Face-to-face stacking of dianionic quinoid rings in crystals of alkali salts of 2,5-dihydroxyquinone in view of π-system polarization
Molčanov, Krešimir; Kojić-Prodić, Biserka; Babić, Darko; Stare, Jernej; CrystEngComm 15 (2013) 135–; doi:10.1039/c2ce26119g

data_7208893
_publ_section_title
;
 Face-to-face stacking of dianionic quinoid rings in crystals of alkali
 salts of 2,5-dihydroxyquinone in view of \p-system polarization
;
_journal_issue                   1
_journal_name_full               CrystEngComm
_journal_page_first              135
_journal_paper_doi               10.1039/c2ce26119g
_journal_volume                  15
_journal_year                    2013
_chemical_formula_moiety         'C6 H2 O4, 2(H4 N)'
_chemical_formula_sum            'C6 H10 N2 O4'
_chemical_formula_weight         174.16
_space_group_IT_number           72
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_Hall  '-I 2 2c'
_symmetry_space_group_name_H-M   'I b a m'
_audit_creation_date             2010-05-13T13:44:32-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.2507(9)
_cell_length_b                   12.4085(13)
_cell_length_c                   7.0259(12)
_cell_measurement_reflns_used    470
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      75.241
_cell_measurement_theta_min      6.4372
_cell_volume                     719.30(16)
_computing_cell_refinement
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_collection
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_data_reduction
;
CrysAlisPro, Oxford Diffraction Ltd.,
Version 1.171.33.55 (release 05-01-2010 CrysAlis171 .NET)
(compiled Jan 5 2010,16:28:46)
;
_computing_molecular_graphics    'Ortep-3 for Windows (Farrugia, 1997)'
_computing_publication_material  'WinGX publication routines (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SIR97 (Giacovazzo et al, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device_type  'Xcalibur, Ruby'
_diffrn_measurement_method       '\w scans'
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54179
_diffrn_reflns_av_R_equivalents  0.0225
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -7
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            772
_diffrn_reflns_theta_full        75.41
_diffrn_reflns_theta_max         74.50
_diffrn_reflns_theta_min         6.44
_exptl_absorpt_coefficient_mu    1.172
_exptl_absorpt_correction_T_max  1
_exptl_absorpt_correction_T_min  0.37382
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.608
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             368
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.06
_refine_diff_density_max         0.338
_refine_diff_density_min         -0.496
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.122
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     47
_refine_ls_number_reflns         386
_refine_ls_number_restraints     3
_refine_ls_restrained_S_all      1.13
_refine_ls_R_factor_gt           0.0569
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.1202P)^2^+0.8052P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1873
_reflns_number_gt                324
_reflns_number_total             386
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26119g.txt
_cod_data_source_block           nh4dhq-2
_cod_original_formula_sum        'C6 H10 N2 O4 '
_cod_database_code               7208893