Crown-annelated 9,10-bis(1,3-dithiol-2-ylidene)-9,10-dihydroanthracene derivatives: a new efficient transducer in the electrochemical and spectroscopic monitoring of metal complexation
Bryce, Martin R.; Batsanov, Andrei S.; Finn, Terry; Hansen, Thomas K.; Howard, Judith A. K.; Kamenjicki, Marta; Lednev, Igor K.; Asher, Sanford A.; Chemical Communications  (2000) 295–; doi:10.1039/a908716h

data_7110784
_publ_section_title
;
 Crown-annelated 9,10-bis(1,3-dithiol-2-ylidene)-9,10-dihydroanthracene
 derivatives: a new efficient transducer in the electrochemical and
 spectroscopic monitoring of metal complexation
;
_journal_issue                   4
_journal_name_full               'Chemical Communications'
_journal_page_first              295
_journal_paper_doi               10.1039/a908716h
_journal_year                    2000
_chemical_formula_moiety         'C32 H34 O4 S6, C H2 Cl2'
_chemical_formula_sum            'C33 H36 Cl2 O4 S6'
_chemical_formula_weight         759.88
_chemical_melting_point          497.1(10)
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                104.928(4)
_cell_angle_beta                 97.021(5)
_cell_angle_gamma                106.602(4)
_cell_formula_units_Z            2
_cell_length_a                   11.891(2)
_cell_length_b                   12.546(1)
_cell_length_c                   12.691(2)
_cell_measurement_reflns_used    413
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      26
_cell_measurement_theta_min      7
_cell_volume                     1713.5(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measurement_device       'SMART 1K CCD area detector'
_diffrn_measurement_method       '\w scans'
_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  0.0251
_diffrn_reflns_av_sigmaI/netI    0.0263
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            9437
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.70
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_number         'not measured'
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  0.9340
_exptl_absorpt_correction_T_min  0.8714
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_description       rhomb
_exptl_crystal_F_000             792
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.15
_refine_diff_density_max         0.428
_refine_diff_density_min         -0.293
_refine_diff_density_rms         0.064
_refine_ls_extinction_coef       0.0023(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   1.176
_refine_ls_goodness_of_fit_obs   1.125
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     551
_refine_ls_number_reflns         7080
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.259
_refine_ls_restrained_S_obs      1.125
_refine_ls_R_factor_all          0.0476
_refine_ls_R_factor_obs          0.0370
_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^)+(0.0133P)^2^+2.5069P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0889
_refine_ls_wR_factor_obs         0.0737
_reflns_number_observed          6205
_reflns_number_total             7137
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a908716hsup1.cif
_cod_data_source_block           8.CH2Cl2
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value '223-225 deg.C' was changed to
'497.1(10)' - it was converted from degrees Celsius(C) to Kelvins(K),
the average value was taken and precision was
estimated.

'_symmetry_cell_setting' value 'Triclinic' changed to
'triclinic' according to
/home/saulius/struct/CIF-dictionaries/cif_core.dic dictionary named
'cif_core.dic' version 2.4.2 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^)+(0.0133P)^2^+2.5069P] 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^)+(0.0133P)^2^+2.5069P] 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        1713.5(2)
_cod_database_code               7110784