A zwitterionic viologen disulfonate–hydroquinone charge-transfer crystal: 2,2'-(4,4'-bipyridinium-1,1'-diyl)di(ethanesulfonate)–hydroquinone (1/2)
Robinson, Paul D.; Smith, Kevin R.; Vermeulen, Lori A.; Acta Crystallographica Section C 58 (2002) o632–o634; doi:10.1107/S0108270102016219

data_2012976
_publ_section_title
;
 A zwitterionic viologen disulfonate--hydroquinone charge-transfer
 crystal:
 2,2'-(4,4'-bipyridinium-1,1'-diyl)di(ethanesulfonate)--hydroquinone
 (1/2)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              o632
_journal_page_last               o634
_journal_paper_doi               10.1107/S0108270102016219
_journal_volume                  58
_journal_year                    2002
_chemical_formula_moiety         'C14 H16 N2 O6 S2 , 2C6 H6 O2'
_chemical_formula_sum            'C26 H28 N2 O10 S2'
_chemical_formula_weight         592.62
_chemical_name_systematic
;
4,4'-bipyridinium-1,1'-bis(2-ethylsulfonate)-bis(hydroquinone)
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_cell_angle_alpha                90
_cell_angle_beta                 98.94(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   20.006(5)
_cell_length_b                   11.072(3)
_cell_length_c                   11.882(3)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    296
_cell_measurement_theta_max      14.8
_cell_measurement_theta_min      13.5
_cell_volume                     2600.0(12)
_computing_cell_refinement       'MSC/AFC Diffractometer Control Software'
_computing_data_collection
;MSC/AFC Diffractometer Control Software (Molecular Structure Corporation,
 1996)
;
_computing_data_reduction
'PROCESS in TEXSAN  (Molecular Structure Corporation, 1997)'
_computing_molecular_graphics    'ORTEP (Johnson, 1965) and PLATON (Spek, 2000)'
_computing_publication_material  'TEXSAN, SHELXL97 and PLATON'
_computing_structure_refinement  'LS in TEXSAN and SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      296
_diffrn_measured_fraction_theta_full 1.0
_diffrn_measured_fraction_theta_max 1.0
_diffrn_measurement_device_type  'Rigaku AFC-5S'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71069
_diffrn_reflns_av_R_equivalents  0.012
_diffrn_reflns_av_sigmaI/netI    0.037
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            2370
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         2.06
_diffrn_standards_decay_%        0.2
_diffrn_standards_interval_count 100
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.268
_exptl_absorpt_correction_T_max  0.943
_exptl_absorpt_correction_T_min  0.921
_exptl_absorpt_correction_type   '\y scan'
_exptl_absorpt_process_details   '(North et al., 1968)'
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.514
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.22
_refine_diff_density_max         0.22
_refine_diff_density_min         -0.28
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     183
_refine_ls_number_reflns         2301
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.066
_refine_ls_R_factor_gt           0.033
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0448P)^2^+1.6343P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.086
_refine_ls_wR_factor_ref         0.098
_reflns_number_gt                1585
_reflns_number_total             2301
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1224.cif
_cod_data_source_block           I
_cod_depositor_comments
;
The following automatic conversions were performed:

'_exptl_crystal_density_meas' value 'not measured' was changed to '?'
- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 3008 2015-01-20 13:52:24Z robertas 
;
_cod_original_cell_volume        2600.2(12)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               2012976
_cod_database_fobs_code          2012976