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_7208891
_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 K2 O4'
_chemical_formula_sum            'C6 H2 K2 O4'
_chemical_formula_weight         216.28
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_audit_creation_date             2010-05-13T13:35:45-00:00
_audit_creation_method           'WinGX routine CIF_UPDATE'
_cell_angle_alpha                90
_cell_angle_beta                 102.757(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   3.92510(10)
_cell_length_b                   11.2358(3)
_cell_length_c                   8.3337(2)
_cell_measurement_reflns_used    0
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      0
_cell_measurement_theta_min      0
_cell_volume                     358.457(16)
_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    'SHELXS-86 (Sheldrick, 1986)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.987
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54179
_diffrn_reflns_av_R_equivalents  0.0273
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -4
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            2524
_diffrn_reflns_theta_full        76.09
_diffrn_reflns_theta_max         76.09
_diffrn_reflns_theta_min         6.72
_exptl_absorpt_coefficient_mu    11.47
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    2.004
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             216
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.03
_refine_diff_density_max         0.352
_refine_diff_density_min         -0.274
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.119
_refine_ls_hydrogen_treatment    refall
_refine_ls_matrix_type           full
_refine_ls_number_parameters     59
_refine_ls_number_reflns         737
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.119
_refine_ls_R_factor_gt           0.0294
_refine_ls_shift/su_max          0
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0642P)^2^+0.0085P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0845
_reflns_number_gt                700
_reflns_number_total             737
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c2ce26119g.txt
_cod_data_source_block           k2dhq-1
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