Novel building blocks for crystal engineering: the first synthesis of oligo(imidazole)sElectronic supplementary information (ESI) available: synthetic procedures and characterisation details for 2, 3, 4 and 5, and X-ray crystallographic data and packing views. See http://www.rsc.org/suppdata/p1/b2/b208777d/
Morita, Yasushi; Murata, Tsuyoshi; Yamada, Satoru; Tadokoro, Makoto; Ichimura, Akio; Nakasuji, Kazuhiro; Journal of the Chemical Society, Perkin Transactions 1  (2002) 2598–; doi:10.1039/b208777d

data_7204527
_publ_section_title
;
 Novel building blocks for crystal engineering: the first synthesis of
 oligo(imidazole)sElectronic supplementary information (ESI) available:
 synthetic procedures and characterisation details for 2, 3, 4 and 5,
 and X-ray crystallographic data and packing views. See
 http://www.rsc.org/suppdata/p1/b2/b208777d/
;
_journal_issue                   23
_journal_name_full
'Journal of the Chemical Society, Perkin Transactions 1'
_journal_page_first              2598
_journal_paper_doi               10.1039/b208777d
_journal_year                    2002
_chemical_formula_moiety         'C6 H6 N4,C6 H7 N4 1+, Cl 1-, H2 0 '
_chemical_formula_sum            'C18 H24 Cl2 N12 O2'
_chemical_formula_weight         511.37
_chemical_melting_point          ?
_chemical_name_common
'(4,4'-Biimidazole)-(4,4'-biimidazolium chloride)~2~ mixed complex'
_chemical_name_systematic
;
(4,4'-Biimidazole)-(4,4'-biimidazolium chloride)~2~dihydrate
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 111.514(7)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   23.445(3)
_cell_length_b                   6.949(3)
_cell_length_c                   15.974(2)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      30.0
_cell_measurement_theta_min      29.4
_cell_volume                     2421.2(11)
_computing_cell_refinement       'MSC/AFC Diffractometer Control'
_computing_data_collection       'MSC/AFC Diffractometer Control'
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_measured_fraction_theta_full 0.2479
_diffrn_measured_fraction_theta_max 0.2479
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.013
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            2325
_diffrn_reflns_theta_full        65.07
_diffrn_reflns_theta_max         65.07
_diffrn_standards_decay_%        0.59
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    2.572
_exptl_absorpt_correction_T_max  0.997
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_type   psi-scan
_exptl_absorpt_process_details   '(North, Phillips & Mathews, 1968)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.403
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             1064.00
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.84
_refine_diff_density_min         -0.27
_refine_ls_extinction_coef       0.05(1)
_refine_ls_extinction_method     'Zachariasen(1967) type 2 Gaussian isotropic'
_refine_ls_goodness_of_fit_ref   1.250
_refine_ls_hydrogen_treatment    refU
_refine_ls_number_parameters     167
_refine_ls_number_reflns         1654
_refine_ls_R_factor_gt           0.0563
_refine_ls_shift/su_max          0.0546
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details     'w = 1/[\s^2^(Fo) + 0.00681|Fo|^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1053
_reflns_number_gt                1654
_reflns_number_total             650
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            b208777d.txt
_cod_data_source_block           master_file_afc7*.xtl
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 1569 2011-02-09 13:29:24Z adriana 

The following automatic conversions were performed:
data name '_exptl_cryst_f_000' replaced with '_exptl_crystal_F_000'
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 4998 2017-03-02 13:24:31Z antanas 

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        2421(1)
_cod_original_formula_sum        'C18 H24 Cl2 N12 O2 '
_cod_database_code               7204527