Hydrogen-Bond Architectures of Protonated 4,4′-Biimidazolium Derivatives and Oligo(imidazolium)s in Charge-Transfer Salts with Tetracyanoquinodimethane
Murata, Tsuyoshi; Morita, Yasushi; Yakiyama, Yumi; Yamamoto, Yosuke; Yamada, Satoru; Nishimura, Yoshie; Nakasuji, Kazuhiro; Crystal Growth & Design 8 (2008) 3058–; doi:10.1021/cg800202n

data_4503651
_publ_section_title
;
 Hydrogen-Bond Architectures of Protonated 4,4&#x2032;-Biimidazolium
 Derivatives and Oligo(imidazolium)s in Charge-Transfer Salts with
 Tetracyanoquinodimethane
;
_journal_issue                   8
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              3058
_journal_paper_doi               10.1021/cg800202n
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety         'C18 H12 N4, C12 H4 N4, C1 H4 O1'
_chemical_formula_sum            'C56 H36 N16 O2'
_chemical_formula_weight         965.01
_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'
_cell_angle_alpha                91.08(2)
_cell_angle_beta                 95.86(2)
_cell_angle_gamma                106.24(2)
_cell_formula_units_Z            1
_cell_length_a                   7.638(3)
_cell_length_b                   9.774(5)
_cell_length_c                   17.002(6)
_cell_measurement_reflns_used    2133
_cell_measurement_temperature    200.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.5
_cell_volume                     1210.8(9)
_computing_cell_refinement       CRYSTALCLEAR
_computing_data_collection       CRYSTALCLEAR
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SHELXS86
_diffrn_detector_area_resol_mean 14.63
_diffrn_measured_fraction_theta_full 0.9628
_diffrn_measured_fraction_theta_max 0.9628
_diffrn_measurement_device_type  'Rigaku/MSC Mercury CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.026
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            11437
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.086
_exptl_absorpt_correction_T_max  0.991
_exptl_absorpt_correction_T_min  0.991
_exptl_absorpt_correction_type
;Multi-scan 
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            black
_exptl_crystal_density_diffrn    1.323
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Block
_exptl_crystal_size_max          0.800
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.19
_refine_diff_density_min         -0.29
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.117
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     334
_refine_ls_number_reflns         2747
_refine_ls_R_factor_gt           0.0451
_refine_ls_shift/su_max          0.0003
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.03000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1007
_reflns_number_gt                2747
_reflns_number_total             5309
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg800202n-file002.cif
_cod_data_source_block           3b
_cod_depositor_comments
;
The following automatic conversions were performed:
data name '_geom_hbond_site_distance_dh' replaced with
'_geom_hbond_distance_DH' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_hbond_site_distance_ha' replaced with
'_geom_hbond_distance_HA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

data
name '_geom_hbond_site_distance_da' replaced with
'_geom_hbond_distance_DA' as specified in the replacement file
'/home/antanas/src/cod-tools/trunk/data/replacement-values/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 5005 2017-03-03 11:38:54Z antanas 
;
_cod_original_cell_volume        1210.7(9)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C56 H36 N16 O2 '
_cod_database_code               4503651