Topologically Different Two Pseudo-decahedral Hydrogen-bond Networks Composed of Triphenylmethylammonium Phosphonates
Yuge, Tetsuharu; Kai, Nobuyasu; Hisaki, Ichiro; Miyata, Mikiji; Norimitsu, Tohnai; Chemistry Letters 36 (2007) 1390–; doi:10.1246/cl.2007.1390

data_8000152
_publ_section_title
;
 Topologically Different Two Pseudo-decahedral Hydrogen-bond Networks
 Composed of Triphenylmethylammonium Phosphonates
;
_journal_issue                   11
_journal_name_full               'Chemistry Letters'
_journal_page_first              1390
_journal_paper_doi               10.1246/cl.2007.1390
_journal_volume                  36
_journal_year                    2007
_chemical_formula_moiety         'C102 H100 Cl2 N4 O12 P4 '
_chemical_formula_sum            'C102 H100 Cl2 N4 O12 P4'
_chemical_formula_weight         1768.73
_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                85.485(13)
_cell_angle_beta                 80.455(11)
_cell_angle_gamma                67.351(12)
_cell_formula_units_Z            2
_cell_length_a                   14.013(3)
_cell_length_b                   14.983(3)
_cell_length_c                   23.595(5)
_cell_measurement_reflns_used    8454
_cell_measurement_temperature    273.1
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      3.2
_cell_volume                     4508.0(17)
_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_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.927
_diffrn_measured_fraction_theta_max 0.927
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54187
_diffrn_reflns_av_R_equivalents  0.075
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            50040
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_exptl_absorpt_coefficient_mu    1.846
_exptl_absorpt_correction_T_max  0.831
_exptl_absorpt_correction_T_min  0.520
_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    1.303
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1860.00
_exptl_crystal_size_max          0.40
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.46
_refine_diff_density_min         -0.49
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     1118
_refine_ls_number_reflns         15310
_refine_ls_R_factor_gt           0.0594
_refine_ls_shift/su_max          0.0010
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.0764P)^2^+4.0744P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1597
_reflns_number_gt                11995
_reflns_number_total             15310
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            36-1390sup1.cif
_cod_data_source_block           '_TPMA_PPA'
_cod_original_cell_volume        4508.0(16)
_cod_original_formula_sum        'C102 H100 Cl2 N4 O12 P4 '
_cod_database_code               8000152