styrylbenzothiazole
Fedorov, Yu. V.; Fedorova, O. A.; Andryukhina, E. N.; Gromov, S. P.; Alfimov, M. V.; Kuzmina, L. G.; Churakov, A. V.; Howard, J. A. K.; Aaron, J.-J.; New Journal of Chemistry 27 (2003) 280–; doi:10.1039/b205305e

data_7050400
_publ_section_title
;
 Ditopic complex formation of the crown-containing
 2-styrylbenzothiazole
;
_journal_issue                   2
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              280
_journal_paper_doi               10.1039/b205305e
_journal_volume                  27
_journal_year                    2003
_chemical_formula_sum            'C25 H28 Ag2 N4 O11 S'
_chemical_formula_weight         808.31
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                88.270(3)
_cell_angle_beta                 81.119(3)
_cell_angle_gamma                76.369(3)
_cell_formula_units_Z            2
_cell_length_a                   9.4310(5)
_cell_length_b                   11.6540(6)
_cell_length_c                   13.4464(7)
_cell_measurement_temperature    102(2)
_cell_volume                     1419.00(13)
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      102.0(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  0.0797
_diffrn_reflns_av_sigmaI/netI    0.1091
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            16240
_diffrn_reflns_theta_max         28.50
_diffrn_reflns_theta_min         1.53
_exptl_absorpt_coefficient_mu    1.521
_exptl_absorpt_correction_T_max  0.84117
_exptl_absorpt_correction_T_min  0.74396
_exptl_absorpt_correction_type   empirical
_exptl_crystal_density_diffrn    1.892
_exptl_crystal_F_000             808
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.08
_refine_diff_density_max         1.120
_refine_diff_density_min         -0.658
_refine_diff_density_rms         0.155
_refine_ls_extinction_coef       0.0000(3)
_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   1.011
_refine_ls_goodness_of_fit_obs   1.116
_refine_ls_matrix_type           full
_refine_ls_number_parameters     401
_refine_ls_number_reflns         6259
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_restrained_S_obs      1.116
_refine_ls_R_factor_all          0.1080
_refine_ls_R_factor_obs          0.0550
_refine_ls_shift/esd_max         -2.141
_refine_ls_shift/esd_mean        0.005
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0475P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1278
_refine_ls_wR_factor_obs         0.1062
_reflns_number_observed          4419
_reflns_number_total             7139
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b205305e.txt
_cod_data_source_block           abs
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'Empirical' changed to
'empirical' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0475P)^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^)+(0.0475P)^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 
;
_cod_original_sg_symbol_H-M      P-1
_cod_database_code               7050400