Organic Layered Crystals with Adjustable Interlayer Distances of 1-Naphthylmethylammoniumn-Alkanoates and Isomerism of Hydrogen-Bond Networks by Steric Dimension
Kazuki Sada; Katsunari Inoue; Tomoyuki Tanaka; Akira Tanaka; Attila Epergyes; Sadamu Nagahama; Akikazu Matsumoto; Mikiji Miyata; Journal of the American Chemical Society 126 (2004) 1764–1771; doi:10.1021/ja038379n

data_4112210
_publ_section_title
;
 Organic Layered Crystals with Adjustable Interlayer Distances of
 1-Naphthylmethylammoniumn-Alkanoates and Isomerism of Hydrogen-Bond
 Networks by Steric Dimension
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1764
_journal_page_last               1771
_journal_paper_doi               10.1021/ja038379n
_journal_volume                  126
_journal_year                    2004
_chemical_formula_sum            'C21 H31 N O2'
_chemical_formula_weight         329.48
_space_group_IT_number           13
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      13
_symmetry_space_group_name_Hall  '-P 2ya'
_symmetry_space_group_name_H-M   'P 1 2/a 1'
_cell_angle_alpha                90
_cell_angle_beta                 94.818(6)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.8779(8)
_cell_length_b                   4.7946(5)
_cell_length_c                   36.692(4)
_cell_measurement_reflns_used    8374
_cell_measurement_temperature    203.2
_cell_measurement_theta_max      67.6
_cell_measurement_theta_min      4.1
_cell_volume                     1906.9(3)
_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 0.9480
_diffrn_measured_fraction_theta_max 0.9480
_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  0.066
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       44
_diffrn_reflns_limit_l_min       -44
_diffrn_reflns_number            18309
_diffrn_reflns_theta_full        68.14
_diffrn_reflns_theta_max         68.14
_exptl_absorpt_coefficient_mu    0.565
_exptl_absorpt_correction_T_max  0.972
_exptl_absorpt_correction_T_min  0.612
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.148
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.41
_refine_diff_density_min         -0.19
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.278
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     217
_refine_ls_number_reflns         3319
_refine_ls_R_factor_gt           0.0562
_refine_ls_shift/su_max          0.0002
_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         0.1628
_reflns_number_gt                2205
_reflns_number_total             3319
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja038379nsi20030907_090554.cif
_cod_data_source_block           1NpMe_Deca
_cod_original_formula_sum        'C21 H31 N O2 '
_cod_database_code               4112210