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_7114095
_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 Cs N3 O18'
_chemical_formula_weight         907.57
_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                98.457(5)
_cell_angle_beta                 103.291(4)
_cell_angle_gamma                69.952(4)
_cell_formula_units_Z            2
_cell_length_a                   13.007(2)
_cell_length_b                   13.927(2)
_cell_length_c                   12.012(2)
_cell_measurement_reflns_used    9737
_cell_measurement_temperature    243.2
_cell_measurement_theta_max      68.2
_cell_measurement_theta_min      3.4
_cell_volume                     1983.8(5)
_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 0.9091
_diffrn_measured_fraction_theta_max 0.9091
_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  0.043
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            10921
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_exptl_absorpt_coefficient_mu    7.970
_exptl_absorpt_correction_T_max  0.451
_exptl_absorpt_correction_T_min  0.173
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.420
_exptl_crystal_size_mid          0.280
_exptl_crystal_size_min          0.100
_refine_diff_density_max         2.08
_refine_diff_density_min         -2.23
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     505
_refine_ls_number_reflns         5672
_refine_ls_R_factor_gt           0.0729
_refine_ls_shift/su_max          0.0024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.20000(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2156
_reflns_number_gt                5672
_reflns_number_total             6622
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b107785f.txt
_cod_data_source_block           cs
_cod_original_cell_volume        1983.9(5)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C34 H36 Cs N3 O18 '
_cod_database_code               7114095