Molecules That Assemble by Sound: An Application to the Instant Gelation of Stable Organic Fluids
Naota, Takeshi; Koori, Hiroshi; Journal of the American Chemical Society 127 (2005) 9324–9325; doi:10.1021/ja050809h

data_4119091
_publ_section_title
;
 Molecules That Assemble by Sound:&#x00A0; An Application to the Instant
 Gelation of Stable Organic Fluids
;
_journal_issue                   26
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              9324
_journal_page_last               9325
_journal_paper_doi               10.1021/ja050809h
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C41 H46 N4 O5 Pd2'
_chemical_formula_weight         887.64
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_Int_Tables_number      14
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90
_cell_angle_beta                 100.724(1)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   17.5075(5)
_cell_length_b                   12.4366(4)
_cell_length_c                   36.567(1)
_cell_measurement_reflns_used    126219
_cell_measurement_temperature    120.2
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      3.0
_cell_volume                     7822.8(4)
_computing_cell_refinement       PROCESS-AUTO
_computing_data_collection       PROCESS-AUTO
_computing_data_reduction        'teXsan Ver. 1.11'
_computing_publication_material  'teXsan Ver. 1.11'
_computing_structure_refinement  'teXsan Ver. 1.10'
_computing_structure_solution    SIR92
_diffrn_detector_area_resol_mean 10.00
_diffrn_measured_fraction_theta_full 0.9959
_diffrn_measured_fraction_theta_max 0.9959
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID Imaging Plate'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.7107
_diffrn_reflns_av_R_equivalents  0.044
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       47
_diffrn_reflns_limit_l_min       -47
_diffrn_reflns_number            122326
_diffrn_reflns_theta_full        27.45
_diffrn_reflns_theta_max         27.45
_exptl_absorpt_coefficient_mu    0.968
_exptl_absorpt_correction_T_max  0.824
_exptl_absorpt_correction_T_min  0.543
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   '(Higashi, 1995)'
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.507
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_refine_diff_density_max         1.53
_refine_diff_density_min         -1.54
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.228
_refine_ls_hydrogen_treatment    noref
_refine_ls_number_parameters     937
_refine_ls_number_reflns         17819
_refine_ls_R_factor_gt           0.0701
_refine_ls_shift/su_max          0.0024
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w = 1/[\s^2^(Fo^2^) + (0.08800(Max(Fo^2^,0) + 2Fc^2^)/3)^2^]'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_ref         0.2220
_reflns_number_gt                9360
_reflns_number_total             1045
_reflns_threshold_expression     F^2^>2.0\s(F^2^)
_cod_data_source_file            ja050809hsup1.cif
_cod_data_source_block           a5acetone_
_cod_original_formula_sum        'C41 H46 N4 O5 Pd2 '
_cod_database_code               4119091