Hexaazaphenalenyl Anion Revisited: A Highly Symmetric Planar π System with Multiple-Networking Ability for Self-Assembled Metal Complexation
Shuichi Suzuki; Yasushi Morita; Kozo Fukui; Kazunobu Sato; Daisuke Shiomi; Takeji Takui; Kazuhiro Nakasuji; Inorganic Chemistry 44 (2005) 8197–8199; doi:10.1021/ic051583m

data_4310025
_publ_contact_author_address
;
Department of chemistry
Graduate School of Science
Osaka University
Toyonaka, Osaka 560-0043
Japan
;
_publ_contact_author_email       morita@chem.sci.osaka-u.ac.jp
_publ_contact_author_fax         81-6-6850-5395
_publ_contact_author_name        'Yasushi Morita'
_publ_contact_author_phone       81-6-6850-5393
_publ_section_title
;
Hexaazaphenalenyl Anion Revisited: A Highly Symmetric Planar \p System
with Multiple-Networking Ability for Self-Assembled Metal Complexation
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              8197
_journal_page_last               8199
_journal_paper_doi               10.1021/ic051583m
_journal_volume                  44
_journal_year                    2005
_chemical_formula_moiety         'C7 H7 K N6 O2 '
_chemical_formula_sum            'C7 H7 K N6 O2'
_chemical_formula_weight         246.27
_chemical_melting_point          573
_chemical_name_common            KHAP
_chemical_name_systematic
; 
potassium salt of 1,3,4,6,7,9-Hexaazaphenalenyl anion
;
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      15
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_audit_creation_date             'Fri May  6 20:30:23 2005'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                90
_cell_angle_beta                 111.818(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.2649(6)
_cell_length_b                   14.924(1)
_cell_length_c                   6.6971(3)
_cell_measurement_reflns_used    2906
_cell_measurement_temperature    200.2
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      4.7
_cell_volume                     952.46(10)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.0637
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            4040
_diffrn_reflns_theta_full        27.48
_diffrn_reflns_theta_max         27.49
_exptl_absorpt_coefficient_mu    0.553
_exptl_absorpt_correction_T_max  0.946
_exptl_absorpt_correction_T_min  0.552
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.718
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             504
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.451
_refine_diff_density_min         -0.564
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.166
_refine_ls_hydrogen_treatment    mixed
_refine_ls_number_parameters     75
_refine_ls_number_reflns         1091
_refine_ls_R_factor_gt           0.0413
_refine_ls_shift/su_max          0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[\s^2^(Fo^2^)+(0.0801P)^2^+0.9715P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1187
_reflns_number_gt                1054
_reflns_number_total             1091
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic051583msi20050915_054754.cif
_cod_data_source_block           KHAP
_cod_original_cell_volume        952.5(1)
_cod_original_formula_sum        'C7 H7 K N6 O2 '
_cod_database_code               4310025