A novel molecular assembly mode of ferulic acid derivatives
Miyake, Yasuhito; Hosoda, Asao; Takagaki, Masafumi; Nomura, Eisaku; Taniguchi, Hisaji; Chemical Communications  (2002) 132–; doi:10.1039/b107785f

data_7114097
_publ_section_title
;
 A novel molecular assembly mode of ferulic acid derivatives
;
_journal_issue                   2
_journal_name_full               'Chemical Communications'
_journal_page_first              132
_journal_paper_doi               10.1039/b107785f
_journal_year                    2002
_chemical_formula_sum            'C34 H36 K N3 O18'
_chemical_formula_weight         813.77
_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'
_audit_creation_date             'Wed Aug 29 11:55:32 2001'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                97.547(10)
_cell_angle_beta                 103.75(1)
_cell_angle_gamma                89.281(6)
_cell_formula_units_Z            2
_cell_length_a                   11.910(3)
_cell_length_b                   21.460(4)
_cell_length_c                   7.556(1)
_cell_measurement_reflns_used    4037
_cell_measurement_temperature    296.2
_cell_measurement_theta_max      66.7
_cell_measurement_theta_min      6.5
_cell_volume                     1859.3(6)
_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    SHELXS97
_diffrn_measured_fraction_theta_full 0.8999
_diffrn_measured_fraction_theta_max 0.8999
_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  0.045
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       8
_diffrn_reflns_limit_l_min       -8
_diffrn_reflns_number            10140
_diffrn_reflns_theta_full        68.22
_diffrn_reflns_theta_max         68.22
_exptl_absorpt_coefficient_mu    1.992
_exptl_absorpt_correction_T_max  0.905
_exptl_absorpt_correction_T_min  0.607
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.453
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.150
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.050
_refine_diff_density_max         0.36
_refine_diff_density_min         -0.35
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.016
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     505
_refine_ls_number_reflns         3662
_refine_ls_R_factor_gt           0.0647
_refine_ls_shift/su_max          0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.12600(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.1826
_reflns_number_gt                3271
_reflns_number_total             6113
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b107785f.txt
_cod_data_source_block           tfk
_cod_original_cell_volume        1859.2(7)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C34 H36 K N3 O18 '
_cod_database_code               7114097