A stable and flexible dianion: 2­dicyanomethylene­1,1,3,4,5,5­hexacyanopentenediide (DHCP2−), and its complex formation
Saito, Gunzi; Sekizaki, Shuichi; Konsha, Akihiko; Yamochi, Hideki; Matsumoto, Kiyoshi; Kusunoki, Masami; Sakaguchi, Ken-ichi; Journal of Materials Chemistry 11 (2001) 364–; doi:10.1039/b006426m

data_7204025
_publ_section_title
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 A stable and flexible dianion:
 2&#x00AD;dicyanomethylene&#x00AD;1,1,3,4,5,5&#x00AD;hexacyanopentenediide
 (DHCP2&#x2212;), and its complex formation
;
_journal_issue                   2
_journal_name_full               'Journal of Materials Chemistry'
_journal_page_first              364
_journal_paper_doi               10.1039/b006426m
_journal_volume                  11
_journal_year                    2001
_chemical_compound_source        'Local laboratory'
_chemical_formula_moiety
'2(C10 H8 S8 1+),2(C10 H8 S8), C14 N8 2-, 2(C4 H8 O)'
_chemical_formula_sum            'C62 H48 N8 O2 S32'
_chemical_formula_weight         1963.23
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                99.92(3)
_cell_angle_beta                 105.22(5)
_cell_angle_gamma                77.02(5)
_cell_formula_units_Z            2
_cell_length_a                   15.365(7)
_cell_length_b                   21.369(9)
_cell_length_c                   12.961(5)
_cell_measurement_temperature    293(2)
_cell_volume                     3972(3)
_computing_cell_refinement       'Rigaku MSC/AFC diffractometer software'
_computing_data_collection       'Rigaku MSC/AFC diffractometer software'
_computing_molecular_graphics    'ORTEP (Johnson, 1965)'
_computing_structure_refinement  'SHELXL-93 (Sheldrick, 1993)'
_computing_structure_solution    'SIR-92 for Crystan6.3.3 (MacScience, 1995)'
_diffrn_ambient_temperature      293(2)
_diffrn_measurement_device       'Rigaku AFC-5'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0102
_diffrn_reflns_av_sigmaI/netI    0.0915
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -2
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            7660
_diffrn_reflns_theta_max         20.50
_diffrn_reflns_theta_min         2.01
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.906
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_meas      1.639
_exptl_crystal_density_method    'flotation in mixture of CHCl3 and CCl4'
_exptl_crystal_description       needle
_exptl_crystal_F_000             2008
_refine_diff_density_max         0.411
_refine_diff_density_min         -0.412
_refine_diff_density_rms         0.096
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_all   1.082
_refine_ls_goodness_of_fit_obs   1.195
_refine_ls_hydrogen_treatment    noref
_refine_ls_matrix_type           full
_refine_ls_number_parameters     937
_refine_ls_number_reflns         4946
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      5.508
_refine_ls_restrained_S_obs      1.195
_refine_ls_R_factor_all          0.1423
_refine_ls_R_factor_obs          0.0603
_refine_ls_shift/esd_max         0.073
_refine_ls_shift/esd_mean        0.002
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.1287P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         1.1870
_refine_ls_wR_factor_obs         0.1764
_reflns_number_observed          3806
_reflns_number_total             7109
_reflns_observed_criterion       >sigma(F)
_cod_data_source_file            b006426m.txt
_cod_data_source_block           ET2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Triclinic' changed to 'triclinic'
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:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.1287P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' 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^(Fo^2^)+(0.1287P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_database_code               7204025