Bistriazole-p-benzoquinone and its alkali salts: electrochemical behaviour in aqueous alkaline solutions
Bunzen, Hana; Lamp, Anton; Grzywa, Maciej; Barkschat, Christa; Volkmer, Dirk; Dalton Trans.  (2017) –; doi:10.1039/C7DT02803B

data_7044139
_publ_section_title
;
 Bistriazole-p-benzoquinone and its alkali salts: electrochemical
 behaviour in aqueous alkaline solutions
;
_journal_name_full               'Dalton Trans.'
_journal_paper_doi               10.1039/C7DT02803B
_journal_year                    2017
_chemical_formula_moiety         'C6 H4 K2 N6 O4'
_chemical_formula_sum            'C6 H4 K2 N6 O4'
_chemical_formula_weight         302.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_atom_sites_solution_hydrogens   difmap
_audit_creation_method           SHELXL-2016/6
_audit_update_record
;
2017-09-07 deposited with the CCDC.
2017-09-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 110.193(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.4207(5)
_cell_length_b                   18.4255(9)
_cell_length_c                   6.3412(3)
_cell_measurement_reflns_used    9873
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      32.35
_cell_measurement_theta_min      2.56
_cell_volume                     1033.06(9)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX3'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Diamond 4.4'
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_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.964
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       '\f and \w scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0639
_diffrn_reflns_av_unetI/netI     0.0649
_diffrn_reflns_Laue_measured_fraction_full 0.999
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_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       9
_diffrn_reflns_limit_l_min       -9
_diffrn_reflns_number            21639
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.946
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_diffrn_reflns_theta_max         33.272
_diffrn_reflns_theta_min         2.555
_diffrn_source                   'fine-focus sealed tube'
_exptl_absorpt_coefficient_mu    0.937
_exptl_absorpt_correction_T_max  0.7464
_exptl_absorpt_correction_T_min  0.6685
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS V2012/1 (Bruker AXS Inc.)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.944
_exptl_crystal_description       'needle-like crystal'
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_exptl_crystal_recrystallization_method
'Re-crystallisation from solvent: water'
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_refine_ls_extinction_method     none
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_refine_ls_hydrogen_treatment    refall
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_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0557
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0372P)^2^+5.8409P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1130
_refine_ls_wR_factor_ref         0.1222
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_reflns_Friedel_fraction_max     0.928
_reflns_number_gt                2932
_reflns_number_total             3751
_reflns_threshold_expression     'I > 2\s(I)'
_cod_data_source_file            c7dt02803b2.cif
_cod_data_source_block           K2-btbq_2H2O
_cod_database_code               7044139
_shelx_shelxl_version_number     2016/6
_shelx_res_checksum              67236