Interpenetrating supramolecular lattices in 4,4'-bipyridine–2,3,5,6-tetrahydroxy-1,4-benzoquinone (3/2)
Cowan, John A.; Howard, Judith A. K.; Leech, Michael A.; Acta Crystallographica Section C 57 (2001) 1196–1198; doi:10.1107/S0108270101011647

data_2012258
_publ_section_title
;
 Interpenetrating supramolecular lattices in
 4,4'-bipyridine--2,3,5,6-tetrahydroxy-1,4-benzoquinone (3/2)
;
_journal_issue                   10
_journal_name_full               'Acta Crystallographica Section C'
_journal_page_first              1196
_journal_page_last               1198
_journal_paper_doi               10.1107/S0108270101011647
_journal_volume                  57
_journal_year                    2001
_chemical_formula_iupac          '3C10 H8 N2, 2C6 H4 O6'
_chemical_formula_moiety         '3C10 H8 N2, 2C6 H4 O6'
_chemical_formula_sum            'C42 H32 N6 O12'
_chemical_formula_weight         812.74
_chemical_name_systematic
;
4,4'-bipyridine--tetrahydroxybenzoquinone (3/2)
;
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                109.164(5)
_cell_angle_beta                 92.476(5)
_cell_angle_gamma                111.074(5)
_cell_formula_units_Z            1
_cell_length_a                   8.8856(8)
_cell_length_b                   9.0728(9)
_cell_length_c                   12.9288(11)
_cell_measurement_reflns_used    910
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.07
_cell_measurement_theta_min      9.31
_cell_volume                     903.17(15)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 1998)'
_computing_data_reduction        'SAINT (Bruker, 1998)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full .995
_diffrn_measured_fraction_theta_max .995
_diffrn_measurement_device_type  'Bruker SMART CCD'
_diffrn_measurement_method       \w
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     .71073
_diffrn_reflns_av_R_equivalents  .0374
_diffrn_reflns_av_sigmaI/netI    .0673
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            9859
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_diffrn_reflns_theta_min         1.70
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    .112
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  .754
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(SADABS; Sheldrick, 1996)'
_exptl_crystal_colour            brown
_exptl_crystal_density_diffrn    1.492
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       Irregular
_exptl_crystal_F_000             422
_exptl_crystal_size_max          .6
_exptl_crystal_size_mid          .4
_exptl_crystal_size_min          .3
_refine_diff_density_max         .265
_refine_diff_density_min         -.247
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.072
_refine_ls_hydrogen_treatment    refxyz
_refine_ls_matrix_type           full
_refine_ls_number_parameters     319
_refine_ls_number_reflns         4127
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.072
_refine_ls_R_factor_all          .0715
_refine_ls_R_factor_gt           .0377
_refine_ls_shift/su_max          <0.001
_refine_ls_shift/su_mean         .000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w = 1/[\s^2^(Fo^2^)+(0.02P)^2^] where P = (Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         .0666
_reflns_number_gt                2628
_reflns_number_total             4127
_reflns_threshold_expression     I>2\s(I)
_cod_data_source_file            gd1161.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        903.17(14)
_cod_database_code               2012258
_cod_database_fobs_code          2012258