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_4501726
_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         'C21 H18 Cl2 N4 '
_chemical_formula_sum            'C21 H18 Cl2 N4'
_chemical_formula_weight         397.31
_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'
_cell_angle_alpha                90.0000
_cell_angle_beta                 109.8047(18)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            4
_cell_length_a                   17.6828(11)
_cell_length_b                   7.1254(5)
_cell_length_c                   16.3438(10)
_cell_measurement_reflns_used    7065
_cell_measurement_temperature    200.1
_cell_measurement_theta_max      27.4
_cell_measurement_theta_min      3.1
_cell_volume                     1937.5(2)
_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    SIR2004
_diffrn_ambient_temperature      200
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_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  0.024
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       9
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            9231
_diffrn_reflns_theta_full        27.43
_diffrn_reflns_theta_max         27.43
_exptl_absorpt_coefficient_mu    0.348
_exptl_absorpt_correction_T_max  0.966
_exptl_absorpt_correction_T_min  0.778
_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    1.362
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             824.00
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.43
_refine_diff_density_min         -0.16
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     124
_refine_ls_number_reflns         2207
_refine_ls_R_factor_gt           0.0378
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1000P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1382
_reflns_number_gt                1946
_reflns_number_total             2207
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg1003353_si_001.cif
_cod_data_source_block           '_4Py4C_2Cl'
_cod_original_formula_sum        'C21 H18 Cl2 N4 '
_cod_database_code               4501726