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_7110783
_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_sum            'C27 H28 O5 S4'
_chemical_formula_weight         560.73
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           19
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2ac 2ab'
_symmetry_space_group_name_H-M   'P 21 21 21'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL
_cell_angle_alpha                90.00
_cell_angle_beta                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   7.600(1)
_cell_length_b                   18.395(1)
_cell_length_c                   18.566(4)
_cell_measurement_reflns_used    443
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      19
_cell_measurement_theta_min      12
_cell_volume                     2595.6(7)
_computing_cell_refinement       'SMART (Bruker, 1996)'
_computing_data_collection       'SMART (Bruker, 1996)'
_computing_data_reduction        'SAINT (Bruker, 1996)'
_computing_molecular_graphics    'SHELXTL 5/VMS (1995)'
_computing_publication_material  'SHELXTL 5/VMS (1995)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(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  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0305
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            10781
_diffrn_reflns_theta_max         26.37
_diffrn_reflns_theta_min         1.56
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 'not measured'
_diffrn_standards_number         'not measured'
_exptl_absorpt_coefficient_mu    0.404
_exptl_absorpt_correction_T_max  0.9808
_exptl_absorpt_correction_T_min  0.9276
_exptl_absorpt_correction_type   integration
_exptl_crystal_colour            'orange            '
_exptl_crystal_density_diffrn    1.435
_exptl_crystal_description       'prism             '
_exptl_crystal_F_000             1176
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.276
_refine_diff_density_min         -0.213
_refine_diff_density_rms         0.055
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.07(8)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.175
_refine_ls_goodness_of_fit_obs   1.146
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     418
_refine_ls_number_reflns         4219
_refine_ls_number_restraints     5
_refine_ls_restrained_S_all      1.225
_refine_ls_restrained_S_obs      1.147
_refine_ls_R_factor_all          0.0453
_refine_ls_R_factor_obs          0.0378
_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^)+(0.0110P)^2^+3.2496P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0827
_refine_ls_wR_factor_obs         0.0743
_reflns_number_observed          3920
_reflns_number_total             4235
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            a908716hsup1.cif
_cod_data_source_block           (6)
_cod_depositor_comments
;
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^)+(0.0110P)^2^+3.2496P] 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^)+(0.0110P)^2^+3.2496P] 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        2595.6(4)
_cod_original_sg_symbol_H-M      'P 21 21 21 '
_cod_database_code               7110783