Organic Metal (DIMET)~2~BF~4~
Saitoh, H.; Saito, K.; Itoh, H.; Mochiduki, T.; Kikuchi, K.; Ikemoto, I.; Acta Crystallographica Section C 51 (1995) 1656–1658; doi:10.1107/S0108270195001806

data_2003833
_publ_section_title
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 Organic Metal (DIMET)~2~BF~4~
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_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1656
_journal_page_last               1658
_journal_paper_doi               10.1107/S0108270195001806
_journal_volume                  51
_journal_year                    1995
_chemical_formula_moiety         '2(C10 H10 S6) 1+, B F4 1-'
_chemical_formula_sum            'C20 H20 B F4 S12'
_chemical_formula_weight         731.89
_chemical_name_systematic
;
2-(4,5-dimethyl-1,3-dithiol-2-ylidene)-5,6-dihydro-1,3-dithiolo[4,5-b]-1,4-
dithiin tetrafluoroborate (2:1)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                91.68(2)
_cell_angle_beta                 89.54(1)
_cell_angle_gamma                105.37(2)
_cell_formula_units_Z            2
_cell_length_a                   6.999(1)
_cell_length_b                   7.787(2)
_cell_length_c                   26.933(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293
_cell_measurement_theta_max      31
_cell_measurement_theta_min      29
_cell_volume                     1414.8(5)
_computing_molecular_graphics    'ORTEPII (Johnson, 1971)'
_computing_structure_refinement  'UNICSIII (Sakurai & Kobayashi, 1979)'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Rigaku AFC-M diffractometer'
_diffrn_measurement_method       2\q--\w
_diffrn_radiation_monochromator  'equatorial mounted graphite 002'
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71068
_diffrn_reflns_av_R_equivalents  0.0256
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            6828
_diffrn_reflns_theta_max         27.5
_diffrn_reflns_theta_min         1.5
_diffrn_standards_decay_%        1.8
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .9304
_exptl_absorpt_correction_T_max  0.889
_exptl_absorpt_correction_T_min  0.564
_exptl_absorpt_correction_type
'UNICSIII (Sakurai & Kobayashi, 1979) gaussian integration'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelike
_exptl_crystal_F_000             746
_exptl_crystal_size_max          0.63
_exptl_crystal_size_mid          0.63
_exptl_crystal_size_min          0.13
_refine_diff_density_max         1.03
_refine_diff_density_min         -0.78
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_obs   4.38
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           atomblock
_refine_ls_number_constraints    0
_refine_ls_number_parameters     399
_refine_ls_number_reflns         5695
_refine_ls_R_factor_obs          0.040
_refine_ls_shift/esd_max         0.001
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/(\s^2^(F)+0.00001F^2^)'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.043
_reflns_number_observed          5695
_reflns_number_total             6486
_reflns_observed_criterion       >3sigma(F)
_cod_data_source_file            oh1079.cif
_cod_data_source_block           dimet2bf4
_cod_depositor_comments
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The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc w =
1/(\s^2^(F)+0.00001F^2^)' 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^(F)+0.00001F^2^)'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
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_cod_database_code               2003833