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_4112212
_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            'C31 H51 N O2'
_chemical_formula_weight         469.75
_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                 91.938(8)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   10.905(3)
_cell_length_b                   4.837(2)
_cell_length_c                   54.96(2)
_cell_measurement_reflns_used    10214
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      58.6
_cell_measurement_theta_min      1.6
_cell_volume                     2897.3(18)
_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 0.9560
_diffrn_measured_fraction_theta_max 0.9560
_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  0.087
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       5
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       66
_diffrn_reflns_limit_l_min       -66
_diffrn_reflns_number            20058
_diffrn_reflns_theta_full        68.21
_diffrn_reflns_theta_max         68.21
_exptl_absorpt_coefficient_mu    0.498
_exptl_absorpt_correction_T_max  0.985
_exptl_absorpt_correction_T_min  0.696
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.077
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.400
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.00
_refine_diff_density_min         0.00
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.639
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     307
_refine_ls_number_reflns         5067
_refine_ls_R_factor_gt           0.0923
_refine_ls_shift/su_max          0.0003
_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         0.2936
_reflns_number_gt                2674
_reflns_number_total             5067
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja038379nsi20030907_090628.cif
_cod_data_source_block           C20
_cod_original_cell_volume        2897(1)
_cod_original_formula_sum        'C31 H51 N O2 '
_cod_database_code               4112212