Molecular Solid Solutions with Steric Complementary Pairing from the Binary Mixtures of 1-Naphthylmethylammonium Alkanoates
Inoue, Katsunari; Tohnai, Norimitsu; Miyata, Mikiji; Matsumoto, Akikazu; Tani, Takahiro; Goto, Yuta; Shinkai, Seiji; Sada, Kazuki; Crystal Growth & Design 9 (2009) 1072–; doi:10.1021/cg800907c

data_4509130
_publ_section_title
;
 Molecular Solid Solutions with Steric Complementary Pairing from the
 Binary Mixtures of 1-Naphthylmethylammonium Alkanoates
;
_journal_issue                   2
_journal_name_full               'Crystal Growth &amp; Design'
_journal_page_first              1072
_journal_paper_doi               10.1021/cg800907c
_journal_volume                  9
_journal_year                    2009
_chemical_formula_sum            'C19 H27 N O2'
_chemical_formula_weight         602.86
_space_group_IT_number           2
_symmetry_cell_setting           triclinic
_symmetry_Int_Tables_number      2
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_cell_angle_alpha                87.9(2)
_cell_angle_beta                 86.2(2)
_cell_angle_gamma                89.0(2)
_cell_formula_units_Z            4
_cell_length_a                   4.79(2)
_cell_length_b                   10.46(3)
_cell_length_c                   34.2(1)
_cell_measurement_reflns_used    7621
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      67.3
_cell_measurement_theta_min      4.4
_cell_volume                     1708(10)
_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    SIR88
_diffrn_measured_fraction_theta_full 0.8970
_diffrn_measured_fraction_theta_max 0.8970
_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  0.190
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_l_max       40
_diffrn_reflns_limit_l_min       -40
_diffrn_reflns_number            15216
_diffrn_reflns_theta_full        68.23
_diffrn_reflns_theta_max         68.23
_exptl_absorpt_coefficient_mu    0.588
_exptl_absorpt_correction_T_max  0.983
_exptl_absorpt_correction_T_min  0.289
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.173
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       platelet
_exptl_crystal_size_max          0.600
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.030
_refine_diff_density_max         0.29
_refine_diff_density_min         -0.24
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.635
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     379
_refine_ls_number_reflns         936
_refine_ls_R_factor_gt           0.0895
_refine_ls_shift/su_max          0.1527
_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         0.1998
_reflns_number_gt                936
_reflns_number_total             5578
_reflns_threshold_expression     F^2^>3.0\s(F^2^)
_cod_data_source_file            cg800907csup1.cif
_cod_data_source_block           ino
_cod_original_cell_volume        1707(10)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C38 H54 N2 O4 '
_cod_database_code               4509130