Structure of (BEDT-TTF)~2~N(CN)~2~
Bu, X.; Coppens, P.; Lederle, B.; Naughton, M. J.; Acta Crystallographica Section C 48 (1992) 1560–1561; doi:10.1107/S0108270192005262

data_2000728
_publ_section_title
;
 Structure of (BEDT-TTF)~2~N(CN)~2~
;
_journal_issue                   8
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1560
_journal_page_last               1561
_journal_paper_doi               10.1107/S0108270192005262
_journal_volume                  48
_journal_year                    1992
_chemical_formula_moiety         '2(C10 H8 S8), C2 N3'
_chemical_formula_structural     '2(C10 H8 S8) (N3 C2 )'
_chemical_formula_sum            'C22 H16 N3 S16'
_chemical_formula_weight         835.4
_chemical_name_systematic
;
Di[3,4;3',4'-bis(ethylenedithio)-2,2',5,5'-tetrathiafulvalenium]
Dicyanamide
;
_space_group_IT_number           54
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-P 2a 2ac'
_symmetry_space_group_name_H-M   'P c c a'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   14.7440(10)
_cell_length_b                   6.676(2)
_cell_length_c                   32.151(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      16
_cell_measurement_theta_min      8
_cell_volume                     3164.7(10)
_computing_data_collection       'Enraf-Nonius CAD4 Software'
_computing_data_reduction        'Enraf-Nonius SDP'
_computing_molecular_graphics    'Nicolet X-ray products'
_computing_publication_material  'Enraf-Nonius SDP'
_computing_structure_refinement  'Enraf-Nonius SDP'
_computing_structure_solution    'Enraf-Nonius SDP'
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       \q/2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Mo Tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            4963
_diffrn_reflns_theta_max         30
_diffrn_reflns_theta_min         2
_diffrn_standards_decay_%        0.4
_diffrn_standards_interval_time  300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    1.074
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.75
_exptl_crystal_description       needle
_exptl_crystal_F_000             1700
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.075
_exptl_crystal_size_min          0.03
_refine_diff_density_max         .59
_refine_diff_density_min         -.55
_refine_ls_abs_structure_details
;
;
_refine_ls_goodness_of_fit_obs   5.05
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     136
_refine_ls_number_reflns         655
_refine_ls_number_restraints     0
_refine_ls_R_factor_obs          0.077
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme
;
     w=1/\s^2^(F);
     \s(F)=\s(F^2^)/2F;
     \s(F^2^)=[\s^2^~counting~+(0.02|F|^2^)^2^]^1/2^
;
_refine_ls_wR_factor_obs         0.125
_reflns_number_observed          655
_reflns_number_total             4963
_reflns_observed_criterion       I>3\s(I)
_cod_data_source_file            cr1001.cif
_cod_data_source_block           cr1001a
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-01-12

 Adding proper _atom_site_type_symbol and _atom_site_aniso_type_symbol data
 item values instead of the placeholder ones ('?').

 Antanas Vaitkus,
 2017-01-12

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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 

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 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_cell_volume        3165.0(10)
_cod_original_sg_symbol_H-M      'P 21/c 2/c 2/a'
_cod_database_code               2000728