2,2'-[2,3-Dihydro-2-(prop-2-enyl)-1<i>H</i>-isoindole-1,3-diylidene]bis(propanedinitrile)–tetrathiafulvalene (1/1), TCPI–TTF
Crean, Colm; Gallagher, John F.; Pratt, Albert C.; Acta Crystallographica Section C 58 (2002) o36–o38; doi:10.1107/S0108270101017632

data_2012459
_publ_section_title
;2,2'-[2,3-Dihydro-2-(prop-2-enyl)-1<i>H</i>-isoindole-1,3-diylidene]bis(propanedinitrile)--tetrathiafulvalene
 (1/1), TCPI--TTF
;
_journal_issue                   1
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o36
_journal_page_last               o38
_journal_paper_doi               10.1107/S0108270101017632
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C17 H9 N5, C6 H4 S4'
_chemical_formula_sum            'C23 H13 N5 S4'
_chemical_formula_weight         487.62
_chemical_melting_point          443
_chemical_name_common            TCPI-TTF
_chemical_name_systematic
;
2-[3-(1-cyano-2-nitriloethylidene)-2-prop-2-enyl-2,3-dihydro-
1H-isoindol-1-yliden]propanedinitrile tetrathiafulvalene (1:1)
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 94.608(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   7.3982(11)
_cell_length_b                   31.854(5)
_cell_length_c                   9.516(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    294.0(10)
_cell_measurement_theta_max      19.9
_cell_measurement_theta_min      5.5
_cell_volume                     2235.3(7)
_computing_cell_refinement       'XSCANS '
_computing_data_collection       'XSCANS (Siemens, 1994)'
_computing_data_reduction        'XSCANS '
_computing_molecular_graphics
'ORTEPIII (Burnett & Johnson, 1996), PLATON (Spek, 1998)'
_computing_publication_material
'SHELXL97 and WordPerfect macro PREP8 (Ferguson, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full .99
_diffrn_measured_fraction_theta_max .99
_diffrn_measurement_device       'Bruker AXS P4 diffractometer'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'X-ray tube'
_diffrn_radiation_type           'Molybdenum K\a'
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .018
_diffrn_reflns_av_sigmaI/netI    .021
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -1
_diffrn_reflns_limit_k_max       1
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            5764
_diffrn_reflns_theta_full        28.00
_diffrn_reflns_theta_max         28.0
_diffrn_reflns_theta_min         2.2
_diffrn_standards_decay_%        1
_diffrn_standards_interval_count 296
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    .447
_exptl_absorpt_correction_T_max  .860
_exptl_absorpt_correction_T_min  .806
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.449
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1000
_exptl_crystal_size_max          .50
_exptl_crystal_size_mid          .50
_exptl_crystal_size_min          .35
_refine_diff_density_max         .71
_refine_diff_density_min         -.38
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.09
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     289
_refine_ls_number_reflns         5366
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.09
_refine_ls_R_factor_all          .060
_refine_ls_R_factor_gt           .045
_refine_ls_shift/su_max          .001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0586P)^2^+0.6527P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          .110
_refine_ls_wR_factor_ref         .121
_reflns_number_gt                4247
_reflns_number_total             5366
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            sk1518.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
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 'Monoclinic' changed to 'monoclinic'
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 

The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               2012459
_cod_database_fobs_code          2012459