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_7114096
_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 N3 O18 Rb'
_chemical_formula_weight         860.14
_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 12:01:25 2001'
_audit_creation_method           'by teXsan'
_cell_angle_alpha                101.057(5)
_cell_angle_beta                 103.398(3)
_cell_angle_gamma                69.709(6)
_cell_formula_units_Z            2
_cell_length_a                   12.993(2)
_cell_length_b                   14.212(1)
_cell_length_c                   11.799(2)
_cell_measurement_reflns_used    8579
_cell_measurement_temperature    243.2
_cell_measurement_theta_max      65.6
_cell_measurement_theta_min      3.7
_cell_volume                     1973.1(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    SIR88
_diffrn_measured_fraction_theta_full 0.9127
_diffrn_measured_fraction_theta_max 0.9127
_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  0.056
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            11153
_diffrn_reflns_theta_full        68.25
_diffrn_reflns_theta_max         68.25
_exptl_absorpt_coefficient_mu    2.418
_exptl_absorpt_correction_T_max  0.785
_exptl_absorpt_correction_T_min  0.499
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.448
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.260
_exptl_crystal_size_mid          0.240
_exptl_crystal_size_min          0.100
_refine_diff_density_max         1.06
_refine_diff_density_min         -0.64
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.945
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     505
_refine_ls_number_reflns         4051
_refine_ls_R_factor_gt           0.0871
_refine_ls_shift/su_max          0.0001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.07500(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2311
_reflns_number_gt                4051
_reflns_number_total             6586
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            b107785f.txt
_cod_data_source_block           d
_cod_original_cell_volume        1973.0(4)
_cod_original_sg_symbol_H-M      'P -1         '
_cod_original_formula_sum        'C34 H36 N3 O18 Rb '
_cod_database_code               7114096