Novel Design of Tunable Organic Clay Mimic Structures Based on the Connection of One-Dimensional Supramolecular Synthons
Yuge, Tetsuharu; Miyata, Mikiji; Tohnai, Norimitsu; Crystal Growth & Design 6 (2006) 1271–; doi:10.1021/cg0600851

data_4508681
_publ_section_title
;
 Novel Design of Tunable Organic Clay Mimic Structures Based on the
 Connection of One-Dimensional Supramolecular Synthons
;
_journal_issue                   6
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1271
_journal_paper_doi               10.1021/cg0600851
_journal_volume                  6
_journal_year                    2006
_chemical_formula_sum            'C9 H16 N O2'
_chemical_formula_weight         170.23
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 96.02(1)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.345(1)
_cell_length_b                   6.4396(8)
_cell_length_c                   18.615(3)
_cell_measurement_reflns_used    9218
_cell_measurement_temperature    213.2
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      4.8
_cell_volume                     994.8(2)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.10'
_computing_publication_material  'teXsan Ver. 1.10'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_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     1.5419
_diffrn_reflns_av_R_equivalents  0.054
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       7
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            10703
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_exptl_absorpt_coefficient_mu    0.645
_exptl_absorpt_correction_T_max  0.901
_exptl_absorpt_correction_T_min  0.850
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Higashi, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.300
_exptl_crystal_size_min          0.200
_refine_diff_density_max         0.15
_refine_diff_density_min         -0.21
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.161
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     109
_refine_ls_number_reflns         1760
_refine_ls_R_factor_gt           0.0521
_refine_ls_shift/su_max          0.0004
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.05000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1386
_reflns_number_gt                1219
_reflns_number_total             1760
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg0600851sup1.cif
_cod_data_source_block           TPA_tAA_
_cod_original_formula_sum        'C9 H16 N O2 '
_cod_database_code               4508681