Ultrasound-Induced Switching of Sheetlike Coordination Polymer Microparticles to Nanofibers Capable of Gelating Solvents
Shiyong Zhang; Shuaijun Yang; Jingbo Lan; Yurong Tang; Ying Xue; Jingsong You; Journal of the American Chemical Society 131 (2009) 1689–1691; doi:10.1021/ja808210z

data_4103887
_publ_contact_author_address
; 
Key Laboratory of Green Chemistry and Technology of 
Ministry of Education, College of Chemistry, and State 
Key Laboratory of Biotherapy, West China Hospital, 
Sichuan University, Chengdu 610064, PR China
;
_publ_contact_author_email       jsyou@scu.edu.cn
_publ_contact_author_fax         86-28-85412203
_publ_contact_author_name        'Professor Jingsong You'
_publ_contact_author_phone       86-28-85412203
_publ_section_title
;
 Ultrasound-Induced Switching of Sheetlike Coordination Polymer
 Microparticles to Nanofibers Capable of Gelating Solvents
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              1689
_journal_page_last               1691
_journal_paper_doi               10.1021/ja808210z
_journal_volume                  131
_journal_year                    2009
_chemical_formula_sum            'C18 H16 N4 O'
_chemical_formula_weight         304.35
_space_group_IT_number           15
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 110.54(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   20.588(3)
_cell_length_b                   9.481(3)
_cell_length_c                   8.455(3)
_cell_measurement_reflns_used    20
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      7.73
_cell_measurement_theta_min      4.79
_cell_volume                     1545.5(8)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  CAD4
_diffrn_measurement_method       Omega/2-Theta
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0037
_diffrn_reflns_av_sigmaI/netI    0.0587
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            1435
_diffrn_reflns_theta_full        25.45
_diffrn_reflns_theta_max         25.45
_diffrn_reflns_theta_min         2.11
_diffrn_standards_decay_%        3.513
_diffrn_standards_interval_count 300
_diffrn_standards_number         3
_exptl_absorpt_coefficient_mu    0.085
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.299
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             632
_exptl_crystal_size_max          0.24
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.10
_refine_diff_density_max         0.179
_refine_diff_density_min         -0.142
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       0.020(2)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc^2^\l^3^/sin(2\q)]^-1/4^
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     111
_refine_ls_number_reflns         1434
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      0.950
_refine_ls_R_factor_all          0.1257
_refine_ls_R_factor_gt           0.0439
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[\s^2^(Fo^2^)+(0.0645P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1007
_refine_ls_wR_factor_ref         0.1230
_reflns_number_gt                725
_reflns_number_total             1434
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ja808210z_si_003.cif
_cod_data_source_block           bibp-H2O
_cod_depositor_comments
;
The following automatic conversions were performed:

'_refine_ls_weighting_scheme' value 'calc
w=1/[\s^2^(Fo^2^)+(0.0645P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3' was
changed to 'calc'. New tag '_refine_ls_weighting_details' was
created. The value of the new tag was set to
'w=1/[\s^2^(Fo^2^)+(0.0645P)^2^+0.0000P] where P=(Fo^2^+2Fc^2^)/3'.

Automatic conversion script
Id: cif_fix_values 3143 2015-03-26 13:38:13Z robertas 
;
_cod_original_cell_volume        1545.5(7)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_database_code               4103887