Novel supramolecular synthon in crystal engineering: ionic complexes of 4,4'-bipyridine and 1,2-bis(2-pyridyl)ethylene with 2,5-dichloro-3,6-dihydroxy-1,4-benzoquinone
Zaman, Md. Badruz; Tomura, Masaaki; Yamashita, Yoshiro; Chemical Communications (Cambridge, United Kingdom)  (1999) 999–1000; doi:10.1039/a902305d

data_7110545
_publ_section_title
;
 Novel supramolecular synthon in crystal engineering: ionic complexes of
 4,4'-bipyridine and 1,2-bis(2-pyridyl)ethylene with
 2,5-dichloro-3,6-dihydroxy-1,4-benzoquinone
;
_journal_coden_ASTM              CHCOFS
_journal_issue                   11
_journal_name_full
;
 Chemical Communications (Cambridge, United Kingdom)
;
_journal_page_first              999
_journal_page_last               1000
_journal_paper_doi               10.1039/a902305d
_journal_year                    1999
_chemical_formula_moiety         'C12 H12 N2, C6 Cl2 O4'
_chemical_formula_sum            'C18 H12 Cl2 N2 O4'
_chemical_formula_weight         391.21
_chemical_melting_point          215
_chemical_name_systematic
; 
 complex of trans-1,2-bis(2-pyridyl)ethylene and 
 2,5-dichloro-3,6-dihydroxy-1,4-benzoquinone
;
_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   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                91.34(1)
_cell_angle_beta                 99.69(1)
_cell_angle_gamma                111.702(8)
_cell_formula_units_Z            1
_cell_length_a                   9.855(1)
_cell_length_b                   11.245(1)
_cell_length_c                   3.9057(6)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      15.0
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_cell_volume                     394.67(9)
_computing_cell_refinement       'Rigaku/AFC Diffractometer Control'
_computing_data_collection       'Rigaku/AFC Diffractometer Control'
_computing_data_reduction        teXsan
_computing_structure_refinement  teXsan
_computing_structure_solution    SHELXS-86
_diffrn_ambient_temperature      293
_diffrn_measurement_device_type  'Rigaku AFC7R'
_diffrn_measurement_method       \w-2\q
_diffrn_radiation_detector       'scintillation counter'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'Rigaku rotating anode'
_diffrn_radiation_type           'Mo K\a'
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_diffrn_reflns_av_sigmaI/netI    0.053
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_diffrn_reflns_reduction_process 'Lp corrections applied'
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_diffrn_reflns_theta_min         2.27
_diffrn_standards_decay_%        1.52
_diffrn_standards_interval_count 150
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.440
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.646
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             200.00
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
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_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0332
_refine_ls_shift/su_max          0.1140
_refine_ls_shift/su_mean         0.0060
_refine_ls_structure_factor_coef F
_refine_ls_weighting_scheme      unit
_refine_ls_wR_factor_gt          0.0336
_refine_ls_wR_factor_ref         0.0336
_reflns_number_gt                1258
_reflns_number_total             1804
_reflns_threshold_expression     I>3\s(I)
_cod_data_source_file            902305dsup1.cif
_cod_data_source_block           2
_cod_depositor_comments
;
The following automatic conversions were performed:
'_reflns_observed_expression' tag replaced with
'_reflns_threshold_expression' tag as specified in the replacement
file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_site_calc_flags'
tag replaced with '_atom_site_calc_flag' tag as specified in the
replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

'_atom_type_scat_imag'
tag replaced with '_atom_type_scat_dispersion_imag' tag as specified
in the replacement file
'cod-tools/trunk/perl-scripts/inputs/replacement_tags.lst'.

Automatic conversion script
Id: cif_correct_tags 3137 2015-03-23 15:08:43Z antanas 
;
_cod_original_cell_volume        394.68(10)
_cod_original_formula_sum        'C18 H12 Cl2 N2 O4 '
_cod_database_code               7110545