#------------------------------------------------------------------------------
#$Date: 2015-01-27 21:58:39 +0200 (Tue, 27 Jan 2015) $
#$Revision: 130149 $
#$URL: svn://www.crystallography.net/cod/cif/4/02/00/4020083.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4020083
loop_
_publ_author_name
'Yasushi Morita'
'Tsuyoshi Murata'
'Kozo Fukui'
'Satoru Yamada'
'Kazunobu Sato'
'Daisuke Shiomi'
'Takeji Takui'
'Hiroshi Kitagawa'
'Hideki Yamochi'
'Gunzi Saito'
'Kazuhiro Nakasuji'
_publ_section_title
;
Hydrogen-Bonded Networks in Organic Conductors: Crystal Structures
and Electronic Properties of Charge-Transfer Salts of
Tetracyanoquinodimethane with 4,4'-Biimidazolium having Multi
Protonated States
;
_journal_name_full               'Journal of Organic Chemistry'
_journal_page_first              2739
_journal_page_last               2744
_journal_paper_doi               10.1021/jo047768c
_journal_volume                  70
_journal_year                    2005
_chemical_formula_moiety         'C6 H8 N4 2+, C12 H4 N4 1-, C12 H4 N4, H2 O'
_chemical_formula_sum            'C42 H24 N16 O2'
_chemical_formula_weight         784.77
_chemical_name_common            (4,4'-H₄Bim)(TCNQ)₃(H₂O)₂
_chemical_name_systematic
;
 Di-protonated 4,4'-Biimidazolium tetracyanoquinodimethide complex
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_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                92.422(8)
_cell_angle_beta                 96.659(10)
_cell_angle_gamma                90.102(5)
_cell_formula_units_Z            1
_cell_length_a                   7.0007(9)
_cell_length_b                   11.1965(15)
_cell_length_c                   11.5453(17)
_cell_measurement_reflns_used    1832
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.6
_cell_volume                     898.0(2)
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 10.00
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       ω
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.0478
_diffrn_reflns_av_sigmaI/netI    0.0612
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            6255
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         3.44
_diffrn_standards_decay_%        ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_number         ?
_exptl_absorpt_coefficient_mu    0.098
_exptl_absorpt_correction_T_max  0.990
_exptl_absorpt_correction_T_min  0.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.451
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       block
_exptl_crystal_F_000             404
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_ls_extinction_coef       0.0000
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     271
_refine_ls_number_reflns         3718
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.038
_refine_ls_R_factor_all          0.1137
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1320P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1797
_refine_ls_wR_factor_ref         0.2243
_reflns_number_gt                2186
_reflns_number_total             3718
_reflns_threshold_expression     >2sigma(I)
_cod_database_code               4020083
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
O1 O 0.8217(3) 0.47206(18) 0.5676(2) 0.0374(6) Uani 1 1 d . . .
N1 N -0.0339(3) 0.2576(2) 0.5122(2) 0.0322(6) Uani 1 1 d . . .
N2 N 0.1606(3) 0.1235(2) 0.4626(2) 0.0269(6) Uani 1 1 d . . .
N3 N 0.4957(4) 0.6172(3) 0.6315(2) 0.0394(7) Uani 1 1 d . . .
N4 N -0.0241(3) 0.6103(2) 0.7885(3) 0.0390(7) Uani 1 1 d . . .
N5 N 1.0225(3) 1.0422(3) 1.2038(2) 0.0366(7) Uani 1 1 d . . .
N6 N 0.4818(3) 1.0326(2) 1.3572(2) 0.0322(6) Uani 1 1 d . . .
N7 N 0.5106(4) 0.2817(2) 0.6455(2) 0.0368(6) Uani 1 1 d . . .
N8 N -0.0253(3) 0.2873(3) 0.8036(3) 0.0397(7) Uani 1 1 d . . .
C1 C 0.1321(4) 0.2396(3) 0.4711(3) 0.0311(7) Uani 1 1 d . . .
C2 C -0.1165(4) 0.1493(3) 0.5316(3) 0.0316(7) Uani 1 1 d . . .
C3 C 0.0056(4) 0.0641(2) 0.4997(2) 0.0244(6) Uani 1 1 d . . .
C4 C 0.4195(4) 0.6530(2) 0.7090(3) 0.0269(6) Uani 1 1 d . . .
C5 C 0.1282(4) 0.6493(2) 0.7964(2) 0.0254(6) Uani 1 1 d . . .
C6 C 0.3205(4) 0.6924(2) 0.8025(3) 0.0255(6) Uani 1 1 d . . .
C7 C 0.8649(4) 1.0112(3) 1.1949(2) 0.0263(6) Uani 1 1 d . . .
C8 C 0.5660(4) 1.0071(2) 1.2808(2) 0.0246(6) Uani 1 1 d . . .
C9 C 0.6684(3) 0.9738(2) 1.1854(2) 0.0222(6) Uani 1 1 d . . .
C10 C 0.4055(4) 0.7662(2) 0.8958(2) 0.0231(6) Uani 1 1 d . . .
C11 C 0.6020(4) 0.8040(2) 0.9014(2) 0.0236(6) Uani 1 1 d . . .
C12 C 0.3029(3) 0.8010(2) 0.9900(3) 0.0228(6) Uani 1 1 d . . .
C13 C 0.5824(3) 0.9051(2) 1.0892(2) 0.0201(6) Uani 1 1 d . . .
C14 C 0.6853(3) 0.8714(2) 0.9940(2) 0.0222(6) Uani 1 1 d . . .
C15 C 0.3850(3) 0.8682(2) 1.0822(2) 0.0218(6) Uani 1 1 d . . .
C16 C 0.4294(4) 0.3158(3) 0.7209(3) 0.0261(6) Uani 1 1 d . . .
C17 C 0.1308(4) 0.3179(3) 0.8089(3) 0.0278(6) Uani 1 1 d . . .
C18 C 0.3272(4) 0.3566(2) 0.8150(2) 0.0241(6) Uani 1 1 d . . .
C19 C 0.4121(3) 0.4279(2) 0.9065(2) 0.0228(6) Uani 1 1 d . . .
C20 C 0.6102(4) 0.4659(2) 0.9094(2) 0.0244(6) Uani 1 1 d . . .
C21 C 0.3080(4) 0.4651(3) 1.0008(3) 0.0255(6) Uani 1 1 d . . .
H1 H -0.0894 0.3343 0.5264 0.040 Uiso 1 1 d . . .
H2 H 0.2710 0.0853 0.4359 0.033 Uiso 1 1 d . . .
H3 H 0.2176 0.3007 0.4510 0.039 Uiso 1 1 d . . .
H4 H -0.2370 0.1365 0.5615 0.039 Uiso 1 1 d . . .
H5 H 0.6724 0.7797 0.8392 0.033 Uiso 1 1 d . . .
H6 H 0.1650 0.7748 0.9867 0.031 Uiso 1 1 d . . .
H7 H 0.8244 0.8987 0.9935 0.028 Uiso 1 1 d . . .
H8 H 0.3126 0.8849 1.1471 0.026 Uiso 1 1 d . . .
H9 H 0.6821 0.4388 0.8473 0.027 Uiso 1 1 d . . .
H10 H 0.1786 0.4364 0.9977 0.050 Uiso 1 1 d . . .
H11 H 0.6912 0.4840 0.5374 0.042 Uiso 1 1 d . . .
H12 H 0.8653 0.5111 0.6356 0.042 Uiso 1 1 d . . .
