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_8000153
_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         'C22 H26 N O3 P '
_chemical_formula_sum            'C22 H26 N O3 P'
_chemical_formula_weight         383.43
_space_group_IT_number           9
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      9
_symmetry_space_group_name_Hall  'C -2yc'
_symmetry_space_group_name_H-M   'C 1 c 1'
_cell_angle_alpha                90.0000
_cell_angle_beta                 113.0821(12)
_cell_angle_gamma                90.0000
_cell_formula_units_Z            16
_cell_length_a                   26.6767(7)
_cell_length_b                   13.7847(4)
_cell_length_c                   25.0072(6)
_cell_measurement_reflns_used    16540
_cell_measurement_temperature    213.1
_cell_measurement_theta_max      68.1
_cell_measurement_theta_min      3.4
_cell_volume                     8459.7(4)
_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 0.985
_diffrn_measured_fraction_theta_max 0.985
_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  0.078
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_h_min       -32
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            44341
_diffrn_reflns_theta_full        68.24
_diffrn_reflns_theta_max         68.24
_exptl_absorpt_coefficient_mu    1.318
_exptl_absorpt_correction_T_max  0.768
_exptl_absorpt_correction_T_min  0.615
_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    1.204
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3264.00
_exptl_crystal_size_max          0.70
_exptl_crystal_size_mid          0.40
_exptl_crystal_size_min          0.20
_refine_diff_density_max         1.10
_refine_diff_density_min         -0.78
_refine_ls_abs_structure_details
'Flack, H. D. (1983), Acta Cryst. A39, 876-881.  6323 Friedel Pairs'
_refine_ls_abs_structure_Flack   0.15(4)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    refall
_refine_ls_number_parameters     974
_refine_ls_number_reflns         13954
_refine_ls_R_factor_gt           0.1146
_refine_ls_shift/su_max          0.0000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^)+(0.1557P)^2^+37.7394P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.3425
_reflns_number_gt                7753
_reflns_number_total             13954
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            36-1390sup1.cif
_cod_data_source_block           '__TPMA_nPrPA'
_cod_original_formula_sum        'C22 H26 N O3 P '
_cod_database_code               8000153