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_4504482
_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 H10 Cl2 N2 O4 '
_chemical_formula_sum            'C6 H10 Cl2 N2 O4'
_chemical_formula_weight         245.06
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                98.236(6)
_cell_angle_beta                 104.958(3)
_cell_angle_gamma                102.926(5)
_cell_formula_units_Z            1
_cell_length_a                   4.5858(1)
_cell_length_b                   6.5523(7)
_cell_length_c                   8.5457(5)
_cell_measurement_reflns_used    1012
_cell_measurement_temperature    296.1
_cell_measurement_theta_max      27.3
_cell_measurement_theta_min      2.5
_cell_volume                     236.22(3)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure Ver. 3.5.1'
_computing_structure_refinement  CRYSTALS
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9257
_diffrn_measured_fraction_theta_max 0.9257
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.049
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            998
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.48
_exptl_absorpt_coefficient_mu    0.677
_exptl_absorpt_correction_T_max  0.935
_exptl_absorpt_correction_T_min  0.935
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            cololess
_exptl_crystal_density_diffrn    1.723
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             126.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.42
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.552
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     84
_refine_ls_number_reflns         832
_refine_ls_R_factor_gt           0.0470
_refine_ls_shift/su_max          0.0080
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
;
    Chebychev polynomial with 3 parameters (Carruthers & Watkin, 1979)
    10025.1000    14024.4000    4105.8800
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.0570
_reflns_number_gt                832
_reflns_number_total             998
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg050086dsi20050309_101255.cif
_cod_data_source_block           '_aku______________________'
_cod_original_sg_symbol_H-M      'P -1       '
_cod_original_formula_sum        'C6 H10 Cl2 N2 O4 '
_cod_database_code               4504482