A one-dimentional array with controlled length from a PYBOX dimer with flexible oligo(sec-dialkylammonium cations)
Kazuki Sada; Shigeru Sakamoto; Seiji Shinkai; Takahiro Sugimoto; Kentaro Yamaguchi; Chemical communications (Cambridge, England)  (2004) 1226–1227; doi:10.1039/b316204d

data_7102631
_publ_section_title
;
A one-dimentional array with controlled length from
a PYBOX dimer with flexible oligo(sec-dialkylammonium cations)
;
_journal_issue                   10
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              1226
_journal_page_last               1227
_journal_paper_doi               10.1039/b316204d
_journal_year                    2004
_chemical_formula_sum            'C85 H87 B2 N9 O6'
_chemical_formula_weight         1352.30
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yab'
_symmetry_space_group_name_H-M   'P 1 21/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 91.4827(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   19.9186(4)
_cell_length_b                   16.1616(3)
_cell_length_c                   22.6453(5)
_cell_measurement_reflns_used    35534
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      63.7
_cell_measurement_theta_min      2.7
_cell_volume                     7287.5(3)
_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  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9633
_diffrn_measured_fraction_theta_max 0.9633
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_measurement_method       \w
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.5418
_diffrn_reflns_av_R_equivalents  0.050
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            82824
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_exptl_absorpt_coefficient_mu    0.613
_exptl_absorpt_correction_T_max  0.859
_exptl_absorpt_correction_T_min  0.791
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.232
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       chunk
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.300
_refine_diff_density_max         1.47
_refine_diff_density_min         -0.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.652
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     919
_refine_ls_number_reflns         12840
_refine_ls_R_factor_gt           0.0953
_refine_ls_shift/su_max          0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.03900(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2388
_reflns_number_gt                9889
_reflns_number_total             12840
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b316204d.txt
_cod_data_source_block           sugi
_cod_original_formula_sum        'C85 H87 B2 N9 O6 '
_cod_database_code               7102631