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_7110544
_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         'C10 H10 N2, C6 Cl2 O4'
_chemical_formula_sum            'C16 H10 Cl2 N2 O4'
_chemical_formula_weight         365.16
_chemical_melting_point          228
_chemical_name_systematic
; 
 complex of 4,4'-bipyridine and 2,5-dichloro-3,6-dihydroxy-1,4-benzoquinone
;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_atom_sites_solution_hydrogens   difmap
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90.00
_cell_angle_beta                 94.986(8)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   8.2377(7)
_cell_length_b                   5.9650(6)
_cell_length_c                   15.0893(10)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    293
_cell_measurement_theta_max      43.32
_cell_measurement_theta_min      20.96
_cell_volume                     738.65(11)
_computing_cell_refinement       'Enraf-Nonius CAD4 Express'
_computing_data_collection       'Enraf-Nonius CAD4 Express'
_computing_data_reduction        teXsan
_computing_structure_refinement  SHELXL-93
_computing_structure_solution    SHELXS-86
_diffrn_ambient_temperature      293
_diffrn_measurement_device       'Enraf-Nonius CAD4 diffractometer'
_diffrn_measurement_method       BISECT
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0216
_diffrn_reflns_av_sigmaI/netI    0.0280
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       0
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            1566
_diffrn_reflns_reduction_process 'Lp corrections applied'
_diffrn_reflns_theta_max         74.23
_diffrn_reflns_theta_min         5.89
_diffrn_standards_decay_%        -0.18
_diffrn_standards_interval_count 120
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    4.193
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.642
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             372
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.234
_refine_diff_density_min         -0.259
_refine_ls_goodness_of_fit_all   1.057
_refine_ls_goodness_of_fit_obs   1.067
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_constraints    0
_refine_ls_number_parameters     129
_refine_ls_number_reflns         1508
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.157
_refine_ls_restrained_S_obs      1.067
_refine_ls_R_factor_all          0.0506
_refine_ls_R_factor_obs          0.0366
_refine_ls_shift/esd_max         -0.001
_refine_ls_shift/esd_mean        0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0536P)^2^+0.3405P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.1112
_refine_ls_wR_factor_obs         0.0932
_reflns_number_observed          1265
_reflns_number_total             1509
_reflns_observed_criterion       I>2\s(I)
_cod_data_source_file            902305dsup1.cif
_cod_data_source_block           1
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0536P)^2^+0.3405P] 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^)+(0.0536P)^2^+0.3405P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               7110544