Structure of anthracenediylidene-bis(1,3-dithiole)–tetracyanoquinodimethane–bis(cyanoformyl)phenyl-malononitrile ylide monohydrate: (Ext-TTF^2+^).TCNQ.(Y^{–^})~2~.(H~2~O)
Triki, S.; Ouahab, L.; Lorcy, D.; Robert, A.; Acta Crystallographica Section C 49 (1993) 1189–1192; doi:10.1107/S0108270192013283

data_2001634
_publ_section_title
;Structure of
 anthracenediylidene-bis(1,3-dithiole)--tetracyanoquinodimethane--bis(cyanoformyl)phenyl-malononitrile
 ylide monohydrate: (Ext-TTF^2+^).TCNQ.(Y^{--^})~2~.(H~2~O)
;
_journal_issue                   6
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1189
_journal_page_last               1192
_journal_paper_doi               10.1107/S0108270192013283
_journal_volume                  49
_journal_year                    1993
_chemical_formula_sum            'C58 H34 N10 O3 S6'
_chemical_formula_weight         1111.37
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_type_scat_source           IntTabIV
_cell_angle_alpha                72.66(3)
_cell_angle_beta                 72.12(2)
_cell_angle_gamma                73.40(3)
_cell_formula_units_Z            1
_cell_length_a                   10.500(2)
_cell_length_b                   11.110(3)
_cell_length_c                   12.776(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      26
_cell_measurement_theta_min      14
_cell_volume                     1322.6(6)
_diffrn_measurement_device       'Enraf-Nonius CAD-4'
_diffrn_measurement_method       \q-2\q
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.018
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            4931
_diffrn_reflns_theta_max         25
_diffrn_standards_decay_%        <1
_diffrn_standards_interval_time  60
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.3017
_exptl_absorpt_correction_T_max  1.195
_exptl_absorpt_correction_T_min  0.574
_exptl_absorpt_correction_type   'empirical (DIFABS; Walker & Stuart, 1983)'
_exptl_crystal_colour            Black
_exptl_crystal_density_diffrn    1.395
_exptl_crystal_description       Parallelepiped
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.3
_exptl_crystal_size_min          0.2
_refine_diff_density_max         0.361
_refine_diff_density_min         -0.094
_refine_ls_extinction_coef       8.575E-7
_refine_ls_extinction_method     |F|(1+gI~c~)^-1^
_refine_ls_goodness_of_fit_obs   1.769
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     353
_refine_ls_number_reflns         2919
_refine_ls_R_factor_obs          0.050
_refine_ls_shift/esd_max         0.01
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 4F~o~^2^/[\s(I)^2^+(0.06F~o~^2^)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_obs         0.066
_reflns_number_observed          2919
_reflns_number_total             4375
_reflns_observed_criterion       I>3\s
_cod_data_source_file            pa1032.cif
_cod_data_source_block           pa1032_structure_1_of_1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value
'4F~o~^2^/[\s(I)^2^+(0.06F~o~^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~o~^2^/[\s(I)^2^+(0.06F~o~^2^)^2^]'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1322.5
_cod_database_code               2001634