Hydrogen-Bonded Quartz-type Network of Diprotonated Tetrakis(4-pyridyl)methane Dications
Matsumoto, Kouzou; Inokuchi, Daisuke; Hirao, Yasukazu; Kurata, Hiroyuki; Kubo, Takashi; Crystal Growth & Design 10 (2010) 2854–; doi:10.1021/cg1003353

data_4501724
_publ_section_title
;
 Hydrogen-Bonded Quartz-type Network of Diprotonated
 Tetrakis(4-pyridyl)methane Dications
;
_journal_issue                   7
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              2854
_journal_paper_doi               10.1021/cg1003353
_journal_volume                  10
_journal_year                    2010
_chemical_formula_moiety         'C23 H21 Cl2 N5 O8 '
_chemical_formula_sum            'C23 H21 Cl2 N5 O8'
_chemical_formula_weight         566.35
_space_group_IT_number           178
_symmetry_cell_setting           hexagonal
_symmetry_Int_Tables_number      178
_symmetry_space_group_name_Hall  'P 61 2 (0 0 5)'
_symmetry_space_group_name_H-M   'P 61 2 2'
_cell_angle_alpha                90.0000
_cell_angle_beta                 90.0000
_cell_angle_gamma                120.0000
_cell_formula_units_Z            6
_cell_length_a                   10.6693(3)
_cell_length_b                   10.6693(3)
_cell_length_c                   38.8144(10)
_cell_measurement_reflns_used    42113
_cell_measurement_temperature    200.1
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     3826.44(18)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        CrystalStructure
_computing_publication_material  'CrystalStructure 3.8'
_computing_structure_refinement  SHELXL
_computing_structure_solution    SIR92
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71075
_diffrn_reflns_av_R_equivalents  0.065
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       50
_diffrn_reflns_limit_l_min       -50
_diffrn_reflns_number            58670
_diffrn_reflns_theta_full        27.46
_diffrn_reflns_theta_max         27.46
_exptl_absorpt_coefficient_mu    0.312
_exptl_absorpt_correction_T_max  0.940
_exptl_absorpt_correction_T_min  0.661
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
    Higashi, T. (1995). Program for Absorption Correction.
    Rigaku Corporation, Tokyo, Japan.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.475
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             1752.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.51
_refine_diff_density_min         -0.43
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     175
_refine_ls_number_reflns         2918
_refine_ls_R_factor_gt           0.0646
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1288P)^2^+1.9735P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1970
_reflns_number_gt                2471
_reflns_number_total             2918
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg1003353_si_001.cif
_cod_data_source_block           '_4Py4C_2HClO4'
_cod_original_cell_volume        3826.43(17)
_cod_original_sg_symbol_Hall     'P 61 2 (0 0 -1)'
_cod_original_formula_sum        'C23 H21 Cl2 N5 O8 '
_cod_database_code               4501724