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_4508682
_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            'C12 H18 N O2'
_chemical_formula_weight         208.28
_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
_cell_angle_beta                 89.73(2)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.146(4)
_cell_length_b                   6.448(1)
_cell_length_c                   22.899(5)
_cell_measurement_reflns_used    8933
_cell_measurement_temperature    297.2
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      3.9
_cell_volume                     2531.6(9)
_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 0.9443
_diffrn_measured_fraction_theta_max 0.9443
_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  0.112
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            11776
_diffrn_reflns_theta_full        68.21
_diffrn_reflns_theta_max         68.21
_exptl_absorpt_coefficient_mu    0.593
_exptl_absorpt_correction_T_max  0.870
_exptl_absorpt_correction_T_min  0.679
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   '(Higashi, 1999)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          1.000
_exptl_crystal_size_mid          0.700
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.34
_refine_diff_density_min         -0.39
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.619
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     136
_refine_ls_number_reflns         2188
_refine_ls_R_factor_gt           0.1182
_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         0.3328
_reflns_number_gt                1039
_reflns_number_total             2188
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            cg0600851sup2.cif
_cod_data_source_block           BPDCA_tAm_
_cod_original_cell_volume        2531.4(9)
_cod_original_formula_sum        'C12 H18 N O2 '
_cod_database_code               4508682