Isotopically Substituted Bis(ethylenedithio)tetrathiafulvalene at 15K by Time-of-Flight Neutron Diffraction
Dianna M. Young; Arthur J. Schultz; Aravinda M. Kini; Jack M. Williams; Acta Crystallographica Section C 53 (1997) 961–963; doi:10.1107/S0108270197003077

data_2006287
_publ_section_title
;
 Isotopically Substituted Bis(ethylenedithio)tetrathiafulvalene at 15K
 by Time-of-Flight Neutron Diffraction
;
_journal_issue                   7
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              961
_journal_page_last               963
_journal_paper_doi               10.1107/S0108270197003077
_journal_volume                  53
_journal_year                    1997
_chemical_formula_sum            'C10 D8 S8'
_chemical_formula_weight         412.6
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_type_scat_source           'Sears (1986)'
_cell_angle_alpha                90
_cell_angle_beta                 94.281(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   6.6610(10)
_cell_length_b                   13.652(2)
_cell_length_c                   15.613(2)
_cell_measurement_reflns_used    1941
_cell_measurement_temperature    15
_cell_volume                     1415.8(3)
_diffrn_ambient_temperature      15
_diffrn_measurement_device       'IPNS single crystal'
_diffrn_measurement_method       'time of flight'
_diffrn_radiation_probe          neutron
_diffrn_radiation_type           'Pulsed neutron'
_diffrn_radiation_wavelength     0.7-4.2
_diffrn_reflns_av_R_equivalents  'not applicable'
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -11
_diffrn_reflns_number            19444
_diffrn_standards_decay_%        'not applicable'
_diffrn_standards_interval_count 'not applicable'
_diffrn_standards_interval_time  'not applicable'
_diffrn_standards_number         'not applicable'
_exptl_absorpt_coefficient_mu    '0.0355 + 0.00052(\l)'
_exptl_absorpt_correction_T_max  0.9961
_exptl_absorpt_correction_T_min  0.9960
_exptl_absorpt_correction_type   spherical
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.93
_exptl_crystal_density_method    none
_exptl_crystal_description       rectangular
_exptl_crystal_size_max          3.5
_exptl_crystal_size_mid          1.5
_exptl_crystal_size_min          1
_refine_diff_density_max         'equivalent to 1% of an S atom'
_refine_diff_density_min         'equivalent to 1% of an S atom'
_refine_ls_extinction_coef       '0.91(2) x 10^4^'
_refine_ls_extinction_method     'Becker & Coppens (1974) Type I'
_refine_ls_goodness_of_fit_obs   1.2
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     274
_refine_ls_number_reflns         4571
_refine_ls_R_factor_obs          .062
_refine_ls_shift/esd_max         0.02
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F^2^/[\s^2^(F^2^) + (0.04F^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         .058
_reflns_number_observed          5405
_reflns_number_total             9580
_reflns_observed_criterion       F>3\s(F)
_cod_data_source_file            br1170.cif
_cod_data_source_block           1
_cod_depositor_comments
;
 Changing the _atom_site_occupancy data item value from '?' to '1'
 for all fully occupied atom sites.

 Antanas Vaitkus,
 2017-02-13

The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value '4F^2^/[\s^2^(F^2^) +
(0.04F^2^)^2^]' was changed to 'calc'. New tag
'_refine_ls_weighting_details' was created. The value of the new tag
was set to 'w = 4F^2^/[\s^2^(F^2^) + (0.04F^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1416.0(10)
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               2006287