New bi(tetrathiafulvalenyl) derivatives and their radical cations: synthetic and X-ray structural studies
John, Derek E.; Moore, Adrian J.; Bryce, Martin R.; Batsanov, Andrei S.; Leech, Michael A.; Howard, Judith A. K.; Journal of Materials Chemistry 10 (2000) 1273–; doi:10.1039/b000790k

data_7203968
_publ_section_title
;
 New bi(tetrathiafulvalenyl) derivatives and their radical cations:
 synthetic and X-ray structural studies
;
_journal_issue                   6
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              1273
_journal_paper_doi               10.1039/b000790k
_journal_volume                  10
_journal_year                    2000
_chemical_formula_moiety         'C18 H14 S12 1+, Cl O4 1-'
_chemical_formula_sum            'C18 H14 Cl O4 S12'
_chemical_formula_weight         714.46
_chemical_name_systematic
; 4-bis(5-methyl-4',5'-ethylenedithiotetrathiafulvalenyl)
 perchlorate 
;
_space_group_IT_number           18
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  'P 2 2ab'
_symmetry_space_group_name_H-M   'P 21 21 2'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   11.074(3)
_cell_length_b                   24.139(7)
_cell_length_c                   4.876(2)
_cell_measurement_reflns_used    21
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      23.6
_cell_measurement_theta_min      8.2
_cell_volume                     1303.4(7)
_computing_cell_refinement       MSC/AFC
_computing_data_collection       MSC/AFC
_computing_data_reduction        TEXSAN
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SHELXS-86 (Sheldrick, 1990)'
_diffrn_ambient_temperature      150(2)
_diffrn_measurement_device       'Rigaku AFC6S 4-circle diffractometer'
_diffrn_measurement_method       '2\q/\w scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0609
_diffrn_reflns_av_sigmaI/netI    0.0822
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -1
_diffrn_reflns_number            1429
_diffrn_reflns_theta_max         74.90
_diffrn_reflns_theta_min         3.66
_diffrn_standards_decay_%        0
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    10.545
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.5506
_exptl_absorpt_correction_type   psi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.820
_exptl_crystal_description       plate
_exptl_crystal_F_000             726
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.08
_exptl_crystal_size_min          0.02
_refine_diff_density_max         1.518
_refine_diff_density_min         -.936
_refine_diff_density_rms         .232
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   -0.04(24)
_refine_ls_extinction_method     none
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_refine_ls_goodness_of_fit_obs   1.098
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1277
_refine_ls_number_restraints     0
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_refine_ls_restrained_S_obs      1.098
_refine_ls_R_factor_all          0.1737
_refine_ls_R_factor_obs          0.1276
_refine_ls_shift/esd_max         0.000
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.2335P)^2^+23.2910P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.4067
_refine_ls_wR_factor_obs         0.3278
_reflns_number_observed          893
_reflns_number_total             1288
_reflns_observed_criterion       >2sigma(I)
_cod_data_source_file            b000790k.txt
_cod_data_source_block           8.ClO4
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Orthorhombic' changed to 'orthorhombic'
according to '/home/adriana/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 1555 2011-01-17 13:19:09Z saulius 

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.2335P)^2^+23.2910P] 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^)+(0.2335P)^2^+23.2910P] 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      P2(1)2(1)2
_cod_database_code               7203968