Crystal and Electronic Structures of Hydrogen-Bonded 2,5-Diamino-3,6-dihydroxy-p-benzoquinone
Akutagawa, Tomoyuki; Nakamura, Takayoshi; Crystal Growth & Design 6 (2006) 70–; doi:10.1021/cg050086d

data_4504481
_publ_section_title
;
 Crystal and Electronic Structures of Hydrogen-Bonded
 2,5-Diamino-3,6-dihydroxy-p-benzoquinone
;
_journal_issue                   1
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              70
_journal_paper_doi               10.1021/cg050086d
_journal_volume                  6
_journal_year                    2006
_chemical_formula_moiety         'C6 H6 N2 O4 '
_chemical_formula_sum            'C6 H6 N2 O4'
_chemical_formula_weight         170.12
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_cell_angle_alpha                90
_cell_angle_beta                 99.91(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   4.202(5)
_cell_length_b                   8.122(7)
_cell_length_c                   9.670(8)
_cell_measurement_reflns_used    1195
_cell_measurement_temperature    123.1
_cell_measurement_theta_max      27.1
_cell_measurement_theta_min      2.1
_cell_volume                     325.1(5)
_computing_cell_refinement       CrystalClear
_computing_data_collection       CrystalClear
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.6.0'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR97
_diffrn_detector_area_resol_mean 7.31
_diffrn_measured_fraction_theta_full 0.9506
_diffrn_measured_fraction_theta_max 0.9910
_diffrn_measurement_device_type  'Rigaku Saturn'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.062
_diffrn_reflns_limit_h_max       4
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       12
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_number            3405
_diffrn_reflns_theta_full        27.50
_diffrn_reflns_theta_max         27.06
_exptl_absorpt_coefficient_mu    0.149
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.804
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Jacobson, R. (1998) Private communication'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.738
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             176.00
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.01
_refine_diff_density_max         0.80
_refine_diff_density_min         -0.83
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.218
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     64
_refine_ls_number_reflns         712
_refine_ls_R_factor_gt           0.0610
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1268P)^2^+0.0997P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2070
_reflns_number_gt                491
_reflns_number_total             710
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg050086dsi20050309_101241.cif
_cod_data_source_block           '__hokudai-sample5'
_cod_original_formula_sum        'C6 H6 N2 O4 '
_cod_database_code               4504481